MARVEL Dataset Index

The dataset index lists all published datasets resulting from NCCR MARVEL research. It is updated every year, in February. Most of the datasets are available on the Materials Cloud Archive open repository. Below is the general list. For datasets related to a specific project, click on the links hereafter: DD1, DD2, DD3, DD4, DD5, DD6, Inc1, Inc2, OSP, HPC.

Last update 25 February 2022

10.24435/materialscloud:75-2h — Landau levels as a probe for band topology in graphene moiré superlattices, by Q. Wu, J. Liu, Y. Guan, O. V. Yazyev
Related MARVEL publication:
- Q. Wu, J. Liu, Y. Guan, O. V. Yazyev, Landau Levels as a Probe for Band Topology in Graphene Moiré Superlattices, Physical Review Letters 126, 056401 (2021). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:mx-3a — A unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, by T. Chiarotti, N. Marzari, A. Ferretti
Related MARVEL publication:
- T. Chiarotti, N. Marzari, A. Ferretti, A unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, arXiv:2109.07972 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:2c-7c — Modeling peak-aged precipitate strengthening in Al-Mg-Si alloys, by Y. Hu, W. Curtin
Related MARVEL publication:
- Y. Hu, W. A. Curtin, Modeling peak-aged precipitate strengthening in Al–Mg–Si alloys, Journal of the Mechanics and Physics of Solids 151, 104378 (2021). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:k4-j5 — Fully ab-initio electronic structure of Ca₂RuO₄, by F. Petocchi, V. Christiansson, P. Werner
Related MARVEL publication:
- F. Petocchi, V. Christiansson, P. Werner, Fully ab initio electronic structure of Ca₂RuO₄, Physical Review B 104, 195146 (2021). [Open Access URL]
  Group(s): Werner / Project(s): DD5
10.24435/materialscloud:mc-kj — On-surface synthesis and characterization of nitrogen-substituted undecacenes, by K. Eimre, J. I. Urgel, H. Hayashi, M. Di Giovannantonio, P. Ruffieux, S. Sato, S. Otomo, Y. S. Chan, N. Aratani, D. Passerone, O. Gröning, H. Yamada, R. Fasel, C. A. Pignedoli
Related MARVEL publication:
- K. Eimre, J. I. Urgel, H. Hayashi, M. Di Giovannantonio, P. Ruffieux, S. Sato, S. Otomo, Y. S. Chan, N. Aratani, D. Passerone, O. Gröning, H. Yamada, R. Fasel, C. A. Pignedoli, On-surface synthesis and characterization of nitrogen-substituted undecacenes, Nature Communications 13, 511 (2022). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:zx-nv — Discovery of Ĉ₂ rotation anomaly in topological crystalline insulator SrPb, by W. Fan, S. Nie, C. Wang, B. Fu, C. Yi, S. Gao, Z. Rao, D. Yan, J. Ma, M. Shi, Y. Huang, Y. Shi, Z. Wang, T. Qian, H. Ding
Related MARVEL publication:
- W. Fan, S. Nie, C. Wang, B. Fu, C. Yi, S. Gao, Z. Rao, D. Yan, J. Ma, M. Shi, Y. Huang, Y. Shi, Z. Wang, T. Qian, H. Ding, Discovery of Ĉ₂ rotation anomaly in topological crystalline insulator SrPb, Nature Communications 12, 2052 (2021). [Open Access URL]
  Group(s): Shi / Project(s): DD6
10.24435/materialscloud:2k-cy — DFT data for giant hardening response in AlMgZn(Cu) alloys, by D. Marchand, C. William
Related MARVEL publication:
- L. Stemper, M. A. Tunes, P. Dumitraschkewitz, F. Mendez-Martin, R. Tosone, D. Marchand, W. A. Curtin, P. J. Uggowitzer, S. Pogatscher, Giant hardening response in AlMgZn(Cu) alloys, Acta Materialia 206, 116617 (2021). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:tb-dq — Modeling the Ga/As binary system across temperatures and compositions from first principles, by G. Imbalzano, M. Ceriotti
Related MARVEL publication:
- G. Imbalzano, M. Ceriotti, Modeling the Ga/As binary system across temperatures and compositions from first principles, Physical Review Materials 5, 063804 (2021). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD2
10.24435/materialscloud:js-pz — SPAᴴM: the spectrum of approximated hamiltonian matrices representations, by A. Fabrizio, K. R. Briling, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, K. R. Briling, C. Corminboeuf, SPA^HM: the Spectrum of Approximated Hamiltonian Matrices representations, arXiv:2110.13037 (2021). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:g0-yc — Wigner formulation of thermal transport in solids, by M. Simoncelli, N. Marzari, F. Mauri
Related MARVEL publication:
- M. Simoncelli, N. Marzari, F. Mauri, Wigner formulation of thermal transport in solids, arXiv:2112.06897 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:ng-f1 — Multicellularity of delicate topological insulators, by A. Nelson, T. Neupert, T. Bzdušek, A. Alexandradinata
Related MARVEL publication:
- A. Nelson, T. Neupert, T. Bzdušek, A. Alexandradinata, Multicellularity of Delicate Topological Insulators, Physical Review Letters 126, 216404 (2021). [Open Access URL]
  Group(s): Neupert / Project(s): DD6
10.24435/materialscloud:hj-xe — Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression, by B. Parsaeifard, D. Tomerini, D. S. De, S. Goedecker
Related MARVEL publications:
- B. Parsaeifard, D. S. De, A. S. Christensen, F. A. Faber, E. Kocer, S. De, J. Behler, O. A. von Lilienfeld, S. Goedecker, An assessment of the structural resolution of various fingerprints commonly used in machine learning, Machine Learning: Science and Technology 2, 015018 (2021). [Open Access URL]
  Group(s): Goedecker, von Lilienfeld / Project(s): DD1, INC2
- B. Parsaeifard, D. S. De, J. A. Finkler, S. Goedecker, Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System, Condensed Matter 6, 9 (2021). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
- B. Parsaeifard, D. Tomerini, D. S. De, S. Goedecker, Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression, The Journal of Chemical Physics 153, 214104 (2020). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2d-3e — Equivariant representations for molecular Hamiltonians, by J. Nigam, M. J. Willatt, M. Ceriotti
Related MARVEL publication:
- J. Nigam, M. J. Willatt, M. Ceriotti, Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties, The Journal of Chemical Physics 156, 014115 (2022).
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:3v-pw — Double-Hybrid Density functionals for the condensed phase: gradients, stress tensor, and Auxiliary-Density Matrix Method acceleration, by F. Stein, J. Hutter
Related MARVEL publication:
- T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, M. Brštnik Urban ad Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, The Journal of Chemical Physics 152, 194103 (2020). [Open Access URL]
  Group(s): Hutter, Laino, VandeVondele / Project(s): DD4
10.24435/materialscloud:7y-1a — Ab initio modeling of thermal transport through van der Waals materials, by S. Fiore, M. Luisier
Related MARVEL publication:
- S. Fiore, M. Luisier, Ab initio modeling of thermal transport through van der Waals materials, Physical Review Materials 4, 094005 (2020). [Open Access URL]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:n0-cs — Unidirectional Kondo scattering in layered NbS₂, by E. Martino, C. Putzke, M. König, P. J. W. Moll, H. Berger, D. LeBoeuf, M. Leroux, C. Proust, A. Akrap, H. Kirmse, C. Koch, S. Zhang, Q. Wu, O. V. Yazyev, L. Forró, K. Semeniuk
Related MARVEL publication:
- E. Martino, C. Putzke, M. König, P. J. W. Moll, H. Berger, D. LeBoeuf, M. Leroux, C. Proust, A. Akrap, H. Kirmse, C. Koch, S. Zhang, Q. Wu, O. V. Yazyev, L. Forró, K. Semeniuk, Unidirectional Kondo scattering in layered NbS₂, npj 2D Materials and Applications 5, 86 (2021). [Open Access URL]
  Group(s): Akrap, Yazyev / Project(s): DD6
10.24435/materialscloud:3v-0q — Quantum electronic transport across ‘bite’ defects in graphene nanoribbons, by M. Pizzochero, K. Čerņevičs, G. Borin Barin, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev
Related MARVEL publication:
- M. Pizzochero, K. Čerņevičs, G. Borin Barin, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev, Quantum Electronic Transport Across `Bite' Defects in Graphene Nanoribbons, 2D Materials 8, 035025 (2021). [Open Access URL]
  Group(s): Fasel, Yazyev / Project(s): DD3, DD6
10.24435/materialscloud:ya-e0 — Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W₂N₃, by D. Campi, S. Kumari, N. Marzari
Related MARVEL publication:
- D. Campi, S. Kumari, N. Marzari, Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W₂N₃, Nano Letters 21, 3435–3442 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:4f-n7 — Unconventional transverse transport above and below the magnetic transition temperature in Weyl semimetal EuCd₂As₂, by Y. Xu, L. Das, J. Ma, C. Yi, S. Nie, Y. Shi, A. Tiwari, S. Tsirkin, T. Neupert, M. Medarde, M. Shi, J. Chang, T. Shang
Related MARVEL publication:
- Y. Xu, L. Das, J. Z. Ma, C. J. Yi, S. M. Nie, Y. G. Shi, A. Tiwari, S. S. Tsirkin, T. Neupert, M. Medarde, M. Shi, J. Chang, T. Shang, Unconventional Transverse Transport above and below the Magnetic Transition Temperature in Weyl Semimetal EuCd₂As₂, Physical Review Letters 126, 076602 (2021). [Open Access URL]
  Group(s): Medarde, Neupert, Shi / Project(s): DD6
10.24435/materialscloud:48-0e — Graphene nanoribbons with mixed cove-cape-zigzag edge structure, by P. P. Shinde, J. Liu, T. Dienel, O. Gröning, T. Dumslaff, M. Mühlinghaus, A. Narita, K. Müllen, C. A. Pignedoli, R. Fasel, P. Ruffieux, D. Passerone
Related MARVEL publication:
- P. P. Shinde, J. Liu, T. Dienel, O. Gröning, T. Dumslaff, M. Mühlinghaus, A. Narita, K. Müllen, C. A. Pignedoli, R. Fasel, P. Ruffieux, D. Passerone, Graphene nanoribbons with mixed cove-cape-zigzag edge structure, Carbon 175, 50–59 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:g6-ft — 3DMolNet: a generative network for molecular structures, by V. Nesterov, M. Wieser, V. Roth
Related MARVEL publication:
- V. Nesterov, M. Wieser, V. Roth, 3DMolNet: A Generative Network for Molecular Structures, arXiv:2010.06477 (2020). [Open Access URL]
  Group(s): Roth / Project(s): INC2
10.24435/materialscloud:3j-c8 — Assessment of approximate methods for anharmonic free energies, by V. Kapil, E. Engel, M. Rossi, M. Ceriotti
Related MARVEL publication:
- V. Kapil, E. Engel, M. Rossi, M. Ceriotti, Assessment of Approximate Methods for Anharmonic Free Energies, Journal of Chemical Theory and Computation 15, 5845–5857 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:td-wp — Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats, by V. Kapil, D. Wilkins, J. Lan, M. Ceriotti
Related MARVEL publication:
- V. Kapil, D. M. Wilkins, J. Lan, M. Ceriotti, Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats, The Journal of Chemical Physics 152, 124104 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:ee-vg — Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals, by R. De Gennaro, N. Colonna, E. Linscott, N. Marzari
Related MARVEL publication:
- D. G. Riccardo, C. Nicola, L. Edward, M. Nicola, Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals, arXiv:2111.09550 (2021). [Open Access URL]
  Group(s): Kenzelmann, Marzari / Project(s): OSP
10.24435/materialscloud:vk-qd — Finite-temperature materials modeling from the quantum nuclei to the hot electrons regime, by N. Lopanitsyna, C. Ben Mahmoud, M. Ceriotti
Related MARVEL publication:
- N. Lopanitsyna, C. B. Mahmoud, M. Ceriotti, Finite-temperature materials modeling from the quantum nuclei to the hot electron regime, Physical Review Materials 5, 043802 (2021).
