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.

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, arXiv:1910.06195, to be published in Physical Review B (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 DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors, ChemRxiv. Preprint. (2019). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
materialscloud:2020.0011/v1 — 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, arXiv:2001.06540 (2020). [Open Access URL]
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
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
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:2020.0005/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
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:2019.0081/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 (2020). [Open Access URL]
  Group(s): 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. B. skov, 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, arXiv:1910.11079, to be published inSolid State Ionics (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 1, e1900031 (2019). [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/v1 — Rethinking Metadynamics, by M. Invernizzi, M. Parrinello
Related MARVEL publication:
- M. Invernizzi, M. Parrinello, Rethinking Metadynamics: from bias potential to probability distribution, arXiv:1909.07250 (2019). [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. G. zinytė, 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:2019.0044/v1 — 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. Yates, N. Marzari, A. A. Mostofi, Automated high-throughput Wannierisation, arXiv:1909.00433 (2019). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): OSP
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
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(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
materialscloud:2019.0030/v1 — MD trajectories of bulk water and of the water-vacuum interface, by Z. Guo, F. Ambrosio, 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:2019.0029/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

Mendeley: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
Mendeley10.17632/99ps9dz428.1 — 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
Figshare:10.6084/m9.figshare.6994556 — Readme file, by A. 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:2018.0004/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/v1 — 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 publication:
- 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:2017.0008/v2 — 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 publication:
- 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: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