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.

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
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
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, Structurally assisted melting of excitonic correlations in 1T-TiSe₂, arXiv:2006.13702, to be published in Physical Review Research (2020). [Open Access URL]
  Group(s): Staub / Project(s): PP7
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
materialscloud:h0-kn — Normal State of Nd_1-xSr_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
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, Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li₁₀GeP₂O₁₂ and Li₁₀GeP₂S₁₂ in the LISICON and LGPS phases, arXiv:2010.08068(2020). [Open Access URL]
  Group(s): Laino, Marzari / Project(s): INC1
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
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
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
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 (2021). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
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
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
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
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
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
Related MARVEL publication:
- 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
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 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
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.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
Related MARVEL publication:
- 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): DD1
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, arXiv:2008.07992, to be published in npj Computational Materials (2020). [Open Access URL]
  Group(s): Neupert / Project(s): DD6
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
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
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
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, ChemRxiv. Preprint. (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4
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
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
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. Cerņevics, 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
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
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
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, arXiv:2011.03271, to be published inPhysical Review B (2020). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
materialscloud:3a-9v — Li_4-xGe_1-xP_xO₄, 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
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. Cerņevics, 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
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
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
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
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
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
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
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
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, 24.4:1–24.4:4 (2019). [Open Access URL]
  Group(s): Luisier / Project(s): DD3
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
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
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
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
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
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
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
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
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
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
materialscloud:8y-63 — Ab initio modeling of thermal transport through van der Waals materials, by S. Fiore
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 publication:
- 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
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. Bzdusek, 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
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 publication:
- 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
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 Letters20, 2410–2415 (2020). [Open Access URL]
  Group(s): Yazyev / Project(s): DD6
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
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
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
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
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 Computation16, 3084–3094 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
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
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
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
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
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
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
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
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
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
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
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
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. Grauzinytė, 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
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
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
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
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.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
10.5281/zenodo.3959316 — Dataset for alchemical transmutation on 14 electron diatomics, 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

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/binghuang2018/agz7 — agz7 dataset, by B. Huang
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

10.26037/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

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
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
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
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
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
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
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
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
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
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
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
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
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
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. Biliskov, 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
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
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
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
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 / Project(s): INC1
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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. Grauzinytė, 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
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
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
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. Bzdusek, Non-Abelian band topology in noninteracting metals, Science 365, 1273–1277 (2019). [Open Access URL]
  Group(s): Soluyanov, Yazyev / Project(s): DD6
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
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
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
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
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
materialscloud:2019.0031/v1 — Reaction pathway of oxygen evolution on Pt(111) 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
materialscloud:2018.0009/v1 — Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems, by A. Grisafi, D. M. Wilkins, G. Csányi, 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
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
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
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
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
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
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