  Group(s): Ceriotti / Project(s): DD2
10.24435/materialscloud:yg-r0 — Effects of perturbation order and basis set on alchemical predictions within 14 electron diatomic molecules series, detailed analysis of the various sources of errors, by G. Domenichini, G. F. Von Rudorff, O. A. Von Lilienfeld
Related MARVEL publication:
- G. Domenichini, G. F. von Rudorff, O. A. von Lilienfeld, Effects of perturbation order and basis set on alchemical predictions, The Journal of Chemical Physics 153, 144118 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.24435/materialscloud:jf-zq — Oxygen vacancies in strontium titanate: a DFT+DMFT study, by J. Souto-Casares, N. A. Spaldin, C. Ederer
Related MARVEL publication:
- J. Souto-Casares, N. A. Spaldin, C. Ederer, Oxygen vacancies in strontium titanate: A DFT+DMFT study, Physical Review Research 3, 023027 (2021). [Open Access URL]
  Group(s): Ederer, Spaldin / Project(s): DD5
10.24435/materialscloud:xf-r3 — Edge disorder in bottom-up zigzag graphene nanoribbons: implications for magnetism and quantum electronic transport, by M. Pizzochero, G. Borin Barin, K. Čerņevičs, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev
Related MARVEL publication:
- M. Pizzochero, G. B. Barin, K. Čerņevičs, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev, Edge Disorder in Bottom-Up Zigzag Graphene Nanoribbons: Implications for Magnetism and Quantum Electronic Transport, The Journal of Physical Chemistry Letters 12, 4692–4696 (2021). [Open Access URL]
  Group(s): Fasel, Yazyev / Project(s): DD3, DD6
10.24435/materialscloud:vk-wp — Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection, by G. Buchs, M. Marganska, J. W. González, K. Eimre, C. A. Pignedoli, D. Passerone, A. Ayuela, O. Gröning, D. Bercioux
Related MARVEL publication:
- G. Buchs, M. Marganska, J. W. González, K. Eimre, C. A. Pignedoli, D. Passerone, A. Ayuela, O. Gröning, D. Bercioux, Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection, Applied Physics Reviews 8, 021406 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:8c-r3 — Ab initio modeling framework for Majorana transport in 2D materials: towards topological quantum computing, by Y. Lee, T. Agarwal, M. Luisier
Related MARVEL publication:
- Y. Lee, T. Agarwal, M. Luisier, Ab initio modeling framework for Majorana transport in 2D materials: towards topological quantum computing, in Proceedings of the 2020 IEEE International Electron Devices Meeting (IEDM) (IEEE, Piscataway, NJ, USA, 2020), IEDM 2020, pp. 30.3:1–30.3:4. [Open Access URL]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:3s-b5 — Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to d⁴ perovskites, by M. E. Merkel, C. Ederer
Related MARVEL publication:
- M. E. Merkel, C. Ederer, Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to d⁴ perovskites, Physical Review B 104, 165135 (2021). [Open Access URL]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:2a-yh — Common workflows for computing material properties using different quantum engines, by S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi
Related MARVEL publication:
- S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi, Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD3, DD4, OSP
10.24435/materialscloud:2v-ft — Impact of orientation misalignments on black phosphorus ultrascaled field-effect transistors, by C. Klinkert, S. Fiore, J. Backmann, Y. Lee, M. Luisier
Related MARVEL publication:
- C. Klinkert, S. Fiore, J. Backman, Y. Lee, M. Luisier, Impact of Orientation Misalignments on Black Phosphorus Ultrascaled Field-Effect Transistors, IEEE Electron Device Letters 42, 434–437 (2021). [Open Access URL]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:vv-y6 — Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery, by S. Mishra, X. Yao, Q. Chen, K. Eimre, O. Gröning, R. Ortiz, M. Di Giovannantonio, J. C. Sancho-García, J. Fernández-Rossier, C. A. Pignedoli, K. Müllen, P. Ruffieux, A. Narita, R. Fasel
Related MARVEL publication:
- S. Mishra, X. Yao, Q. Chen, K. Eimre, O. Gröning, R. Ortiz, M. D. Giovannantonio, J. C. Sancho-García, J. Fernández-Rossier, C. A. Pignedoli, K. Müllen, P. Ruffieux, A. Narita, R. Fasel, Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery, Nature Chemistry 13, 581–586 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:bj-bh — Flat bands with fragile topology through superlattice engineering on single-layer graphene, by A. Skurativska, S. S. Tsirkin, F. D Natterer, T. Neupert, M. H Fischer
Related MARVEL publication:
- A. Skurativska, S. S. Tsirkin, F. D. Natterer, T. Neupert, M. H. Fischer, Flat bands with fragile topology through superlattice engineering on single-layer graphene, Physical Review Research 3, L032003 (2021). [Open Access URL]
  Group(s): Neupert / Project(s): DD6
10.24435/materialscloud:cp-6s — Nonlinear quantum magnetophononics in SrCu2(BO3)2, by F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg
Related MARVEL publication:
- F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg, Ultrafast Frustration-Breaking and Magnetophononic Driving of Singlet Excitations in a Quantum Magnet, arXiv:2101.01189 (2021). [Open Access URL]
  Group(s): Kenzelmann / Project(s): OSP
10.24435/materialscloud:av-cy — Synthesis and characterization of [7]triangulene, by S. Mishra, K. Xu, K. Eimre, K. Hartmut, J. Ma, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- S. Mishra, K. Xu, K. Eimre, H. Komber, J. Ma, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, Synthesis and characterization of [7]triangulene, Nanoscale 13, 1624–1628 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:a6-2z — On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenzenoid moieties, by J. I. Urgel, J. Bock, M. Di Giovannantonio, P. Ruffieux, C. A. Pignedoli, M. Kivala, R. Fasel
Related MARVEL publication:
- J. I. Urgel, J. Bock, M. D. Giovannantonio, P. Ruffieux, C. A. Pignedoli, M. Kivala, R. Fasel, On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenzenoid moieties, RSC Advances 11, 23437–23441 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:yc-k5 — On-surface activation of benzylic C–H bonds for the synthesis of pentagon-fused graphene nanoribbons, by X. Xu, M. Di Giovannantonio, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, R. Fasel, A. Narita
Related MARVEL publication:
- X. Xu, M. D. Giovannantonio, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, R. Fasel, A. Narita, On-surface activation of benzylic C-H bonds for the synthesis of pentagon-fused graphene nanoribbons, Nano Research 14, 4754–4759 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2p-e8 — Quantifying photoinduced polaronic distortions in inorganic lead halide perovskites nanocrystals, by O. Cannelli, N. Colonna, M. Puppin, T. Rossi, D. Kinschel, L. Leroy, J. Löffler, A. M. March, G. Doumy, A. A. Haddad, M. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S. C. Boehme, M. V. Kovalenko, M. Chergui, G. F. Mancini
Related MARVEL publication:
- O. Cannelli, N. Colonna, M. Puppin, T. C. Rossi, D. Kinschel, L. M. D. Leroy, J. Löffler, J. M. Budarz, A. M. March, G. Doumy, A. A. Haddad, M. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S. C. Boehme, M. V. Kovalenko, M. Chergui, G. F. Mancini, Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals, Journal of the American Chemical Society 143, 9048–9059 (2021). [Open Access URL]
  Group(s): Kenzelmann / Project(s): OSP
10.24435/materialscloud:pm-8p — Asymmetric elimination reaction on chiral metal surfaces, by S. Stolz, M. Danese, M. Di Giovannantonio, J. I. Urgel, Q. Sun, A. Kinikar, M. Bommert, S. Mishra, H. Brune, O. Gröning, D. Passerone, R. Widmer
Related MARVEL publication:
- S. Stolz, M. Danese, M. D. Giovannantonio, J. I. Urgel, Q. Sun, A. Kinikar, M. Bommert, S. Mishra, H. Brune, O. Gröning, D. Passerone, R. Widmer, Asymmetric Elimination Reaction on Chiral Metal Surfaces, Advanced Materials 34, 2104481 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:e8-aq — Observation of fractional edge excitations in nanographene spin chains, by S. Mishra, G. Catarina, F. Wu, R. Ortiz, D. Jacob, K. Eimre, J. Ma, C. A. Pignedoli, X. Feng, P. Ruffieux, J. Fernández-Rossier, R. Fasel
Related MARVEL publication:
- S. Mishra, G. Catarina, F. Wu, R. Ortiz, D. Jacob, K. Eimre, J. Ma, C. A. Pignedoli, X. Feng, P. Ruffieux, J. Fernández-Rossier, R. Fasel, Observation of fractional edge excitations in nanographene spin chains, Nature 598, 287–292 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:f4-wv — Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, by Y. Xiong, Q. Campbell, J. Fanghanel, C. Badding, H. Wang, N. Kirchner-Hall, M. Theibault, I. Timrov, J. Mondschein, K. Seth, R. Katz, A. Molina Villarino, B. Pamuk, M. Penrod, M. Khan, T. Rivera, N. Smith, X. Quintana, P. Orbe, C. Fennie, S. Asem-Hiablie, J. Young, T. Deutsch, M. Cococcioni, V. Gopalan, H. Abruña, R. Schaak, I. Dabo
Related MARVEL publication:
- Y. Xiong, Q. T. Campbell, J. Fanghanel, C. K. Badding, H. Wang, N. E. Kirchner-Hall, M. J. Theibault, I. Timrov, J. S. Mondschein, K. Seth, R. Katz, A. M. Villarino, B. Pamuk, M. E. Penrod, M. M. Khan, T. Rivera, N. C. Smith, X. Quintana, P. Orbe, C. J. Fennie, S. Asem-Hiablie, J. L. Young, T. G. Deutsch, M. Cococcioni, V. Gopalan, H. D. Abruña, R. E. Schaak, I. Dabo, Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, Energy & Environmental Science 14, 2335–2348 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:vp-ft — Bayesian probabilistic assignment of chemical shifts in organic solids, by M. Cordova, M. Balodis, B. Simões De Almeida, M. Ceriotti, L. Emsley
Related MARVEL publication:
- M. Cordova, M. Balodis, B. Simões de Almeida, M. Ceriotti, L. Emsley, Bayesian probabilistic assignment of chemical shifts in organic solids, Science Advances 7, eabk2341 (2021). [Open Access URL]
  Group(s): Ceriotti, Emsley / Project(s): DD1
10.24435/materialscloud:j7-51 — On-surface synthesis and characterization of super-nonazethrene, by E. Turco, S. Mishra, J. Melidonie, K. Eimre, S. Obermann, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- E. Turco, S. Mishra, J. Melidonie, K. Eimre, S. Obermann, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, On-Surface Synthesis and Characterization of Super-nonazethrene, The Journal of Physical Chemistry Letters 12, 8314–8319 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:7z-g6 — Sensitivity benchmarks of structural representations for atomic-scale machine learning, by S. Pozdnyakov, M. Ceriotti
Related MARVEL publication:
- S. N. Pozdnyakov, L. Zhang, C. Ortner, G. Csányi, M. Ceriotti, Local invertibility and sensitivity of atomic structure-feature mappings, Open Research Europe 1, 126 (2021).
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:pn-w9 — Gas transport across carbon nitride nanopores: a comparison of van der Waals functionals against the random-phase approximation, by M. Tohidi Vahdat, D. Campi, N. Colonna, N. Marzari, K. Agrawal Varoon
Related MARVEL publication:
- M. T. Vahdat, D. Campi, N. Colonna, N. Marzari, K. V. Agrawal, Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation, The Journal of Physical Chemistry C 125, 18896 (2021). [Open Access URL]
  Group(s): Kenzelmann, Marzari / Project(s): DD3, OSP
10.24435/materialscloud:5f-y0 — Ultrafast electron localization in the EuNi₂(Si_0.21Ge_0.79)₂ correlated metal, by J. Mardegan, S. Zerdane, G. Mancini, V. Esposito, J. Rouxel, R. Mankowsky, C. Svetina, N. Gurung, S. Parchenko, M. Porer, B. Burganov, Y. Deng, P. Beaud, G. Ingold, B. Pedrini, C. Arrell, C. Erny, A. Dax, H. Lemke, M. Decker, N. Ortiz, C. Milne, G. Smolentsev, L. Maurel, S. Johnson, A. Mitsuda, H. Wada, Y. Yokoyama, H. Wadati, U. Staub
Related MARVEL publication:
- J. R. L. Mardegan, S. Zerdane, G. Mancini, V. Esposito, J. R. Rouxel, R. Mankowsky, C. Svetina, N. Gurung, S. Parchenko, M. Porer, B. Burganov, Y. Deng, P. Beaud, G. Ingold, B. Pedrini, C. Arrell, C. Erny, A. Dax, H. Lemke, M. Decker, N. Ortiz, C. Milne, G. Smolentsev, L. Maurel, S. L. Johnson, A. Mitsuda, H. Wada, Y. Yokoyama, H. Wadati, U. Staub, Ultrafast electron localization in the EuNi₂(Si_0.21Ge_0.79)₂ correlated metal, Physical Review Research 3, 033211 (2021). [Open Access URL]
  Group(s): Staub / Project(s): DD5
10.24435/materialscloud:jt-32 — Ab initio electron-phonon interactions in correlated electron systems, by J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi
Related MARVEL publication:
- J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi, Ab Initio Electron-Phonon Interactions in Correlated Electron Systems, Physical Review Letters 127, 126404 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:js-me — Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems, by A. Bussy, J. Hutter
Related MARVEL publication:
- A. Bussy, J. Hutter, Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems, Physical Chemistry Chemical Physics 23, 4736–4746 (2021). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.24435/materialscloud:pp-qe — Hidden bulk and surface effects in the spin polarization of the nodal-line semimetal ZrSiTe, by G. Gatti, D. Gosálbez-Martínez, S. Roth, M. Fanciulli, M. Zacchigna, M. Kalläne, K. Rossnagel, C. Jozwiak, A. Bostwick, E. Rotenberg, A. Magrez, H. Berger, I. Vobornik, J. Fujii, O. V. Yazyev, M. Grioni, A. Crepaldi
Related MARVEL publication:
- G. Gatti, D. Gosálbez-Martínez, S. Roth, M. Fanciulli, M. Zacchigna, M. Kalläne, K. Rossnagel, C. Jozwiak, A. Bostwick, E. Rotenberg, A. Magrez, H. Berger, I. Vobornik, J. Fujii, O. V. Yazyev, M. Grioni, A. Crepaldi, Hidden bulk and surface effects in the spin polarization of the nodal-line semimetal ZrSiTe, Communications on Physics 4, 54 (2021). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:r8-tj — First principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states, by A. Bussy, J. Hutter
Related MARVEL publication:
- A. Bussy, J. Hutter, First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states, The Journal of Chemical Physics 155, 034108 (2021). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.24435/materialscloud:nj-2g — The importance of nuclear quantum effects for NMR crystallography, by E. A. Engel, V. Kapil, M. Ceriotti
Related MARVEL publication:
- E. A. Engel, V. Kapil, M. Ceriotti, Importance of Nuclear Quantum Effects for NMR Crystallography, The Journal of Physical Chemistry Letters 12, 7701–7707 (2021).
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:76-zf — Electronic structure of water from Koopmans-compliant functionals, by J. Moraes De Almeida, N. Linh Nguyen, N. Colonna, W. Chen, C. Rodrigues Miranda, A. Pasquarello, N. Marzari
Related MARVEL publication:
- J. M. d. Almeida, N. L. Nguyen, N. Colonna, W. Chen, C. R. Miranda, A. Pasquarello, N. Marzari, Electronic Structure of Water from Koopmans-Compliant Functionals, Journal of Chemical Theory and Computation 17, 3923–3930 (2021). [Open Access URL]
  Group(s): Marzari, Pasquarello / Project(s): DD4, OSP
10.24435/materialscloud:m2-31 — Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses, by R. Géneaux, I. Timrov, C. Kaplan, A. Ross, P. Kraus, S. Leone
Related MARVEL publication:
- R. Géneaux, I. Timrov, C. J. Kaplan, A. D. Ross, P. M. Kraus, S. R. Leone, Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses, Physical Review Research 3, 033210 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:bf-cz — Importance of intersite Hubbard interactions in β-MnO₂: A first-principles DFT+U+V study, by R. Mahajan, I. Timrov, N. Marzari, A. Kashyap
Related MARVEL publication:
- R. Mahajan, I. Timrov, N. Marzari, A. Kashyap, Importance of intersite Hubbard interactions in β-MnO₂: A first-principles DFT+U+V study, Physical Review Materials 5, 104402 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:pg-50 — A microscopic picture of paraelectric perovskites from structural prototypes, by M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi
Related MARVEL publication:
- M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, A microscopic picture of paraelectric perovskites from structural prototypes, arXiv:2107.04628 (2021). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): OSP
10.24435/materialscloud:d0-fb — Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO_3-δ, by C. Ricca, U. Aschauer
Related MARVEL publication:
- C. Ricca, U. Aschauer, Interplay between polarization, strain, and defect pairs in Fe-doped SrMnO_3-δ, Physical Review Research 3, 033237 (2021). [Open Access URL]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:m0-bb — Observation of a singular Weyl point surrounded by charged nodal walls in PtGa, by J. Ma, Q. Wu, M. Song, S. Zhang, E. Guedes, S. Ekahana, M. Krivenkov, M. Yao, S. Gao, W. Fan, T. Qian, H. Ding, N. Plumb, M. Radovic, J. H. Dil, Y. Xiong, K. Manna, C. Felser, O. Yazyev, M. Shi
Related MARVEL publication:
- J. Ma, Q. Wu, M. Song, S. Zhang, E. B. Guedes, S. A. Ekahana, M. Krivenkov, M. Y. Yao, S. Gao, W. Fan, T. Qian, H. Ding, N. C. Plumb, M. Radovic, J. H. Dil, Y. Xiong, K. Manna, C. Felser, O. V. Yazyev, M. Shi, Observation of a singular Weyl point surrounded by charged nodal walls in PtGa, Nature Communications 12, 3994 (2021). [Open Access URL]
  Group(s): Shi, Yazyev / Project(s): DD6
10.24435/materialscloud:d8-0h — Impact of quantum-chemical metrics on the machine learning prediction of electron density, by K. R. Briling, A. Fabrizio, C. Corminboeuf
Related MARVEL publication:
- K. R. Briling, A. Fabrizio, C. Corminboeuf, Impact of quantum-chemical metrics on the machine learning prediction of electron density, The Journal of Chemical Physics 155, 024107 (2021). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:b2-j5 — First-principles predictions of Hall and drift mobilities in semiconductors, by S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, F. Giustino
Related MARVEL publication:
- S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, F. Giustino, First-principles predictions of Hall and drift mobilities in semiconductors, Physical Review Research 3, 043022 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:g7-e7 — Ferroelectricity promoted by cation/anion divacancies in SrMnO₃, by C. Ricca, D. Berkowitz, U. Aschauer
Related MARVEL publication:
- C. Ricca, D. Berkowitz, U. Aschauer, Ferroelectricity promoted by cation/anion divacancies in SrMnO₃, Journal of Materials Chemistry C 9, 13321–13330 (2021). [Open Access URL]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:8n-50 — Learning the exciton properties of azo-dyes, by A. Fabrizio, S. Vela, K. R. Briling, C. Corminboeuf
Related MARVEL publication:
- S. Vela, A. Fabrizio, K. R. Briling, C. Corminboeuf, Learning the Exciton Properties of Azo-dyes, The Journal of Physical Chemistry Letters 12, 5957–5962 (2021). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:f4-94 — Interplay between ferroelectricity and metallicity in BaTiO₃, by V. F. Michel, T. Esswein, N. A. Spaldin
Related MARVEL publication:
- V. F. Michel, T. Esswein, N. A. Spaldin, Interplay between ferroelectricity and metallicity in BaTiO₃, Journal of Materials Chemistry C 9, 8640–8649 (2021). [Open Access URL]
  Group(s): Spaldin / Project(s): DD5
10.24435/materialscloud:py-h3 — Global free-energy landscapes as a smoothly joined collection of local maps, by F. Giberti, G. Tribello, M. Ceriotti
Related MARVEL publication:
- F. Giberti, G. A. Tribello, M. Ceriotti, Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps, Journal of Chemical Theory and Computation 17, 3292–3308 (2021).
  Group(s): Ceriotti / Project(s): DD2
10.24435/materialscloud:1s-51 — Dictionary of 140k GDB and ZINC derived AMONs, by B. Huang, A. Von Lilienfeld
Related MARVEL publication:
- B. Huang, O. A. von lilienfeld, Dictionary of 140k GDB and ZINC derived AMONs, arXiv:2008.05260 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.24435/materialscloud:f2-b1 — Reinvestigating the surface and bulk electronic properties of Cd₃As₂, by S. Roth, H. Lee, A. Sterzi, M. Zacchigna, A. Politano, R. Sankar, F. Chou, G. Di Santo, L. Petaccia, O. V. Yazyev, A. Crepaldi
Related MARVEL publication:
- S. Roth, H. Lee, A. Sterzi, M. Zacchigna, A. Politano, R. Sankar, F. C. Chou, G. Di Santo, L. Petaccia, O. V. Yazyev, A. Crepaldi, Reinvestigating the surface and bulk electronic properties of Cd₃As₂, Physical Review B 97, 165439 (2018).
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:1m-6f — Persistence of a surface state arc in the topologically trivial phase of MoTe₂, by A. Crepaldi, G. Autès, A. Sterzi, G. Manzoni, M. Zacchigna, F. Cilento, I. Vobornik, J. Fujii, P. Bugnon, A. Magrez, H. Berger, F. Parmigiani, O. V. Yazyev, M. Grioni
Related MARVEL publication:
- A. Crepaldi, G. Autès, A. Sterzi, G. Manzoni, M. Zacchigna, F. Cilento, I. Vobornik, J. Fujii, P. Bugnon, A. Magrez, H. Berger, F. Parmigiani, O. V. Yazyev, M. Grioni, Persistence of a surface state arc in the topologically trivial phase of MoTe₂, Physical Review B 95, 041408 (2017).
  Group(s): Yazyev / Project(s): VP1
10.24435/materialscloud:ws-za — Enhanced ultrafast relaxation rate in the Weyl semimetal phase of MoTe₂ measured by time- and angle-resolved photoelectron spectroscopy, by A. Crepaldi, G. Autès, G. Gatti, S. Roth, A. Sterzi, G. Manzoni, M. Zacchigna, C. Cacho, R. T. Chapman, E. Springate, E. A. Seddon, P. Bugnon, A. Magrez, H. Berger, I. Vobornik, M. Kalläne, A. Quer, K. Rossnagel, F. Parmigiani, O. V. Yazyev, M. Grioni
Related MARVEL publication:
- A. Crepaldi, G. Autès, G. Gatti, S. Roth, A. Sterzi, G. Manzoni, M. Zacchigna, C. Cacho, R. T. Chapman, E. Springate, E. A. Seddon, P. Bugnon, A. Magrez, H. Berger, I. Vobornik, M. Kalläne, A. Quer, K. Rossnagel, F. Parmigiani, O. V. Yazyev, M. Grioni, Enhanced ultrafast relaxation rate in the Weyl semimetal phase of MoTe₂ measured by time- and angle-resolved photoelectron spectroscopy, Physical Review B 96, 241408(R) (2017). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:4v-0w — Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water, by M. Yang, L. Bonati, D. Polino, M. Parrinello
Related MARVEL publication:
- M. Yang, L. Bonati, D. Polino, M. Parrinello, Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water, Catalysis Today (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:vp-jf — Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine, by E. A. Engel, V. Kapil
Related MARVEL publication:
- V. Kapil, E. A. Engel, A complete description of thermodynamic stabilities of molecular crystals, arXiv:2102.13598 (2021). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:60-01 — Correlation between electronic and structural orders in 1T-TiSe₂, by H. Ueda, M. Porer, J. Mardegan, S. Parchenko, N. Gurung, F. Fabrizi, M. Ramakrishnan, L. Boie, M. Neugebauer, B. Burganov, M. Burian, S. Johnson, K. Rossnagel, U. Staub
Related MARVEL publication:
- H. Ueda, M. Porer, J. R. L. Mardegan, S. Parchenko, N. Gurung, F. Fabrizi, M. Ramakrishnan, L. Boie, M. J. Neugebauer, B. Burganov, M. Burian, S. L. Johnson, K. Rossnagel, U. Staub, Correlation between electronic and structural orders in 1T-TiSe₂, Physical Review Research 3, L022003 (2021). [Open Access URL]
  Group(s): Staub / Project(s): PP7, DD5
10.24435/materialscloud:dz-a0 — Simulating the ghost: quantum dynamics of the solvated electron, by J. Lan, V. Kapil, P. Gasparotto, M. Ceriotti, M. Iannuzzi, V. Rybkin
Related MARVEL publication:
- J. Lan, V. Kapil, P. Gasparotto, M. Ceriotti, M. Iannuzzi, V. V. Rybkin, Simulating the ghost: quantum dynamics of the solvated electron, Nature Communications 12, 766 (2021). [Open Access URL]
  Group(s): Ceriotti, Hutter / Project(s): DD1, DD4
10.24435/materialscloud:rr-2n — Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu₂O, by C. Ricca, U. Aschauer, L. Grad, M. Hengsberger, J. Osterwalder
Related MARVEL publication:
- C. Ricca, L. Grad, M. Hengsberger, J. Osterwalder, U. Aschauer, Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu₂O, Physical Review Research 3, 043219 (2021). [Open Access URL]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:jx-fp — Extensive benchmarking of DFT+U calculations for predicting band gaps, by N. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, I. Dabo
Related MARVEL publication:
- N. E. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, I. Dabo, Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps, Applied Sciences 11, 2395 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:8m-6d — Bias free multiobjective active learning for materials design and discovery, by K. M. Jablonka, G. Melpatti Jothiappan, S. Wang, B. Smit, B. Yoo
Related MARVEL publication:
- K. M. Jablonka, G. M. Jothiappan, S. Wang, B. Smit, B. Yoo, Bias free multiobjective active learning for materials design and discovery, Nature Communications 12, 2312 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:k1-rv — Machine learning for metallurgy: a neural network potential for Al-Mg-Si, by A. C. P. Jain, D. Marchand, A. Glensk, M. Ceriotti, W. A. Curtin
Related MARVEL publication:
- A. C. P. Jain, D. Marchand, A. Glensk, M. Ceriotti, W. A. Curtin, Machine learning for metallurgy III: A neural network potential for Al-Mg-Si, Physical Review Materials 5, 053805 (2021). [Open Access URL]
  Group(s): Ceriotti, Curtin / Project(s): DD2
10.24435/materialscloud:vp-ms — Efficient Kr/Xe separation from triangular g-C₃N₄ nanopores: density-functional theory calculations benchmarked with random phase approximation, by M. Tohidivahdat, D. Campi, N. Colonna, L. F. Villalobos, N. Marzari, K. Agrawal Varoon
Related MARVEL publication:
- M. T. Vahdat, D. Campi, N. Colonna, L. F. Villalobos, N. Marzari, K. V. Agrawal, Efficient Kr/Xe separation from triangular g-C₃N₄ nanopores, a simulation study, Journal of Materials Chemistry A 8, 17747 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:gr-1f — Radial spin texture of the Weyl fermions in chiral tellurium, by G. Gatti, D. Gosálbez-Martínez, S. S. Tsirkin, M. Fanciulli, M. Puppin, S. Polishchuk, S. Moser, L. Testa, E. Martino, S. Roth, P. Bugnon, L. Moreschini, A. Bostwick, C. Jozwiak, E. Rotenberg, G. Di Santo, L. Petaccia, I. Vobornik, J. Fujii, J. Wong, D. Jariwala, H. A. Atwater, H. M. Rønnow, M. Chergui, O. V. Yazyev, M. Grioni, A. Crepaldi
Related MARVEL publication:
- G. Gatti, D. Gosálbez-Martínez, S. S. Tsirkin, M. Fanciulli, M. Puppin, S. Polishchuk, S. Moser, L. Testa, E. Martino, S. Roth, P. Bugnon, L. Moreschini, A. Bostwick, C. Jozwiak, E. Rotenberg, G. Di Santo, L. Petaccia, I. Vobornik, J. Fujii, J. Wong, D. Jariwala, H. A. Atwater, H. M. Rønnow, M. Chergui, O. V. Yazyev, M. Grioni, A. Crepaldi, Radial Spin Texture of the Weyl Fermions in Chiral Tellurium, Physical Review Letters 125, 216402 (2020). [Open Access URL]
  Group(s): Neupert, Yazyev / Project(s): DD6
10.24435/materialscloud:b3-e5 — Structural involvement in the melting of the charge density wave in 1T-TiSe₂, by M. Burian, M. Porer, J. R. Mardegan, V. Esposito, S. Parchenko, B. Bulat, N. Gurung, M. Ramakrishnan, V. Scagnoli, H. Ueda, S. Francoual, F. Fabrizi, Y. Tanaka, T. Togashi, K. Rossnagel, S. L. Johnson, U. Staub
Related MARVEL publication:
- M. Burian, M. Porer, J. R. L. Mardegan, V. Esposito, S. Parchenko, B. Burganov, N. Gurung, M. Ramakrishnan, V. Scagnoli, H. Ueda, S. Francoual, F. Fabrizi, Y. Tanaka, T. Togashi, Y. Kubota, M. Yabashi, K. Rossnagel, S. L. Johnson, U. Staub, Structural involvement in the melting of the charge density wave in 1T-TiSe₂, Physical Review Research 3, 013128 (2021). [Open Access URL]
  Group(s): Staub / Project(s): PP7, DD5
10.24435/materialscloud:wz-fw — Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A GW+EDMFT investigation, by F. Petocchi, F. Nilsson, F. Aryasetiawan, P. Werner
Related MARVEL publication:
- F. Petocchi, F. Nilsson, F. Aryasetiawan, P. Werner, Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A GW+EDMFT investigation, Physical Review Research 2, 013191 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
10.24435/materialscloud:h0-kn — Normal State of Nd_(1-x)Sr_xNiO₂ from Self-Consistent GW+EDMFT, by F. Petocchi, V. Christiansson, F. Nilsson, F. Aryasetiawan, P. Werner
Related MARVEL publication:
- F. Petocchi, V. Christiansson, F. Nilsson, F. Aryasetiawan, P. Werner, Normal state of Nd_1-xSr_xNiO₂ from self-consistent GW+EDMFT, Physical Review X 10, 041047 (2020). [Open Access URL]
  Group(s): Werner / Project(s): DD5
10.24435/materialscloud:rs-1t — High Li-ion conductivity in tetragonal LGPO: a comparative first-principles study against known LISICON and LGPS phases, by G. Materzanini, L. Kahle, A. Marcolongo, N. Marzari
Related MARVEL publication:
- G. Materzanini, L. Kahle, A. Marcolongo, N. Marzari, High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases, Physical Review Materials 5, 035408 (2021). [Open Access URL]
  Group(s): Laino, Marzari / Project(s): INC1
10.24435/materialscloud:s4-g3 — Yield strength and misfit volumes of NiCoCr and implications for short-range-order, by B. Yin, W. Curtin
Related MARVEL publication:
- B. Yin, S. Yoshida, N. Tsuji, W. A. Curtin, Yield strength and misfit volumes of NiCoCr and implications for short-range-order, Nature Communications 11, 2507 (2020). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:33-h8 — Smart local orbitals for efficient calculations within density functional theory and beyond, by G. Gandus, A. Valli, D. Passerone, R. Stadler
Related MARVEL publication:
- G. Gandus, A. Valli, D. Passerone, R. Stadler, Smart Local Orbitals for Efficient Calculations within Density Functional Theory and Beyond, The Journal of Chemical Physics 153, 194103 (2020). [Open Access URL]
  Group(s): Passerone / Project(s): DD3
10.24435/materialscloud:2j-jz — Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction calculations, by M. Pizzochero, R. Yadav, O. V. Yazyev
Related MARVEL publication:
- M. Pizzochero, R. Yadav, O. V. Yazyev, Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction calculations, 2D Materials 7, 035005 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:6v-c9 — On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments, by L. M. Mateo, Q. Sun, K. Eimre, C. A. Pignedoli, T. Torres, R. Fasel, G. Bottari
Related MARVEL publication:
- L. M. Mateo, Q. Sun, K. Eimre, C. A. Pignedoli, T. Torres, R. Fasel, G. Bottari, On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments, Chemical Science 12, 247–252 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:ec-57 — Double-hybrid DFT functionals for the condensed phase: Gaussian and plane waves implementation and evaluation, by F. Stein, J. Hutter, V. V. Rybkin
Related MARVEL publication:
- F. Stein, J. Hutter, V. V. Rybkin, Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation, Molecules 25, 5174 (2020). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.24435/materialscloud:rz-fj — Transport signatures of temperature-induced chemical potential shift and Lifshitz transition in layered type-II Weyl semimetal TaIrTe₄, by Y. Jian, Q. Wu, M. Yang, Q. Feng, J. Duan, D. Chen, Q. Wang, W. Xiao, Y. Shi, O. V. Yazyev, Y. Yao
Related MARVEL publication:
- Y. Jian, Q. Wu, M. Yang, Q. Feng, J. Duan, D. Chen, Q. Wang, W. Xiao, Y. Shi, O. V. Yazyev, Y. Yao, Transport signatures of temperature-induced chemical potential shift and Lifshitz transition in layered type-II Weyl semimetal TaIrTe₄, 2D Materials 8, 015020 (2020).
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:hw-ws — Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO₂, by Q. Chen, Z. Hou, S. Zhang, B. Xu, Y. Zhou, H. Chen, S. Chen, J. Du, H. Wang, J. Yang, Q. Wu, O. V. Yazyev, M. Fang
Related MARVEL publication:
- Q. Chen, Z. Lou, S. Zhang, B. Xu, Y. Zhou, H. Chen, S. Chen, J. Du, H. Wang, J. Yang, Q. Wu, O. V. Yazyev, M. Fang, Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO₂, Physical Review B 102, 165133 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:ay-bf — Linear and quadratic magnetoresistance in the semimetal SiP₂, by Y. Zhou, Z. Lou, S. Zhang, H. Chen, Q. Chen, B. Xu, J. Du, J. Yang, H. Wang, C. Xi, L. Pi, Q. Wu, O. V. Yazyev, M. Fang
Related MARVEL publication:
- Y. Zhou, Z. Lou, S. Zhang, H. Chen, Q. Chen, B. Xu, J. Du, J. Yang, H. Wang, C. Xi, L. Pi, Q. Wu, O. V. Yazyev, M. Fang, Linear and quadratic magnetoresistance in the semimetal SiP₂, Physical Review B 102, 115145 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:be-eq — Correlated states in twisted double bilayer graphene, by C. Shen, Y. Chu, Q. Wu, N. Li, S. Wang, Y. Zhao, J. Tang, J. Liu, J. Tian, K. Watanabe, T. Taniguchi, R. Yang, Z. Y. Meng, D. Shi, O. V. Yazyev, G. Zhang
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- C. Shen, Y. Chu, Q. Wu, N. Li, S. Wang, Y. Zhao, J. Tang, J. Liu, J. Tian, K. Watanabe, T. Taniguchi, R. Yang, Z. Y. Meng, D. Shi, O. V. Yazyev, G. Zhang, Correlated states in twisted double bilayer graphene, Nature Physics 16, 520–525 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:tr-t9 — Multi-scale approach for the prediction of atomic scale properties, by A. Grisafi, J. Nigam, M. Ceriotti
Related MARVEL publication:
- A. Grisafi, J. Nigam, M. Ceriotti, Multi-scale approach for the prediction of atomic scale properties, Chemical Science 12, 2078–2090 (2021). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:3r-86 — Emergence of nontrivial low-energy Dirac fermions in antiferromagnetic EuCd₂As₂, by J. Ma, H. Wang, S. Nie, C. Yi, Y. Xu, H. Li, J. Jandke, W. Wulfhekel, Y. Huang, D. West, P. Richard, A. Chikina, V. Strocov, J. Mesot, H. Weng, S. Zhang, Y. Shi, T. Qian, H. Ding, M. Shi
Related MARVEL publication:
- J. Ma, H. Wang, S. Nie, C. Yi, Y. Xu, H. Li, J. Jandke, W. Wulfhekel, Y. Huang, D. West, P. Richard, A. Chikina, V. N. Strocov, J. Mesot, H. Weng, S. Zhang, Y. Shi, T. Qian, M. Shi, H. Ding, Emergence of Nontrivial Low-Energy Dirac Fermions in Antiferromagnetic EuCd₂As₂, Advanced Materials 32, 1907565 (2020).
  Group(s): Shi / Project(s): DD6
10.5281/zenodo.5814984 — Dataset of "Atomic-level description of thermal fluctuations in inorganic lead halide perovskites" publication, by O. Cannelli, J. Wiktor, N. Colonna, L. M. D. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini
Related MARVEL publication:
- C. Oliviero, W. Julia, C. Nicola, L. Ludmila, P. Michele, B. Camila, S. Ilia, K. Franziska, S. Grigory, K. M. V., P. Alfredo, C. Majed, M. G. F., Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, arXiv:2111.02179 (2021).
  Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
10.5281/zenodo.3994178 — Solving the inverse materials design problem with alchemical chirality, by G. F. V. Rudorff, O. A. V. Lilienfeld
Related MARVEL publication:
- G. F. von Rudorff, O. A. von Lilienfeld, Simplifying inverse materials design problems for fixed lattices with alchemical chirality, Science Advances 7, eabf1173 (2021). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.5281/zenodo.4195051 — The OPTIMADE Specification, by C. Andersen, R. Armiento, E. Blokhin, G. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston
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- C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. D. Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, X. Yang, OPTIMADE, an API for exchanging materials data, Scientific Data 8, 217 (2021). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): OSP
10.5281/zenodo.4432606 — Elucidating atmospheric brown carbon - Supplanting chemical intuition with exhaustive enumeration and machine learning, by E. Tapavicza, G. F. von Rudorff, D. O. De Haan, M. Contin, C. George, M. Riva, O. A. von Lilienfeld
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- E. Tapavicza, G. F. von Rudorff, D. O. D. Haan, M. Contin, C. George, M. Riva, O. A. von Lilienfeld, Elucidating an Atmospheric Brown Carbon Species—Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning, Environmental Science & Technology 55, 8447–8457 (2021). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.5281/zenodo.4925938 — Towards the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space, by S. Heinen, G. F. Von Rudorff, A. Von Lilienfeld
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- S. Heinen, G. F. von Rudorff, O. A. von Lilienfeld, Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space, The Journal of Chemical Physics 155, 064105 (2021). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.5281/zenodo.5482689 — Detecting topological band linearity via quantum oscillations at elevated temperatures, by C. Guo, A. Alexandradinata, C. Putzke, A. Estry, T. Tu, N. Kumar, F. Fan, S. Zhang, Q. Wu, O. V. Yazyev, K. R. Shirer, M. D. Bachmann, H. Peng, E. D. Bauer, F. Ronning, Y. Sun, C. Shekhar, C. Felser, P. J. W. Moll
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- C. Guo, A. Alexandradinata, C. Putzke, A. Estry, T. Tu, N. Kumar, F. Fan, S. Zhang, Q. Wu, O. V. Yazyev, K. R. Shirer, M. D. Bachmann, H. Peng, E. D. Bauer, F. Ronning, Y. Sun, C. Shekhar, C. Felser, P. J. W. Moll, Temperature dependence of quantum oscillations from non-parabolic dispersions, Nature Communications 12, 6213 (2021). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.5281/zenodo.4174139 — Research data for "Origins of structural and electronic transitions in disordered silicon", by V. L. Deringer, N. Bernstein, G. Csányi, C. B. Mahmoud, M. Ceriotti, M. Wilson, D. A. Drabold, S. R. Elliott
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- V. L. Deringer, N. Bernstein, G. Csányi, C. Ben Mahmoud, M. Ceriotti, M. Wilson, D. A. Drabold, S. R. Elliott, Origins of structural and electronic transitions in disordered silicon, Nature 589, 59–64 (2021). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD2
10.17632/y9ds5nnm2f.1 — Irvsp: To obtain irreducible representations of electronic states in the VASP, by J. Gao
Related MARVEL publication:
- J. Gao, Q. Wu, C. Persson, Z. Wang, Irvsp: To obtain irreducible representations of electronic states in the VASP, Computer Physics Communications 261, 107760 (2021). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.6084/m9.figshare.c.978904.v5 — Quantum chemistry structures and properties of 134 kilo molecules, by R. Ramakrishnan, P. Dral, M. Rupp, O. A. V. Lilienfeld
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- D. Lemm, G. F. von Rudorff, O. A. von Lilienfeld, Machine learning based energy-free structure predictions of molecules, transition states, and solids, Nature Communications 12, 4468 (2021). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.3929/ethz-b-000423924 — Data and code for: Multi-band nodal links in triple-point materials, by P. M. Lenggenhager
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- P. M. Lenggenhager, X. Liu, S. S. Tsirkin, T. Neupert, T. Bzdušek, From triple-point materials to multiband nodal links, Physical Review B 103, L121101 (2021). [Open Access URL]
  Group(s): Neupert / Project(s): DD6
10.3929/ethz-b-000509052 — QM Dataset for Atomic Multipoles, by S. Riniker, M. Thürlemann
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- M. Thürlemann, L. Böselt, S. Riniker, Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks, arXiv:2110.05417 (2021). [Open Access URL]
  Group(s): Riniker / Project(s): DD1
10.3929/ethz-b-000512374 — QM/MM Dataset for Condensend-Phase Systems, by S. Riniker, L. Böselt
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- L. Böselt, M. Thürlemann, S. Riniker, Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems, Journal of Chemical Theory and Computation 17, 2641 (2021). [Open Access URL]
  Group(s): Riniker / Project(s): DD1
10.5061/dryad.6t1g1jwxr — Data for: Immobilization of molecular catalysts on electrode surfaces using host–guest interactions, by S. D. Tilley, L. Sévery, J. Szczerbiński, M. Taskin, I. Tuncay, F. Nunes, C. Cignarella, G. Tocci, O. Blacque, J. Osterwalder, R. Zenobi, M. Iannuzzi
Related MARVEL publication:
- L. Sévery, J. Szczerbiński, M. Taskin, I. Tuncay, F. Brandalise Nunes, C. Cignarella, G. Tocci, O. Blacque, J. Osterwalder, R. Zenobi, M. Iannuzzi, S. D. Tilley, Immobilization of molecular catalysts on electrode surfaces using host-guest interactions, Nature Chemistry 13, 523–529 (2021). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.25505/fiz.icsd.cc27qynl — CSD 2077640: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
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- Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO₃ Single Crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) Grown from Molten Salts under 2000 bar of Oxygen Gas Pressure, Crystal Growth & Design 21, 4230–4241 (2021). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27qypm — CSD 2077641: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
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- Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO₃ Single Crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) Grown from Molten Salts under 2000 bar of Oxygen Gas Pressure, Crystal Growth & Design 21, 4230–4241 (2021). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27qyqn — CSD 2077642: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO₃ Single Crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) Grown from Molten Salts under 2000 bar of Oxygen Gas Pressure, Crystal Growth & Design 21, 4230–4241 (2021). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27r1hk — CSD 2077728: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO₃ Single Crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) Grown from Molten Salts under 2000 bar of Oxygen Gas Pressure, Crystal Growth & Design 21, 4230–4241 (2021). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
10.25505/fiz.icsd.cc27r1jl — CSD 2077729: Experimental Crystal Structure Determination, by Y. M. Klein, M. Kozowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk
Related MARVEL publication:
- Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO₃ Single Crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) Grown from Molten Salts under 2000 bar of Oxygen Gas Pressure, Crystal Growth & Design 21, 4230–4241 (2021). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
github.com/cosmo-epfl/scikit-cosmo — scikit-cosmo, by the COSMO laboratory
Related MARVEL publication:
- A. Goscinski, G. Fraux, G. Imbalzano, M. Ceriotti, The role of feature space in atomistic learning, Machine Learning: Science and Technology 2, 025028 (2021).
  Group(s): Ceriotti / Project(s): DD1
github.com/stepan-tsirkin/irrep/tree/master/examples — irrep, by S. Tsirkin
Related MARVEL publication:
- M. Iraola, J. L. Mañes, B. Bradlyn, T. Neupert, M. G. Vergniory, S. S. Tsirkin, IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures, Computer Physics Communications 272, 108226 (2022). [Open Access URL]
  Group(s): Neupert / Project(s): DD6
plumed-nest.org/eggs/21/005/ — Crystallization Collective Variable, by T. Karmakar
Related MARVEL publication:
- T. Karmakar, M. Invernizzi, V. Rizzi, M. Parrinello, Collective variables for the study of crystallisation, Molecular Physics 119, e1893848 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
plumed-nest.org/eggs/21/006/ — OPES, On-the-fly Probability Enhanced Sampling Method, by M. Invernizzi
Related MARVEL publication:
- M. Invernizzi, OPES: On-the-fly Probability Enhanced Sampling method, Nuovo Cimento C 44, 112 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
plumed-nest.org/eggs/20/004/ — Data-driven collective variables for enhanced sampling, by L. Bonati
Related MARVEL publication:
- L. Bonati, Training collective variables for enhanced sampling via neural networks based discriminant analysis, Nuovo Cimento C 44, 125 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
github.com/bmda-unibas/CondInvarianceCC — Learning Conditional Invariance through Cycle Consistency, by M. Samarin
Related MARVEL publication:
- M. Samarin, V. Nesterov, M. Wieser, A. Wieczorek, S. Parbhoo, and V. Roth, Learning Conditional Invariance through Cycle Consistency, in 43rd German Conference on Pattern Recognition (GCPR 2021), Lecture Notes in Computer Science (C. Bauckhage, J. Gall, and A. Schwing, eds., Springer International Publishing, Cham, 2021). [Open Access URL]
  Group(s): Roth / Project(s): INC2
github.com/ltalirz/livecoms-atomistic-software — Trends in atomistic simulation software usage, by L. Talirz
Related MARVEL publication:
- L. Talirz, L. M. Ghiringhelli, B. Smit, Trends in Atomistic Simulation Software Usage [Article v1.0], Living Journal of Computational Molecular Science 3, 1483 (2021). [Open Access URL]
  Group(s): Marzari, Pizzi, Smit / Project(s): DD4, OSP
10.17863/cam.64033 — Research data supporting "Imaging the coherent propagation of collective modes in the excitonic insulator Ta₂NiSe₅ at room temperature", by H. Bretscher, P. Andrich, Y. Murakami, D. Golez, B. Remez, P. Telang, A. Singh, L. Harnagea, N. Cooper, A. J. Millis, P. Werner, A. Sood, A. Rao
Related MARVEL publication:
- H. M. Bretscher, P. Andrich, Y. Murakami, D. Golež, B. Remez, P. Telang, A. Singh, L. Harnagea, N. R. Cooper, A. J. Millis, P. Werner, A. K. Sood, A. Rao, Imaging the coherent propagation of collective modes in the excitonic insulator Ta₂NiSe₅ at room temperature, Science Advances 7, eabd6147 (2021). [Open Access URL]
  Group(s): Werner / Project(s): DD5
10.24435/materialscloud:1r-8w — High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code, by S. S. Tsirkin
Related MARVEL publication:
- S. S. Tsirkin, High performance Wannier interpolation of Berry curvature and related quantities: WannierBerri code, npj Computational Materials 7, 33 (2021). [Open Access URL]
  Group(s): Neupert / Project(s): DD6
10.24435/materialscloud:kf-h1 — Tailoring interfacial properties in CaVO₃ thin films and heterostructures with SrTiO₃ and LaAlO₃: A DFT+DMFT study, by S. Beck, C. Ederer
Related MARVEL publication:
- S. Beck, C. Ederer, Tailoring interfacial properties in CaVO₃ thin films and heterostructures with SrTiO₃ and LaAlO₃: a DFT+DMFT study, Physical Review Materials 4, 125002 (2020). [Open Access URL]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:m9-9d — Local polarization in oxygen-deficient LaMnO₃ induced by charge localization in the Jahn-Teller distorted structure, by C. Ricca, N. Niederhauser, U. Aschauer
Related MARVEL publication:
- C. Ricca, N. Niederhauser, U. Aschauer, Local polarization in oxygen-deficient LaMnO₃ induced by charge localization in the Jahn-Teller distorted structure, Physical Review Research 2, 042040 (2020). [Open Access URL]
  Group(s): Aschauer / Project(s): DD5
10.24435/materialscloud:4k-51 — Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitrides, by F. Libbi, N. Bonini, N. Marzari
Related MARVEL publication:
- F. Libbi, N. Bonini, N. Marzari, Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride, 2D Materials 8, 015026 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:cc-j6 — A data-driven perspective on the colours of metal-organic frameworks, by K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B. Smit
Related MARVEL publication:
- K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B. Smit, A data-driven perspective on the colours of metal-organic frameworks, Chemical Science 12, 3587–3598 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:k5-t2 — Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations, by N. Ansari, T. Karmakar, M. Parrinello
Related MARVEL publication:
- N. Ansari, T. Karmakar, M. Parrinello, Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations, Journal of Chemical Theory and Computation 16, 5279 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:cg-q0 — Controlling the quantum spin Hall edge states in two-dimensional transition metal dichalcogenides, by A. Pulkin, O. V. Yazyev
Related MARVEL publication:
- A. Pulkin, O. V. Yazyev, Controlling the Quantum Spin Hall Edge States in Two-Dimensional Transition Metal Dichalcogenides, The Journal of Physical Chemistry Letters 11, 6964 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:cd-gr — Electronic transport across quantum dots in graphene nanoribbons: Toward built-in gap-tunable metal-semiconductor-metal heterojunctions, by K. Čerņevičs, O. V. Yazyev, M. Pizzochero
Related MARVEL publication:
- K. Čerņevičs, O. V. Yazyev, M. Pizzochero, Electronic transport across quantum dots in graphene nanoribbons: Toward built-in gap-tunable metal-semiconductor-metal heterojunctions, Physical Review B 102, 201406 (2020). [Open Access URL]
  Group(s): Yazyev, Akrap / Project(s): DD6
10.24435/materialscloud:az-b2 — Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, by N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Related MARVEL publications:
- S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
- L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
- N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nature Nanotechnology 13, 246 (2018). [Open Access URL]
  Group(s): Marzari / Project(s): DD3, OSP
10.24435/materialscloud:z5-ct — Pyrene-based metal organic frameworks, by F. P. Kinik, A. Ortega-Guerrero, D. Ongari, C. P. Ireland, B. Smit
Related MARVEL publication:
- F. P. Kinik, A. Ortega-Guerrero, D. Ongari, C. P. Ireland, B. Smit, Pyrene-based metal organic frameworks: from synthesis to applications, Chemical Society Reviews 50, 3143–3177 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:21-m1 — Evaluation of photocatalysts for water splitting through combined analysis of surface coverage and energy-level alignment, by Z. Guo, F. Ambrosio, A. Pasquarello
Related MARVEL publication:
- Z. Guo, F. Ambrosio, A. Pasquarello, Evaluation of photocatalysts for water splitting through combined analysis of surface coverage and energy-level alignment, ACS Catalysis 10, 13186–13195 (2020). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:vp-wm — Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, by I. Timrov, N. Marzari, M. Cococcioni
Related MARVEL publication:
- I. Timrov, N. Marzari, M. Cococcioni, Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, Physical Review B 103, 045141 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:3a-9v — Li₄₋ₓGe₁₋ₓPₓO₄, a potential solid-state electrolyte for all-oxide microbatteries, by E. Gilardi, G. Materzanini, L. Kahle, M. Doebeli, S. Lacey, X. Cheng, N. Marzari, D. Pergolesi, A. Hintennach, T. Lippert
Related MARVEL publication:
- E. Gilardi, G. Materzanini, L. Kahle, M. Döbeli, S. Lacey, X. Cheng, N. Marzari, D. Pergolesi, A. Hintennach, T. Lippert, Li_4-xGe_1-xP_xO₄, a Potential Solid-State Electrolyte for All-Oxide Microbatteries, ACS Applied Energy Materials 3, 9910 (2020). [Open Access URL]
  Group(s): Laino, Lippert, Marzari, Pergolesi / Project(s): INC1, PP7
10.24435/materialscloud:f3-yh — A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer, by T. W. Ko, J. A. Finkler, S. Goedecker, J. Behler
Related MARVEL publication:
- T. W. Ko, J. A. Finkler, S. Goedecker, J. Behler, A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer, Nature Communications 12, 398 (2021). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:sx-ce — Even–odd conductance effect in graphene nanoribbons induced by edge functionalization with aromatic molecules: basis for novel chemosensors, by K. Čerņevičs, M. Pizzochero, O. V. Yazyev
Related MARVEL publication:
- K. Čerņevičs, M. Pizzochero, O. V. Yazyev, Even–odd conductance effect in graphene nanoribbons induced by edge functionalization with aromatic molecules: basis for novel chemosensors, The European Physical Journal Plus 135, 681 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:8z-2p — Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation, by A. Fabrizio, K. R. Briling, D. D. Girardier, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, K. R. Briling, D. D. Girardier, C. Corminboeuf, Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation, The Journal of Chemical Physics 153, 204111 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:p9-eq — Optical imaging and spectroscopy of atomically precise armchair graphene nanoribbons, by S. Zhao, G. Borin Barin, T. Cao, J. Overbeck, R. Darawish, T. Lyu, S. Drapcho, S. Wang, T. Dumslaff, A. Narita, M. Calame, K. Müllen, S. G. Louie, P. Ruffieux, R. Fasel
Related MARVEL publication:
- S. Zhao, G. B. Barin, T. Cao, J. Overbeck, R. Darawish, T. Lyu, S. Drapcho, S. Wang, T. Dumslaff, A. Narita, M. Calame, K. Müllen, S. G. Louie, P. Ruffieux, R. Fasel, F. Wang, Optical Imaging and Spectroscopy of Atomically Precise Armchair Graphene Nanoribbons, Nano Letters 20, 1124–1130 (2020). [Open Access URL]
  Group(s): Fasel / Project(s): DD3
10.24435/materialscloud:42-fm — Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks, by D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit
Related MARVEL publication:
- D. Ongari, L. Talirz, B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution, ACS Central Science 6, 1898 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4, OSP
10.24435/materialscloud:27-pz — Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds, by I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, N. Marzari
Related MARVEL publication:
- I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, N. Marzari, Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds, Physical Review B 102, 235159 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:tx-ht — On‐surface synthesis of cumulene‐containing polymers via two‐step dehalogenative homocoupling of dibromomethylene-functionalized tribenzoazulene, by J. I. Urgel, M. Di Giovannantonio, K. Eimre, T. G. Lohr, J. Liu, S. Mishra, Q. Sun, A. Kinikar, R. Widmer, S. Stolz, M. Bommert, R. Berger, P. Ruffieux, C. A. Pignedoli, K. Müllen, X. Feng, R. Fasel
Related MARVEL publication:
- J. I. Urgel, M. D. Giovannantonio, K. Eimre, T. G. Lohr, J. Liu, S. Mishra, Q. Sun, A. Kinikar, R. Widmer, S. Stolz, M. Bommert, R. Berger, P. Ruffieux, C. A. Pignedoli, K. Müllen, X. Feng, R. Fasel, On-Surface Synthesis of Cumulene-Containing Polymers via Two-Step Dehalogenative Homocoupling of Dibromomethylene-Functionalized Tribenzoazulene, Angewandte Chemie International Edition 59, 13281–13287 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:p8-se — 2‐D materials for ultrascaled field-effect transistors: one hundred candidates under the ab initio microscope, by C. Klinkert, A. Szabó, C. Stieger, D. Campi, N. Marzari, M. Luisier
Related MARVEL publication:
- C. Klinkert, Á. Szabó, C. Stieger, D. Campi, N. Marzari, M. Luisier, 2-D materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope, ACS Nano 14, 8605 (2020). [Open Access URL]
  Group(s): Luisier, Marzari / Project(s): DD3
10.24435/materialscloud:8f-1s — Pure Magnesium DFT calculations for interatomic potential fitting, by B. Yin, M. Stricker, W. A. Curtin
Related MARVEL publications:
- M. Stricker, W. A. Curtin, Prismatic Slip in Magnesium, The Journal of Physical Chemistry C 124, 27230 (2020). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
- M. Stricker, B. Yin, E. Mak, W. A. Curtin, Machine learning for metallurgy II. A neural-network potential for magnesium, Physical Review Materials 4, 103602 (2020). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:br-16 — Ab initio mobility of single-layer MoS₂ and WS₂: comparison to experiments and impact on the device characteristics, by Y. Lee, S. Fiore, M. Luisier
Related MARVEL publication:
- Y. Lee, S. Fiori, M. Luisier, Ab initio mobility of mono-layer MoS₂ and WS₂: comparison to experiments and impact on the device characteristics, in Proceedings of the 2019 IEEE International Electron Device Meeting (IEDM) (IEEE, Piscataway, NJ, USA, 2019), IEDM 2019, pp. 24.4:1–24.4:4. [Open Access URL]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:ge-at — Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting, by S. Falletta, P. Gono, Z. Guo, S. Kampouri, K. C. Stylianou, A. Pasquarello
Related MARVEL publication:
- S. Falletta, P. Gono, Z. Guo, S. Kampouri, K. C. Stylianou, A. Pasquarello, Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting, Journal of Materials Chemistry A 8, 20493–20502 (2020). [Open Access URL]
  Group(s): Pasquarello, Smit, Stylianou / Project(s): DD4
10.24435/materialscloud:gb-90 — Evidence of large polarons in photoemission band mapping of the perovskite semiconductor CsPbBr₃, by M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R. P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M. V. Kovalenko, N. Marzari, M. Grioni, M. Chergui
Related MARVEL publication:
- M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D. N. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R. P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M. V. Kovalenko, N. Marzari, M. Grioni, M. Chergui, Evidence of large polarons in photoemission band mapping of the perovskite semiconductor CsPbBr₃, Physical Review Letters 124, 206402 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:5k-rm — Collective all‐carbon magnetism in triangulene dimers, by S. Mishra, D. Beyer, K. Eimre, R. Ortiz, J. Fernández-Rossier, R. Berger, O. Gröning, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- S. Mishra, D. Beyer, K. Eimre, R. Ortiz, J. Fernández-Rossier, R. Berger, O. Gröning, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, Collective All-Carbon Magnetism in Triangulene Dimers, Angewandte Chemie International Edition 59, 12041–12047 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:y1-cr — On-surface synthesis of non-benzenoid nanographenes by oxidative ring-closure and ring-rearrangement reactions, by T. G. Lohr, J. I. Urgel, K. Eimre, J. Liu, M. Di Giovannantonio, S. Mishra, R. Berger, P. Ruffieux, C. A. Pignedoli, R. Fasel, X. Feng
Related MARVEL publication:
- T. G. Lohr, J. I. Urgel, K. Eimre, J. Liu, M. D. Giovannantonio, S. Mishra, R. Berger, P. Ruffieux, C. A. Pignedoli, R. Fasel, X. Feng, On-Surface Synthesis of Non-Benzenoid Nanographenes by Oxidative Ring-Closure and Ring-Rearrangement Reactions, Journal of the American Chemical Society 142, 13565–13572 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:wy-bn — Reaction pathway towards 7-atom-wide armchair graphene nanoribbon formation and identification of intermediate species on Au(111), by S. Thussing, S. Flade, K. Eimre, C. A. Pignedoli, R. Fasel, P. Jakob
Related MARVEL publication:
- S. Thussing, S. Flade, K. Eimre, C. A. Pignedoli, R. Fasel, P. Jakob, Reaction Pathway toward Seven-Atom-Wide Armchair Graphene Nanoribbon Formation and Identification of Intermediate Species on Au(111), The Journal of Physical Chemistry C 124, 16009–16018 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:6k-je — Machine learning for metallurgy: a neural network potential for Al-Cu, by D. Marchand, A. Jain, A. Glensk, W. A. Curtin
Related MARVEL publication:
- D. Marchand, A. Jain, A. Glensk, W. A. Curtin, Machine learning for metallurgy I. A neural-network potential for Al-Cu, Physical Review Materials 4, 103601 (2020). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:gr-tj — Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides, by A. Hampel, S. Beck, C. Ederer
Related MARVEL publication:
- A. Hampel, S. Beck, C. Ederer, Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides, Physical Review Research 2, 033088 (2020). [Open Access URL]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:e0-qn — On-surface synthesis of unsaturated carbon nanostructures with regularly fused pentagon-heptagon pairs, by I. C. Hou, Q. Sun, K. Eimre, M. Di Giovannantonio, J. I. Urgel, P. Ruffieux, A. Narita, R. Fasel, K. Müllen
Related MARVEL publication:
- I. C. Hou, Q. Sun, K. Eimre, M. D. Giovannantonio, J. I. Urgel, P. Ruffieux, A. Narita, R. Fasel, K. Müllen, On-Surface Synthesis of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon-Heptagon Pairs, Journal of the American Chemical Society 142, 10291–10296 (2020). [Open Access URL]
  Group(s): Fasel / Project(s): DD3
10.24435/materialscloud:4b-jt — Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag edge extensions, by Q. Sun, X. Yao, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel, P. Ruffieux
Related MARVEL publication:
- Q. Sun, X. Yao, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel, P. Ruffieux, Coupled Spin States in Armchair Graphene Nanoribbons with Asymmetric Zigzag Edge Extensions, Nano Letters 20, 6429–6436 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:de-2x — On-surface synthesis of oligo(indenoindene), by M. Di Giovannantonio, Q. Chen, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel
Related MARVEL publication:
- M. D. Giovannantonio, Q. Chen, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel, On-Surface Synthesis of Oligo(indenoindene), Journal of the American Chemical Society 142, 12925–12929 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:p3-1x — The role of water in host-guest interaction, by V. Rizzi, L. Bonati, N. Ansari, M. Parrinello
Related MARVEL publication:
- V. Rizzi, L. Bonati, N. Ansari, M. Parrinello, The role of water in host-guest interaction, Nature Communications 12, 93 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:qy-dp — Randomly-displaced methane configurations, by S. Pozdnyakov, M. Willatt, M. Ceriotti
Related MARVEL publication:
- J. Nigam, S. Pozdnyakov, M. Ceriotti, Recursive evaluation and iterative contraction of N-body equivariant features, The Journal of Chemical Physics 153, 121101 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD2
10.24435/materialscloud:ap-w8 — Charge separation and charge carrier mobility in photocatalytic metal-organic frameworks, by M. Fumanal, A. Ortega-Guerrero, K. M. Jablonka, B. Smit, I. Tavernelli
Related MARVEL publication:
- M. Fumanal, A. Ortega-Guerrero, K. M. Jablonka, B. Smit, I. Tavernelli, Charge Separation and Charge Carrier Mobility in Photocatalytic Metal-Organic Frameworks, Advanced Functional Materials 30, 2003792 (2020). [Open Access URL]
  Group(s): Smit, Tavernelli / Project(s): DD4
10.24435/materialscloud:dq-ey — Using collective knowledge to assign oxidation states, by K. M. Jablonka, D. Ongari, S. M. Moosavi, B. Smit
Related MARVEL publication:
- K. M. Jablonka, D. Ongari, S. M. Moosavi, B. Smit, Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks, Nature Chemistry 13, 771 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:x5-bb — Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective, by M. Fumanal, C. Corminboeuf, B. Smit, I. Tavernelli
Related MARVEL publication:
- M. Fumanal, C. Corminboeuf, B. Smit, I. Tavernelli, Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective, Physical Chemistry Chemical Physics 22, 19512 (2020). [Open Access URL]
  Group(s): Corminboeuf, Smit, Tavernelli / Project(s): DD4
10.24435/materialscloud:g5-9z — Band alignment at β-Ga₂O₃/III-N (III=Al, Ga) interfaces through hybrid functional calculations, by S. Lyu, A. Pasquarello
Related MARVEL publication:
- S. Lyu, A. Pasquarello, Band alignment at β-Ga₂O₃/III-N (III = Al, Ga) interfaces through hybrid functional calculations, Applied Physics Letters 117, 102103 (2020). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:s0-yx — Data-powered augmented volcano plots for homogeneous catalysis, by M. D. Wodrich, A. Fabrizio, B. Meyer, C. Corminboeuf
Related MARVEL publications:
- A. Fabrizio, K. R. Briling, A. Grisafi, C. Corminboeuf, Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity, CHIMIA 74, 232–236 (2020). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
- M. D. Wodrich, A. Fabrizio, B. Meyer, C. Corminboeuf, Data-powered augmented volcano plots for homogeneous catalysis, Chemical Science 16, 12070–12080 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:fr-r0 — Profiling novel high-conductivity 2D semiconductors, by T. Sohier, M. Gibertini, N. Marzari
Related MARVEL publication:
- T. Sohier, M. Gibertini, N. Marzari, Profiling novel high-conductivity 2D semiconductors, 2D Materials 8, 015025 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:9p-j0 — Large-cavity coronoids with different inner and outer edge structures, by M. Di Giovannantonio, X. Yao, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita
Related MARVEL publication:
- M. D. Giovannantonio, X. Yao, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita, Large-Cavity Coronoids with Different Inner and Outer Edge Structures, Journal of the American Chemical Society 142, 12046–12050 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:wy-kn — Revised MD17 dataset, by A. Christensen, O. A. Von Lilienfeld
Related MARVEL publication:
- A. S. Christensen, O. A. von lilienfeld, On the role of gradients for machine learning of molecular energies and forces, Machine Learning: Science and Technology 1, 045018 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.24435/materialscloud:gr-w3 — A unified approach to enhanced sampling, by M. Invernizzi, P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- M. Invernizzi, P. M. Piaggi, M. Parrinello, A Unified Approach to Enhanced Sampling, Physical Review X 10, 041034 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:gb-wz — Massive Dirac fermion behavior in a low bandgap graphene nanoribbon near a topological phase boundary, by Q. Sun, O. Gröning, J. Overbeck, O. Braun, M. L. Perrin, G. Borin Barin, M. El Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C. A. Pignedoli, M. Calame, R. Fasel, P. Ruffieux
Related MARVEL publication:
- Q. Sun, O. Gröning, J. Overbeck, O. Braun, M. L. Perrin, G. B. Barin, M. E. Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C. A. Pignedoli, M. Calame, R. Fasel, P. Ruffieux, Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary, Advanced Materials 32, 1906054 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:v8-rn — On‐surface synthesis and characterization of triply fused porphyrin–graphene nanoribbon hybrids, by L. M. Mateo, Q. Sun, S. Liu, J. J. Bergkamp, K. Eimre, C. A. Pignedoli, P. Ruffieux, S. Decurtins, G. Bottari, R. Fasel, T. Torres
Related MARVEL publication:
- L. M. Mateo, Q. Sun, S. Liu, J. J. Bergkamp, K. Eimre, C. A. Pignedoli, P. Ruffieux, S. Decurtins, G. Bottari, R. Fasel, T. Torres, On-Surface Synthesis and Characterization of Triply Fused Porphyrin-Graphene Nanoribbon Hybrids, Angewandte Chemie International Edition 59, 1334–1339 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:w0-sz — Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, by O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, A. Dal Corso
Related MARVEL publication:
- O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, A. D. Corso, Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, Physical Review B 102, 035156 (2020).
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:9p-g7 — Finite-size corrections of defect energy levels involving ionic polarization, by S. Falletta, J. Wiktor, A. Pasquarello
Related MARVEL publication:
- S. Falletta, J. Wiktor, A. Pasquarello, Finite-size corrections of defect energy levels involving ionic polarization, Physical Review B 102, 041115(R) (2020). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:3y-gr — Understanding the diversity of the metal-organic framework ecosystem, by S. M. Moosavi, A. Nandy, K. Maik Jablonka, D. Ongari, J. P. Janet, P. G. Boyd, Y. Lee, B. Smit, H. J. Kulik
Related MARVEL publication:
- S. M. Moosavi, A. Nandy, K. M. Jablonka, D. Ongari, J. P. Janet, P. G. Boyd, Y. Lee, B. Smit, H. Kulik, Understanding the Diversity of the Metal-Organic Framework Ecosystem, Nature Communications 11, 4068 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:z9-zr — Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH₃SO₃H and H₂O₂ in phenol, by K. Rossi, V. Juraskova, R. Wischert, L. Garel, C. Corminboeuf, M. Ceriotti
Related MARVEL publication:
- K. Rossi, V. Jurásková, R. Wischert, L. Garel, C. Corminbœuf, M. Ceriotti, Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH₃SO₃H and H₂O₂ in Phenol, Journal of Chemical Theory and Computation 16, 5139 (2020). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.24435/materialscloud:sf-4r — Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃, by C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer
Related MARVEL publication:
- C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃, Physical Review Research 2, 023313 (2020). [Open Access URL]
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
10.24435/materialscloud:t5-af — Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-ray absorption fine structure experiments and first-principles simulations, by I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone
Related MARVEL publication:
- I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone, Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-ray absorption fine structure experiments and first-principles simulations, Physical Review Research 2, 033265 (2020). [Open Access URL]
  Group(s): Marzari, Passerone / Project(s): OSP
10.24435/materialscloud:dd-nz — Automated high-throughput Wannierisation, by V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi
Related MARVEL publication:
- V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
10.24435/materialscloud:2k-3h — Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets, by M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti
Related MARVEL publication:
- M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio, M. Ceriotti, Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles, The Journal of Chemical Physics 153, 024113 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:sf-tz — QMrxn20: Thousands of reactants and transition states for competing E2 and S_N2 reactions, by G. F. Von Rudorff, S. N. Heinen, M. Bragato, O. A. Von Lilienfeld
Related MARVEL publications:
- D. Lemm, G. F. von Rudorff, O. A. von Lilienfeld, Machine learning based energy-free structure predictions of molecules, transition states, and solids, Nature Communications 12, 4468 (2021). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
- G. F. von Rudorff, S. N. Heinen, M. Bragato, O. A. von lilienfeld, Thousands of reactants and transition states for competing E2 and S_N2 reactions, Machine Learning: Science and Technology 1, 045026 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.24435/materialscloud:vb-mk — Non-Abelian reciprocal braiding of Weyl points and its manifestation in ZrTe, by A. Bouhon, Q. Wu, R. Slager, H. Weng, O. V. Yazyev, T. Bzdušek
Related MARVEL publication:
- A. Bouhon, Q. Wu, R. Slager, H. Weng, O. V. Yazyev, T. Bzdušek, Non-Abelian reciprocal braiding of Weyl points and its manifestation in ZrTe, Nature Physics 16, 1137 (2020). [Open Access URL]
  Group(s): Neupert, Yazyev / Project(s): DD6
10.24435/materialscloud:2020.0051/v1 — The QMspin data set: Several thousand carbene singlet and triplet state structures and vertical spin gaps computed at MRCISD+Q-F12/cc-pVDZ-F12 level of theory, by M. Schwilk, D. N. Tahchieva, O. A. Von Lilienfeld
Related MARVEL publications:
- D. Lemm, G. F. von Rudorff, O. A. von Lilienfeld, Machine learning based energy-free structure predictions of molecules, transition states, and solids, Nature Communications 12, 4468 (2021). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
- M. Schwilk, D. N. Tahchieva, O. A. von lilienfeld, Large yet bounded: Spin gap ranges in carbenes, arXiv:2004.10600 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.24435/materialscloud:2020.0047/v1 — Moiré Flat Bands in Twisted Double Bilayer Graphene, by F. Haddadi, Q. Wu, A. J. Kruchkov, O. V. Yazyev
Related MARVEL publication:
- F. Haddadi, Q. Wu, A. J. Kruchkov, O. V. Yazyev, Moiré Flat Bands in Twisted Double Bilayer Graphene, Nano Letters 20, 2410–2415 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:2020.0045/v1 — Origin of high strength in the CoCrFeNiPd high-entropy alloy, by B. Yin, W. A. Curtin
Related MARVEL publication:
- B. Yin, W. A. Curtin, Origin of high strength in the CoCrFeNiPd high-entropy alloy, Materials Research Letters 8, 209 (2020). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:2020.0039/v1 — Ab-initio phase diagram and nucleation of gallium, by H. Niu, L. Bonati, P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- H. Niu, L. Bonati, P. M. Piaggi, M. Parrinello, Ab initio phase diagram and nucleation of gallium, Nature Communications 11, 2654 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0038/v1 — Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship, by P. Gono, A. Pasquarello
Related MARVEL publication:
- P. Gono, A. Pasquarello, Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship, The Journal of Chemical Physics 152, 104712 (2020). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD3
10.24435/materialscloud:2020.0035/v1 — Data-Driven Collective Variables for Enhanced Sampling, by L. Bonati, V. Rizzi, M. Parrinello
Related MARVEL publication:
- L. Bonati, V. Rizzi, M. Parrinello, Data-Driven Collective Variables for Enhanced Sampling, The Journal of Physical Chemistry Letters 11, 2998 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0033/v1 — Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry, by R. Fabregat, A. Fabrizio, B. Meyer, D. Hollas, C. Corminboeuf
Related MARVEL publication:
- R. Fabregat, A. Fabrizio, B. Meyer, D. Hollas, C. Corminboeuf, Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry, Journal of Chemical Theory and Computation 16, 3084–3094 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:2020.0031/v1 — Learning the energy curvature versus particle number in approximate density functionals, by A. Fabrizio, B. Meyer, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, B. Meyer, C. Corminboeuf, Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals, The Journal of Chemical Physics 152, 154103 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:2020.0029/v1 — In silico discovery of covalent organic frameworks for carbon capture, by K. S. Deeg, D. D. Borges, D. Ongari, N. Rampal, L. Talirz, A. V. Yakutovich, J. M. Huck, B. Smit
Related MARVEL publication:
- K. S. Deeg, D. D. Borges, D. Ongari, N. Rampal, L. Talirz, A. V. Yakutovich, J. M. Huck, B. Smit, In Silico Discovery of Covalent Organic Frameworks for Carbon Capture, ACS Applied Materials & Interfaces 12, 21559–21568 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2020.0027/v1 — AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, by S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi
Related MARVEL publication:
- S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
10.24435/materialscloud:2020.0025/v1 — Energy-based Descriptors for Photo-Catalytically Active Metal-Organic Frameworks Discovery, by M. Fumanal, G. Capano, S. Barthel, B. Smit, I. Tavernelli
Related MARVEL publication:
- M. Fumanal, G. Capano, S. Barthel, B. Smit, I. Tavernelli, Energy-based descriptors for photo-catalytically active metal–organic framework discovery, Journal of Materials Chemistry A 8, 4473 (2020). [Open Access URL]
  Group(s): Smit, Tavernelli / Project(s): DD4
10.24435/materialscloud:2020.0021/v1 — Quantum ESPRESSO at the exascale, by P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. De Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni
Related MARVEL publication:
- P. Giannozzi, O. Baseggio, P. Bonfa, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. F. Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni, Quantum ESPRESSO toward the exascale, The Journal of Chemical Physics 152, 154105 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3, OSP
10.24435/materialscloud:2020.0020/v1 — Vanadium is an optimal element for strengthening in both fcc and bcc high-entropy alloys, by B. Yin, F. Maresca, W. A. Curtin
Related MARVEL publication:
- B. Yin, F. Maresca, W. A. Curtin, Vanadium is an optimal element for strengthening in both fcc and bcc high-entropy alloys, Acta Materialia 188, 486 (2020). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:2020.0018/v1 — Surface reconstructions and premelting of the (100) CaF₂ surface, by S. Faraji, S. A. Ghasemi, B. Parsaeifard, S. Goedecker
Related MARVEL publication:
- S. Faraji, S. A. Ghasemi, B. Parsaeifard, S. Goedecker, Surface reconstructions and premelting of the (100) CaF₂ surface, Physical Chemistry Chemical Physics 21, 16270 (2019). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2020.0016/v1 — Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, by A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. De Gironcoli, M. Cococcioni
Related MARVEL publication:
- A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli, M. Cococcioni, Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, Physical Review B 101, 064305 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:2020.0014/v1 — Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies, by D. Han, T. Karmakar, Z. Bjelobrk, J. Gong, M. Parrinello
Related MARVEL publication:
- D. Han, T. Karmakar, Z. Bjelobrk, J. Gong, M. Parrinello, Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies, Chemical Engineering Science 204, 320 (2019).
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0013/v1 — Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, by T. Karmakar, P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- T. Karmakar, P. M. Piaggi, M. Parrinello, Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, Journal of Chemical Theory and Computation 15, 6923 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0012/v1 — Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors, by A. Fabrizio, R. Petraglia, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, R. Petraglia, C. Corminboeuf, Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors, Journal of Chemical Theory and Computation 16, 3530–3542 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:2020.0009/v1 — Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor, by M. Grauzinyte, D. Tomerini, S. Goedecker, J. A. Flores-Livas
Related MARVEL publication:
- M. Graužinytė, D. Tomerini, S. Goedecker, J. A. Flores-Livas, A Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor, The Journal of Physical Chemistry C 123, 14909–14913 (2019).
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2020.0008/v1 — Rare-earth magnetic nitride perovskites, by J. A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M. A. L. Marques
Related MARVEL publication:
- J. A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M. A. L. Marques, Rare-earth magnetic nitride perovskites, JPhys Materials 2, 025003 (2019). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2020.0007/v1 — Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation, by G. Bauer, D. Ongari, D. Tiana, P. Gäumann, T. Rohrbach, G. Pareras, M. Tarik, B. Smit, M. Ranocchiari
Related MARVEL publication:
- G. Bauer, D. Ongari, D. Tiana, P. Gäumann, T. Rohrbach, G. Pareras, M. Tarik, B. Smit, M. Ranocchiari, Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation, Nature Communications 11, 1059 (2020). [Open Access URL]
  Group(s): Ranocchiari, Smit / Project(s): DD4
10.24435/materialscloud:2020.0005/v1 — Temperature Dependence of Homogeneous Nucleation in Ice, by H. Niu, Y. I. Yang, M. Parrinello
Related MARVEL publication:
- H. Niu, Y. I. Yang, M. Parrinello, Temperature Dependence of Homogeneous Nucleation in Ice, Physical Review Letters 122, 245501 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0004/v1 — Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set, by N. Colonna, N. L. Nguyen, A. Ferretti, N. Marzari
Related MARVEL publication:
- N. Colonna, N. L. Nguyen, A. Ferretti, N. Marzari, Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set, Journal of Chemical Theory and Computation 15, 1905–1914 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): HP3
10.5281/zenodo.3909400 — Chemiscope: interactive structure-property explorer for materials and molecules, by G. Fraux, R. K. Cersonski, M. Ceriotti
Related MARVEL publication:
- G. Fraux, R. Cersonsky, M. Ceriotti, Chemiscope: interactive structure-property explorer for materials and molecules, Journal of Open Source Software 5, 2117 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.5281/zenodo.817332 — Qmlcode/Qml: Release V0.3.1, by A. S. Christensen, F. A. Faber, B. Huang, L. A. Bratholm, A. Tkatchenko, K. Müller, O. A. V. Lilienfeld
Related MARVEL publication:
- A. S. Christensen, L. A. Bratholm, F. A. Faber, O. A. von Lilienfeld, FCHL revisited: Faster and more accurate quantum machine learning, The Journal of Chemical Physics 152, 044107 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.5281/zenodo.3911072 — binghuang2018/aqml-data: First release of aqml-data!, by Binghuang2018
Related MARVEL publication:
- B. Huang, O. A. von Lilienfeld, Quantum machine learning using atom-in-molecule-based fragments selected on the fly, Nature Chemistry 12, 945+ (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.5281/zenodo.3923823 — H₂CO Dataset, by S. Käser, D. Koner, A. S. Christensen, O. A. von Lilienfeld, M. Meuwly
Related MARVEL publication:
- S. Käser, D. Koner, A. S. Christensen, O. A. von lilienfeld, M. Meuwly, Machine Learning Models of Vibrating H₂CO: Comparing Reproducing Kernels, FCHL and PhysNet, The Journal of Physical Chemistry A 124, 8853 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.5281/zenodo.3952671 — chemspacelab/Enhanced-Hammett: Enhanced_Hammett, by MarcoBrag
Related MARVEL publication:
- M. Bragato, G. F. von Rudorff, O. A. von Lilienfeld, Data enhanced Hammett-equation: reaction barriers in chemical space, Chemical Science 11, 11859–11868 (2020). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.17632/482jm5cv77.1 — DCA++: A software framework to solve correlated electron problems with modern quantum cluster methods, by U. R. Hähner
Related MARVEL publication:
- U. R. Hähner, G. Alvarez, T. A. Maier, R. Solcà, P. Staar, M. S. Summers, T. C. Schulthess, DCA++: A software framework to solve correlated electron problems with modern quantum cluster methods, Computer Physics Communications 246, 106709 (2020). [Open Access URL]
  Group(s): Schulthess / Project(s): HPC, PP6
10.5517/ccdc.csd.cc20v164 — CCDC 1872065: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. Schouwink, I. Kochetygov, O. Trukhina, J. Tarver, S. Bulut, S. Yang, C. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc20v186 — CCDC 1872067: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. Schouwink, I. Kochetygov, O. Trukhina, J. Tarver, S. Bulut, S. Yang, C. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg25 — CCDC 1893606: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg47 — CCDC 1893608: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg58 — CCDC 1893609: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg69 — CCDC 1893610: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21ls9r — CCDC 1894884: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
github.com/BarakHirshberg/PIMD_for_fermions_data — PIMD for fermions data, by B. Hirshberg
Related MARVEL publication:
- B. Hirshberg, M. Invernizzi, and M. Parrinello, Path integral molecular dynamics for fermions: alleviating the sign problem with the Bogoliubov inequality, Chemical Physics 152, 171102 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
github.com/rmnfournier/ACANN — ACANN, by R. Fournier
Related MARVEL publication:
- R. Fournier, L. Wang, O. V. Yazyev, Q. Wu, Artificial Neural Network Approach to the Analytic Continuation Problem, Physical Review Letters 124, 056401 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
github.com/aiidalab/aiidalab-home — AiiDAlab - Home, by the AiiDAlab team
Related MARVEL publication:
- A. V. Yakutovich, O. S. Kristjan Eimre, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Computational Materials Science 188, 110165 (2021). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD4, OSP
10.26037/yareta:5g6gnblfnbfc7fndlp4ijntxdy — Experimental Raman spectra of RNiO₃ (R=Y, er, Ho, Dy, Sm, Nd) at different temperatures, by I. Ardizzone, J. Teyssier, I. Crassee, A. Kuzmenko, D. Mazzone, D. Gawryluk, M. Medarde, D. van der Marel, J. Extermann
Related MARVEL publication:
- I. Ardizzone, J. Teyssier, I. Crassee, A. B. Kuzmenko, D. G. Mazzone, D. J. Gawryluk, M. Medarde, D. van der Marel, Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals, Physical Review Research 3, 033007 (2021). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
10.26037/yareta:jif2uzxdfrgctma6b4rknipqoe — Optical properties of LaNiO3 films tuned from compressive to tensile strain, by I. Ardizzone, M. Zingl, J. Teyssier, H. U. R. Strand, O. Peil, J. Fowlie, A. B. Georgescu, S. Catalano, N. Bachar, A. B. Kuzmenko, M. Gibert, J. Triscone, A. Georges, D. van der Marel
Related MARVEL publication:
- I. Ardizzone, M. Zingl, J. Teyssier, H. U. R. Strand, O. Peil, J. Fowlie, A. B. Georgescu, S. Catalano, N. Bachar, A. B. Kuzmenko, M. Gibert, J. Triscone, A. Georges, D. van der Marel, Optical properties of LaNiO₃ films tuned from compressive to tensile strain, Physical Review B 102, 155148 (2020). [Open Access URL]
  Group(s): Georges / Project(s): VP1
10.26037/yareta:chffdhwxozb6lkw72h54giokwa — Dual-topology semimetal Pt₂HgSe₃, by A. Tamai
and F. Baumberger
Related MARVEL publication:
- I. Cucchi, A. Marrazzo, E. Cappelli, S. Riccò, F. Y. Bruno, S. Lisi, M. Hoesch, T. K. Kim, C. Cacho, C. Besnard, E. Giannini, N. Marzari, M. Gibertini, F. Baumberger, A. Tamai, Bulk and surface electronic structure of the dual-topology semimetal Pt₂HgSe₃, Physical Review Letters 124, 106402 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:2019.0091/v1 — Observation of Weyl Nodes in Robust Type-II Weyl Semimetal WP₂, by M. Yao, N. Xu, Q. Wu, O. Yazyev, M. Shi
Related MARVEL publication:
- M. Yao, N. Xu, Q. S. Wu, G. Autès, N. Kumar, V. N. Strocov, N. C. Plumb, M. Radovic, O. V. Yazyev, C. Felser, J. Mesot, M. Shi, Observation of Weyl Nodes in Robust Type-II Weyl Semimetal WP₂, Physical Review Letters 122, 176402 (2019). [Open Access URL]
  Group(s): Shi, Yazyev / Project(s): DD6
10.24435/materialscloud:2019.0090/v1 — Incorporating long-range physics in atomic-scale machine learning, by A. Grisafi, M. Ceriotti
Related MARVEL publication:
- A. Grisafi, M. Ceriotti, Incorporating long-range physics in atomic-scale machine learning, The Journal of Chemical Physics 151, 204105 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2019.0089/v1 — Stress-dependence of generalized stacking fault energies: a DFT study, by B. Yin, P. Andric, W. A. Curtin
Related MARVEL publication:
- P. Andric, B. Yin, W. A. Curtin, Stress-dependence of generalized stacking fault energies, Journal of the Mechanics and Physics of Solids 122, 262–279 (2019). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:2019.0087/v1 — Calculation of phase diagrams in the multithermal-multibaric ensemble, by P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- P. M. Piaggi, M. Parrinello, Calculation of phase diagrams in the multithermal-multibaric ensemble, The Journal of Chemical Physics 150, 244119 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0084/v2 — Distortion mode anomalies in bulk PrNiO₃: Illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions, by D. J. Gawryluk, Y. M. Klein, T. Shang, D. Sheptyakov, L. Keller, N. Casati, P. Lacorre, M. T. Fernandez-Diaz, J. Rodriguez-Carvajal, M. Medarde
Related MARVEL publication:
- D. J. Gawryluk, Y. M. Klein, T. Shang, D. Scheptyakov, L. Keller, N. Casati, P. Lacorre, M. T. Fernández-Díaz, J. Rodríguez-Carvajal, M. Medarde, Distortion mode anomalies in bulk PrNiO₃: Illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions, Physical Review B 100, 205137 (2019). [Open Access URL]
  Group(s): Medarde / Project(s): DD5
10.24435/materialscloud:2019.0083/v1 — Geometric landscapes for material discovery within energy-structure-function maps, by S. M. Moosavi, H. Xu, L. Chen, A. I. Cooper, B. Smit
Related MARVEL publication:
- S. M. Moosavi, H. L. Xu, L. J. Chen, A. I. Cooper, B. Smit, Geometric landscapes for material discovery within energy-structure-function maps, Chemical Science 11, 5423–5433 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0081/v1 — Relative Abundance of Z₂ Topological Order in Exfoliable Two-Dimensional Insulators, by A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari
Related MARVEL publication:
- A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari, Relative Abundance of ℤ₂ Topological Order in Exfoliable Two-Dimensional Insulators, Nano Letters 19, 8431–8440 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:2019.0080/v1 — Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd₂As₂, by J. Ma, S. Nie, C. Yi, J. Jandke, T. Shang, M. Yao, M. Naamneh, L. Yan, Y. Sun, A. Chikina, V. Strocov, M. Medarde, M. Song, Y. Xiong, G. Xu, W. Wulfhekel, J. Mesot, M. Reticcioli, C. Franchini, C. Mudry, M. Müller, Y. Shi, T. Qian, H. Ding, M. Shi
Related MARVEL publication:
- J. Ma, S. M. Nie, C. J. Yi, J. Jandke, T. Shang, M. Y. Yao, M. Naamneh, L. Q. Yan, Y. Sun, A. Chikina, V. N. Strocov, M. Medarde, M. Song, Y. Xiong, G. Xu, W. Wulfhekel, J. Mesot, M. Reticcioli, C. Franchini, C. Mudry, M. Müller, Y. G. Shi, T. Qian, H. Ding, M. Shi, Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd₂As₂, Science Advances 5, eaaw4718 (2019). [Open Access URL]
  Group(s): Medarde, Shi / Project(s): DD6
10.24435/materialscloud:2019.0079/v1 — A New Kind of Atlas of Zeolite Building Blocks, by B. A. Helfrecht, R. Semino, G. Pireddu, S. M. Auerbach, M. Ceriotti
Related MARVEL publication:
- B. A. Helfrecht, R. Semino, G. Pireddu, S. M. Auerbach, M. Ceriotti, A new kind of atlas of zeolite building blocks, The Journal of Chemical Physics 151, 154112 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2019.0078/v1 — Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains, by D. Beyer, S. Wang, C. A. Pignedoli, J. Melidonie, B. Yuan, C. Li, J. Wilhelm, P. Ruffieux, R. Berger, K. Müllen, R. Fasel, X. Feng
Related MARVEL publication:
- D. Beyer, S. Wang, C. A. Pignedoli, J. Melidonie, B. Yuan, C. Li, J. Wilhelm, P. Ruffieux, R. Berger, K. Müllen, R. Fasel, X. Feng, Graphene Nanoribbons Derived from Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains, Journal of the American Chemical Society 141, 2843–2846 (2019).
  Group(s): Fasel, Hutter, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0077/v1 — High-throughput computational screening for solid-state Li-ion conductors, by L. Kahle, A. Marcolongo, N. Marzari
Related MARVEL publication:
- L. Kahle, A. Marcolongo, N. Marzari, High-throughput computational screening for solid-state Li-ion conductors, Energy & Environmental Science 13, 928–948 (2020). [Open Access URL]
  Group(s): Laino, Marzari / Project(s): INC1
10.24435/materialscloud:2019.0076/v1 — Transferable Machine-Learning Model of the Electron Density, by A. Grisafi, A. Fabrizio, B. Meyer, D. Wilkins, C. Corminboeuf, M. Ceriotti
Related MARVEL publication:
- A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, M. Ceriotti, Transferable Machine-Learning Model of the Electron Density, ACS Central Science 5, 57–64 (2019). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.24435/materialscloud:2019.0075/v2 — Valley-Engineering Mobilities in Two-Dimensional Materials, by T. Sohier, M. Gibertini, D. Campi, G. Pizzi, N. Marzari
Related MARVEL publication:
- T. Sohier, M. Gibertini, D. Campi, G. Pizzi, N. Marzari, Valley-Engineering Mobilities in Two-Dimensional Materials, Nano Letters 19, 3723–3729 (2019). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): DD3
10.24435/materialscloud:2019.0074/v1 — Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac semimetal, by S. Zhang, Q. Wu, O. V. Yazyev
Related MARVEL publication:
- M. Novak, S. N. Zhang, F. Orbanić, N. Biliškov, G. Eguchi, S. Paschen, A. Kimura, X. X. Wang, T. Osada, K. Uchida, M. Sato, Q. S. Wu, O. V. Yazyev, I. Kokanović, Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac semimetal, Physical Review B 100, 085137 (2019). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:2019.0073/v1 — Magnetoresistance from Fermi surface topology, by S. Zhang, Q. Wu, Y. Liu, O. V. Yazyev
Related MARVEL publication:
- S. Zhang, Q. Wu, Y. Liu, O. V. Yazyev, Magnetoresistance from Fermi Surface Topology, Physical Review B 99, 035142 (2019). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
10.24435/materialscloud:2019.0072/v1 — Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings, by J. Liu, S. Mishra, C. A. Pignedoli, D. Passerone, J. I. Urgel, A. Fabrizio, T. G. Lohr, J. Ma, H. Komber, M. Baumgarten, C. Corminboeuf, R. Berger, P. Ruffieux, K. Müllen, R. Fasel, X. Feng
Related MARVEL publication:
- J. Liu, S. Mishra, C. A. Pignedoli, D. Passerone, J. I. Urgel, A. Fabrizio, T. G. Lohr, J. Ma, H. Komber, M. Baumgarten, C. Corminboeuf, R. Berger, P. Ruffieux, K. Müllen, R. Fasel, X. Feng, Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings, Journal of the American Chemical Society 141, 12011–12020 (2019).
  Group(s): Corminboeuf, Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0071/v1 — Electron density learning of non-covalent systems, by A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, C. Corminboeuf, Electron density learning of non-covalent systems, Chemical Science 10, 9424–9432 (2019). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.24435/materialscloud:2019.0070/v1 — Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials, by T. Binninger, A. Marcolongo, M. Mottet, V. Weber, T. Laino
Related MARVEL publication:
- T. Binninger, A. Marcolongo, M. Mottet, V. Weber, T. Laino, Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials, Journal of Materials Chemistry A 8, 1347 (2020). [Open Access URL]
  Group(s): Laino, Marzari / Project(s): INC1
10.24435/materialscloud:2019.0069/v1 — Band gap of atomically precise graphene nanoribbons as a function of ribbon length and termination, by L. Talirz, H. Söde, S. Kawai, P. Ruffieux, E. Meyer, X. Feng, K. Müllen, R. Fasel, C. A. Pignedoli, D. Passerone
Related MARVEL publication:
- L. Talirz, H. Söde, S. Kawai, P. Ruffieux, E. Meyer, X. Feng, K. Müllen, R. Fasel, C. A. Pignedoli, D. Passerone, Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination, ChemPhysChem 20, 2348–2353 (2019). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0068/v1 — The solid-state Li-ion conductor Li₇TaO₆: A combined computational and experimental study, by L. Kahle, X. Cheng, T. Binninger, S. D. Lacey, A. Marcolongo, F. Zipoli, E. Gilardi, C. Villevieille, M. El Kazzi, N. Marzari, D. Pergolesi
Related MARVEL publication:
- L. Kahle, X. Cheng, T. Binninger, S. D. Lacey, A. Marcolongo, F. Zipoli, E. Gilardi, C. Villevieille, M. E. Kazzi, N. Marzari, D. Pergolesi, The solid-state Li-ion conductor Li₇TaO₆: A combined computational and experimental study, Solid State Ionics 347, 115226 (2020). [Open Access URL]
  Group(s): Laino, Marzari, Pergolesi, Villevieille / Project(s): INC1
10.24435/materialscloud:2019.0067/v1 — Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme, by A. Marcolongo, T. Binninger, F. Zipoli, T. Laino
Related MARVEL publication:
- A. Marcolongo, T. Binninger, F. Zipoli, T. Laino, Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme, ChemSystemsChem 2, e1900031 (2020). [Open Access URL]
  Group(s): Laino / Project(s): INC1
10.24435/materialscloud:2019.0066/v1 — DFT+DMFT study of oxygen vacancies in a Mott insulator, by J. Souto-Casares, N. A. Spaldin, C. Ederer
Related MARVEL publication:
- J. Souto-Casares, N. A. Spaldin, C. Ederer, DFT+DMFT study of oxygen vacancies in a Mott insulator, Physical Review B 100, 085146 (2019). [Open Access URL]
  Group(s): Ederer, Spaldin / Project(s): DD5
10.24435/materialscloud:2019.0065/v1 — Neural networks-based variationally enhanced sampling, by L. Bonati, Y. Zhang, M. Parrinello
Related MARVEL publication:
- L. Bonati, Y. Zhang, M. Parrinello, Neural networks-based variationally enhanced sampling, Proceedings of the National Academy of Science of the USA 116, 17641–17647 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0064/v1 — On-Surface Synthesis of a Non-Planar Porous Nanographene, by K. Xu, J. I. Urgel, K. Eimre, M. Di Giovannantonio, A. Keerthi, H. Komber, S. Wang, A. Narita, R. Berger, P. Ruffieux, C. A. Pignedoli, J. Liu, K. Müllen, R. Fasel, X. Feng
Related MARVEL publication:
- K. Xu, J. I. Urgel, K. Eimre, M. D. Giovannantonio, A. Keerthi, H. Komber, S. Wang, A. Narita, R. Berger, P. Ruffieux, C. A. Pignedoli, J. Liu, K. Müllen, R. Fasel, X. Feng, On-Surface Synthesis of a Nonplanar Porous Nanographene, Journal of the American Chemical Society 141, 7726–7730 (2019). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0063/v2 — Rethinking Metadynamics, by M. Invernizzi, M. Parrinello
Related MARVEL publication:
- M. Invernizzi, M. Parrinello, Rethinking Metadynamics: from Bias Potentials to Probability Distributions, The Journal of Physical Chemistry Letters 11, 2731 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0062/v1 — Synthesis and Characterization of π-Extended Triangulene, by S. Mishra, D. Beyer, K. Eimre, J. Liu, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- S. Mishra, D. Beyer, K. Eimre, J. Liu, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, R. Fasel, X. Feng, P. Ruffieux, Synthesis and Characterization of π-Extended Triangulene, Journal of the American Chemical Society 141, 10621–10625 (2019).
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0061/v1 — Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates, by O. E. Peil, A. Hampel, C. Ederer, A. Georges
Related MARVEL publication:
- O. E. Peil, A. Hampel, C. Ederer, A. Georges, Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates, Physical Review B 99, 245127 (2019). [Open Access URL]
  Group(s): Ederer, Georges / Project(s): VP1, DD5
10.24435/materialscloud:2019.0060/v1 — Electron transport through metal/MoS₂ interfaces: edge- or area-dependent process?, by M. Luisier, A. Szabo, A. Jain, M. Parzefall, L. Novotny
Related MARVEL publication:
- Á. Szabó, A. Jain, M. Parzefall, L. Novotny, M. Luisier, Electron Transport through Metal/MoS₂ Interfaces: Edge- or Area-Dependent Process?, Nano Letters 19, 3641–3647 (2019). [Open Access URL]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:2019.0059/v1 — Charge transfer in LaVO₃/LaTiO₃ multilayers: Strain-controlled dimensionality of interface metallicity between two Mott insulators, by S. Beck, C. Ederer
Related MARVEL publication:
- S. Beck, C. Ederer, Charge transfer in LaVO₃/LaTiO₃ multilayers: Strain-controlled dimensionality of interface metallicity between two Mott insulators, Physical Review Materials 3, 095001 (2019). [Open Access URL]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:2019.0057/v1 — The reaction mechanism of the azide–alkyne Huisgen cycloaddition, by M. Danese, M. Bon, G. Piccini, D. Passerone
Related MARVEL publication:
- M. Danese, M. Bon, G. Piccini, D. Passerone, The reaction mechanism of the azide-alkyne Huisgen cycloaddition, Physical Chemistry Chemical Physics 21, 19281–19287 (2019). [Open Access URL]
  Group(s): Passerone / Project(s): DD3
10.24435/materialscloud:2019.0056/v1 — Overcoming steric hindrance in aryl-aryl homocoupling via on-surface copolymerization, by J. I. Urgel, M. Di Giovannantonio, G. Gandus, Q. Chen, X. Liu, H. Hayashi, P. Ruffieux, S. Decurtins, A. Narita, D. Passerone, H. Yamada, S. Liu, K. Müllen, C. A. Pignedoli, R. Fasel
Related MARVEL publication:
- J. I. Urgel, M. D. Giovannantonio, G. Gandus, Q. Chen, X. Liu, H. Hayashi, P. Ruffieux, S. Decurtins, A. Narita, D. Passerone, H. Yamada, S. Liu, K. Müllen, C. A. Pignedoli, R. Fasel, Overcoming Steric Hindrance in Aryl-Aryl Homocoupling via On-Surface Copolymerization, ChemPhysChem 20, 2360–2366 (2019).
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0054/v1 — Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃, by U. Aschauer, C. Ricca, I. Timrov, M. Cococcioni, N. Marzari
Related MARVEL publication:
- C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃, Physical Review B 99, 094102 (2019). [Open Access URL]
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
10.24435/materialscloud:2019.0053/v1 — On-surface synthesis of antiaromatic and open-shell indeno[2,1-b]fluorene polymers and their lateral fusion into porous ribbons, by M. Di Giovannantonio, K. Eimre, A. V. Yakutovich, Q. Chen, S. Mishra, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, A. Narita, R. Fasel
Related MARVEL publication:
- M. D. Giovannantonio, K. Eimre, A. V. Yakutovich, Q. Chen, S. Mishra, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, A. Narita, R. Fasel, On-Surface Synthesis of Antiaromatic and Open-Shell Indeno[2,1-b]fluorene Polymers and Their Lateral Fusion into Porous Ribbons, Journal of the American Chemical Society 141, 12346–12354 (2019). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0051/v1 — Dopant discovery in cuprous iodide, by M. Grauzinyte, S. Goedecker, S. Botti, M. Marques, J. Flores-Livas
Related MARVEL publication:
- M. Graužinytė, S. Botti, M. A. L. Marques, S. Goedecker, J. A. Flores-Livas, Computational acceleration of prospective dopant discovery in cuprous iodide, Physical Chemistry Chemical Physics 21, 18839–18849 (2019). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2019.0046/v1 — Can metal–organic frameworks be used for cannabis breathalyzers?, by D. Ongari, Y. M. Liu, B. Smit
Related MARVEL publication:
- D. Ongari, Y. M. Liu, B. Smit, Can Metal-Organic Frameworks Be Used for Cannabis Breathalyzers?, ACS Applied Materials & Interfaces 11, 34777–34786 (2019). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0045/v1 — Negatively-curved warped nanographene self-assembled on metal surfaces, by J. I. Urgel, C. A. Pignedoli, R. Fasel
Related MARVEL publication:
- J. I. Urgel, M. D. Giovannantonio, Y. Segawa, P. Ruffieux, L. T. Scott, C. A. Pignedoli, K. Itami, R. Fasel, Negatively Curved Warped Nanographene Self-Assembled on Metal Surfaces, Journal of the American Chemical Society 141, 13158–13164 (2019).
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0040/v1 — Supplementary Data for “Non-Abelian band topology in noninteracting metals”, by Q. Wu, A. A. Soluyanov, T. Bzdušek
Related MARVEL publication:
- Q. Wu, A. A. Soluyanov, T. Bzdušek, Non-Abelian band topology in noninteracting metals, Science 365, 1273–1277 (2019). [Open Access URL]
  Group(s): Soluyanov, Yazyev / Project(s): DD6
10.24435/materialscloud:2019.0038/v2 — Effect of the Solvent on the Oxygen Evolution Reaction at the TiO₂-Water Interface, by P. Gono, F. Amborsio, A. Pasquarello
Related MARVEL publication:
- P. Gono, F. Ambrosio, A. Pasquarello, Effect of the Solvent on the Oxygen Evolution Reaction at the TiO₂–Water Interface, The Journal of Physical Chemistry C 123, 18467–18474 (2019). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD3
10.24435/materialscloud:2019.0037/v1 — On-surface light-induced generation of higher acenes and elucidation of their open-shell character, by J. I. Urgel, C. A. Pignedoli, R. Fasel
Related MARVEL publication:
- J. I. Urgel, S. Mishra, H. Hayashi, J. Wilhelm, C. A. Pignedoli, M. D. Giovannantonio, R. Widmer, M. Yamashita, N. Hieda, P. Ruffieux, H. Yamada, R. Fasel, On-surface light-induced generation of higher acenes and elucidation of their open-shell character, Nature Communications 10, 861 (2019). [Open Access URL]
  Group(s): Fasel, Hutter, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0035/v1 — Electron and Hole Polarons at the BiVO₄–Water Interface, by J. Wiktor, A. Pasquarello
Related MARVEL publication:
- J. Wiktor, A. Pasquarello, Electron and Hole Polarons at the BiVO₄-Water Interface, ACS Applied Materials & Interfaces 11, 18423–18426 (2019). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:2019.0034/v2 — Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks, by D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit
Related MARVEL publication:
- D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks, ACS Central Science 5, 1663–1675 (2019). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0033/v1 — Picture of Wet Electron: A Localized Transient State in Liquid Water, by M. Pizzochero, F. Ambrosio, A. Pasquarello
Related MARVEL publication:
- M. Pizzochero, F. Ambrosio, A. Pasquarello, Picture of the wet electron: a localized transient state in liquid water, Chemical Science 10, 7442–7448 (2019). [Open Access URL]
  Group(s): Pasquarello, Yazyev / Project(s): DD4
10.24435/materialscloud:2019.0031/v1 — Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics, by A. Bouzid, P. Gono, A. Pasquarello
Related MARVEL publication:
- A. Bouzid, P. Gono, A. Pasquarello, Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics, Journal of Catalysis 375, 135–139 (2019). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD3, DD4
10.24435/materialscloud:2019.0029/v1 — MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces, by Z. Guo, F. Ambrosio, W. Chen, P. Gono, A. Pasquarello
Related MARVEL publication:
- N. G. Hörmann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, N. Marzari, Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water, npj Computational Materials 5, 100 (2019). [Open Access URL]
  Group(s): Marzari, Pasquarello / Project(s): DD3, OSP
10.24435/materialscloud:2019.0027/v1 — Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, by Z. Guo, F. Ambrosio, A. Pasquarello
Related MARVEL publication:
- Z. Guo, F. Ambrosio, A. Pasquarello, Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, Physical Review Applied 11, 024040 (2019). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD3, DD4
10.24435/materialscloud:2019.0023/v2 — Chemical Shifts in Molecular Solids by Machine Learning Datasets, by M. Ceriotti, L. Emsley, F. Paruzzo, A. Hofstetter, F. Musil, S. De, E. A. Engel, A. Anelli
Related MARVEL publications:
- E. A. Engel, A. Anelli, A. Hofstetter, F. Paruzzo, L. Emsley, M. Ceriotti, A Bayesian approach to NMR crystal structure determination, Physical Chemistry Chemical Physics 21, 23385–23400 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
- F. M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Chemical shifts in molecular solids by machine learning, Nature Communications 9, 4501 (2018). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2019.0022/v1 — Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory, by V. Rybkin
Related MARVEL publication:
- J. Wilhelm, J. VandeVondele, V. V. Rybkin, Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory, Angewandte Chemie International Edition 58, 3890–3893 (2019). [Open Access URL]
  Group(s): Hutter, VandeVondele / Project(s): HP3, HPC
10.24435/materialscloud:2019.0016/v3 — Multithermal-multibaric molecular simulations from a variational principle, by P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- P. M. Piaggi, M. Parrinello, Multithermal-multibaric molecular simulations from a variational principle, Physical Review Letters 122, 050601 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0012/v1 — Tailoring Bond Topologies in Open-Shell Graphene Nanostructures, by S. Mishra, C. A. Pignedoli, R. Fasel
Related MARVEL publication:
- S. Mishra, T. G. Lohr, C. A. Pignedoli, J. Liu, R. Berger, J. I. Urgel, K. Müllen, X. Feng, P. Ruffieux, R. Fasel, Tailoring Bond Topologies in Open-Shell Graphene Nanostructures, ACS Nano 12, 11917–11927 (2018). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0011/v1 — TuTraST data for methane diffusion in IZA structures, by A. Mace, S. Barthel, B. Smit
Related MARVEL publication:
- A. Mace, S. Barthel, B. Smit, Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field, Journal of Chemical Theory and Computation 15, 2127–2141 (2019). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0010/v1 — Enhanced sampling of transition states, by J. Debnath, M. Parrinello, M. Invernizzi
Related MARVEL publication:
- J. Debnath, M. Invernizzi, M. Parrinello, Enhanced sampling of transition states, Journal of Chemical Theory and Computation 15, 2454 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0009/v1 — Energetics of the coupled electronic–structural transition in the rare-earth nickelates, by A. Hampel, C. Ederer, P. Liu, C. Franchini
Related MARVEL publication:
- A. Hampel, P. Liu, C. Franchini, C. Ederer, Energetics of the coupled electronic-structural transition in the rare-earth nickelates, npj Quantum Materials 4, 5 (2019). [Open Access URL]
  Group(s): Ederer / Project(s): DD5
10.24435/materialscloud:2019.0007/v3 — Mining the C-C Cross-Coupling Genome using Machine Learning, by B. Sawatlon, A. Fabrizio, B. Meyer, M. D. Wodrich, C. Corminboeuf
Related MARVEL publication:
- B. Sawatlon, M. D. Wodrich, B. Meyer, A. Fabrizio, C. Corminboeuf, Data Mining the C–C Cross-Coupling Genome, ChemCatChem 11, 4096–4107 (2019).
  Group(s): Corminboeuf / Project(s): VP2
10.24435/materialscloud:2019.0006/v1 — DORI reveals the influence of non-covalent interactions on covalent bonding patterns in molecular crystals under pressure, by B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf
Related MARVEL publication:
- B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf, DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure, The Journal of Physical Chemistry Letters 10, 1482–1488 (2019). [Open Access URL]
  Group(s): Corminboeuf, Smit / Project(s): DD1, DD4
10.24435/materialscloud:2019.0004/v4 — Making the best of a bad situation: a multiscale approach to free energy calculation, by M. Invernizzi, M. Parrinello
Related MARVEL publication:
- M. Invernizzi, M. Parrinello, Making the best of a bad situation: a multiscale approach to free energy calculation, Journal of Chemical Theory and Computation 15, 2187–2194 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0003/v1 — Emergence of hidden phases of methylammonium lead-iodide (CH₃NH₃PbI) upon compression, by J. A. Flores-Livas, D. Tomerini, M. Amsler, A. Boziki, U. Rothlisberger, S. Goedecker
Related MARVEL publication:
- J. A. Flores-Livas, D. Tomerini, M. Amsler, A. Boziki, U. Rothlisberger, S. Goedecker, Emergence of hidden phases of methylammonium lead iodide (CH₃NH₃PbI₃) upon compression, Physical Review Materials 2, 085201 (2018). [Open Access URL]
  Group(s): Goedecker, Roethlisberger / Project(s): DD1, VP2, HP4
10.24435/materialscloud:2019.0002/v3 — Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases, by Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, R. A. DiStasio Jr.
Related MARVEL publication:
- Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, R. A. D. Jr., Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases, Scientific Data 6, 152 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2019.0001/v2 — Unified theory of thermal transport in crystals and disordered solids, by M. Simoncelli, N. Marzari, F. Mauri
Related MARVEL publication:
- M. Simoncelli, N. Marzari, F. Mauri, Unified theory of thermal transport in crystals and glasses, Nature Physics 15, 809 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.17632/99ps9dz428.1 — SIMPLE code: Optical properties with optimal basis functions, by G. Prandini
Related MARVEL publication:
- G. Prandini, M. Galante, N. Marzari, P. Umari, SIMPLE code: Optical properties with optimal basis functions, Computer Physics Communications 240, 106–119 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.17632/x792grbm9g.1 — i-PI 2.0: A universal force engine for advanced molecular simulations, by V. Kapil
Related MARVEL publication:
- V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R. H. Meißner, D. M. Wilkins, B. A. Helfrecht, P. Juda, S. P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. D. Kühne, D. E. Manolopoulos, T. E. Markland, J. O. Richardson, A. Tkatchenko, G. A. Tribello, V. V. Speybroeck, M. Ceriotti, i-PI 2.0: A universal force engine for advanced molecular simulations, Computer Physics Communications 236, 214–223 (2019). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.6084/m9.figshare.6994556 — Readme file, by A. S. Christensen
Related MARVEL publication:
- A. S. Christensen, F. A. Faber, O. A. von Lilienfeld, Operators in quantum machine learning: Response properties in chemical space, The Journal of Chemical Physics 150, 064105 (2019). [Open Access URL]
  Group(s): von Lilienfeld / Project(s): INC2
10.24435/materialscloud:2018.0023/v1 — Ab initio electronic structure of liquid water: Molecular dynamics snapshots, by W. Chen, F. Ambrosio, G. Miceli, A. Pasquarello
Related MARVEL publication:
- W. Chen, F. Ambrosio, G. Miceli, A. Pasquarello, Ab initio electronic structure of liquid water, Physical Review Letters 117, 186401 (2016).
  Group(s): Pasquarello / Project(s): VP2
10.24435/materialscloud:2018.0019/v1 — Special quasi-random structures for the 6-component high entropy alloys, by B. Yin, W. Curtin
Related MARVEL publication:
- B. Yin, W. A. Curtin, First-principles-based prediction of yield strength in the RhIrPdPtNiCu high entropy alloy, npj Computational Materials 5, 14 (2019). [Open Access URL]
  Group(s): Curtin / Project(s): DD2
10.24435/materialscloud:2018.0018/v1 — Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111), by A. V. Yakutovich, J. Hoja, D. Passerone, A. Tkatchenko, C. A. Pignedoli
Related MARVEL publication:
- A. V. Yakutovich, J. Hoja, D. Passerone, A. Tkatchenko, C. A. Pignedoli, Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111), Journal of the American Chemical Society 140, 1401–1408 (2018). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2018.0017/v2 — Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials, by D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, B. Smit
Related MARVEL publication:
- D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials, Journal of Chemical Theory and Computation 15, 382 (2019). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2018.0016/v3 — Data-driven design of metal-organic frameworks for wet flue gas CO₂ capture, by P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, B. Smit
Related MARVEL publication:
- P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, B. Smit, Data-driven design of metal-organic frameworks for wet flue gas CO₂ capture, Nature 576, 253–256 (2019). [Open Access URL]
  Group(s): Smit, Stylianou / Project(s): DD4
10.24435/materialscloud:2018.0015/v1 — Toward GW Calculations on Thousands of Atoms, by J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli
Related MARVEL publication:
- J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli, Toward GW Calculations on Thousands of Atoms, The Journal of Physical Chemistry Letters 9, 306–312 (2018). [Open Access URL]
  Group(s): Fasel, Hutter, Passerone / Project(s): HP3, DD3
10.24435/materialscloud:2018.0014/v1 — Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts, by B. Meyer, B. Sawatlon, S. N. Heinen, O. A. Von Lilienfeld, C. Corminboeuf
Related MARVEL publication:
- B. Meyer, B. Sawatlon, S. Heinen, O. A. von Lilienfeld, C. Corminboeuf, Machine learning meets volcano plots: computational discovery of cross-coupling catalysts, Chemical Science 9, 7069 (2018). [Open Access URL]
  Group(s): Corminboeuf, von Lilienfeld / Project(s): DD1, INC2
10.24435/materialscloud:2018.0013/v1 — Generating carbon schwarzites via zeolite-templating, by E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit
Related MARVEL publication:
- E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit, Generating carbon schwarzites via zeolite-templating, Proceedings of the National Academy of Science of the USA 115, E8116–E8124 (2018). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2018.0011/v3 — Capturing chemical intuition in synthesis of metal-organic frameworks, by S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, B. Smit
Related MARVEL publication:
- S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks, Nature Communications 10, 539 (2019). [Open Access URL]
  Group(s): Smit, Stylianou / Project(s): DD4
10.24435/materialscloud:2018.0004/v1 — Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids, by S. M. Moosavi, P. G. Boyd, L. Sarkisov, B. Smit
Related MARVEL publication:
- S. M. Moosavi, P. G. Boyd, L. Sarkisov, B. Smit, Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids, ACS Central Science 4, 832–839 (2018). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2018.0003/v3 — In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, by R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit
Related MARVEL publications:
- L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
- R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Chemistry of Materials 30, 5069–5086 (2018). [Open Access URL]
  Group(s): Smit, Pizzi / Project(s): DD4, OSP
10.24435/materialscloud:2018.0001/v3 — A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.1, data download), by G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari
Related MARVEL publication:
- G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Computational Materials 4, 72 (2018). [Open Access URL]
  Group(s): Marzari / Project(s): DD3, OSP
10.24435/materialscloud:2017.0007/v1 — Isobaric-Isothermal Monte Carlo Simulations of Bulk Liquid Water from MP2 and RPA Theory (MC Trajectories Data Download), by M. Del Ben, J. VandeVondele, J. Hutter
Related MARVEL publication:
- M. Del Ben, J. Hutter, J. VandeVondele, Probing the structural and dynamical properties of liquid water with models including non-local electron correlation, The Journal of Chemical Physics 143, 054506 (2015).
  Group(s): Hutter, VandeVondele / Project(s): HP3
10.24435/materialscloud:2017.0005/v1 — Accurate Characterization of the Pore Volume in Microporous Crystalline Materials (Data Download), by D. Ongari, P. G. Boyd, S. Barthel, M. Witman, M. Haranczyk, B. Smit
Related MARVEL publication:
- D. Ongari, P. G. Boyd, S. Barthel, M. Witman, M. Haranczyk, B. Smit, Accurate Characterization of the Pore Volume in Microporous Crystalline Materials, Langmuir 33, 14529 (2017). [Open Access URL]
  Group(s): Smit / Project(s): HP4
10.24435/materialscloud:2017.0001/v1 — Barcodes for nanoporous materials, by Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, B. Smit
Related MARVEL publication:
- Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, B. Smit, Quantifying similarity of pore-geometry in nanoporous materials, Nature Communications 8, 15396 (2017). [Open Access URL]
  Group(s): Smit / Project(s): HP4