2020

S. L. Anderson, D. Tiana, C. P. Ireland, G. Capano, M. Fumanal, A. Gladysiak, S. Kampouri, A. Rahmanudin, N. Guijarro, K. Sivula, K. C. Stylianou, B. Smit, Taking lanthanides out of isolation: tuning the optical properties of metal-organic frameworks, Chemical Science 11, 4164–4170 (2020). [Open Access URL]
Group(s): Smit / Project(s): DD4
M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
1st dataset on CSD / 2nd dataset on CSD / 3rd dataset on CSD / 4th dataset on CSD / 5th dataset on CSD / 6th dataset on CSD / 7th dataset on CSD.
Group(s): Ceriotti, Queen / Project(s): DD1, PP7
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]
Dataset on Materials Cloud.
Group(s): Ranocchiari, Smit / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Laino, Marzari / Project(s): INC1
A. Bouhon, Q. Wu, R. Slager, H. Weng, O. V. Yazyev, T. Bzdušek, Non-Abelian reciprocal braiding of Weyl points and its manifestation in ZrTe, Nature Physics 16, 1137 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Neupert, Yazyev / Project(s): DD6
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]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
G. Capano, F. A. Francesco, S. Kampouri, K. C. Stylianou, A. Pasquarello, B. Smit, On the electronic and optical properties of metal-organic frameworks: case study of MIL-125 and MIL-125-NH₂, The Journal of Physical Chemistry C 7, 4065 (2020). [Open Access URL]
Group(s): Pasquarello, Smit, Stylianou / Project(s): DD4
O. Çaylak, O. A. von lilienfeld, B. Baumeier, Wasserstein metric for improved quantum machine learning with adjacency matrix representations, Machine Learning: Science and Technology 1, 03LT01 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
K. Čerņevičs, O. V. Yazyev, M. Pizzochero, Electronic transport across quantum dots in graphene nanoribbons: Toward built-in gap-tunable metal-semiconductor-metal heterojunctions, Physical Review B 102, 201406 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev, Akrap / Project(s): DD6
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]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
K. Choo, E. Greplova, M. H. Fischer, T. Neupert, Machine Learning kompakt: Ein Einstieg für Studierende der Naturwissenschaften, (2020).
Group(s): Neupert / Project(s): DD6
A. S. Christensen, L. A. Bratholm, F. A. Faber, O. A. von Lilienfeld, FCHL revisited: Faster and more accurate quantum machine learning, The Journal of Chemical Physics 152, 044107 (2020). [Open Access URL]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
G. Csányi, M. J. Willatt, M. Ceriotti, Machine-Learning of Atomic-Scale Properties Based on Physical Principles, in Machine Learning Meets Quantum Physics, K. T. Schütt, S. Chmiela, O. A. von Lilienfeld, A. Tkatchenko, K. Tsuda, and K.-R. Müller, eds. (Springer International Publishing, Cham, 2020), vol. 968 of Lecture Notes in Physics, pp. 99–127.
Group(s): Ceriotti / Project(s): DD1
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]
Dataset on Yareta.
Group(s): Marzari / Project(s): DD3
P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, E. Molinari, Intrinsic edge excitons in two-dimensional MoS₂, Physical Review B 101, 161410 (2020). [Open Access URL]
Group(s): Marzari / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
T. Dornheim, M. Invernizzi, J. Vorberger, B. Hirshberg, Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration, The Journal of Chemical Physics 153, 234104 (2020). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
T. T. Duignan, G. K. Schenter, J. L. Fulton, T. Huthwelker, M. Balasubramanian, M. Galib, M. D. Baer, J. Wilhelm, J. Hutter, M. Del Ben, X. S. Zhao, C. J. Mundy, Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder, Physical Chemistry Chemical Physics 22, 10641–10652 (2020). [Open Access URL]
Group(s): Hutter / Project(s): DD4
H. Elnaggar, R. Wang, S. Lafuerza, E. Paris, A. C. Komarek, H. Guo, Y. Tseng, D. McNally, F. Frati, M. W. Haverkort, M. Sikora, T. Schmitt, F. M. F. de Groot, Possible absence of trimeron correlations above the Verwey temperature in Fe₃O₄, Physical Review B 101, 085107 (2020). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
G. Eres, S. Lee, J. Nichols, C. Sohn, J. M. Ok, A. R. Mazza, C. Liu, G. Duscher, H. N. Lee, D. E. McNally, X. Lu, M. Radovic, T. Schmitt, Versatile Tunability of the Metal Insulator Transition in (TiO₂)_m/(VO₂)_m Superlattices, Advanced Functional Materials 30, 2004914 (2020). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
M. Ernst, A. Genoni, P. Macchi, Analysis of crystal field effects and interactions using X-ray restrained ELMOs, Journal of Molecular Structure 1209, 127975 (2020). [Open Access URL]
Group(s): Macchi / Project(s): DD4
I. Errea, F. Belli, L. Monacelli, A. Sanna, T. Koretsune, T. Tadano, R. Bianco, M. Calandra, R. Arita, F. Mauri, J. Flores-Livas, Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride, Nature 578, 66 (2020). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
F. A. Faber, A. S. Christensen, O. A. von Lilienfeld, Quantum Machine Learning with Response Operators in Chemical Compound Space, in Machine Learning Meets Quantum Physics, K. T. Schütt, S. Chmiela, O. A. von Lilienfeld, A. Tkatchenko, K. Tsuda, and K.-R. Müller, eds. (Springer International Publishing, Cham, 2020), vol. 968 of Lecture Notes in Physics, pp. 155–169.
Group(s): von Lilienfeld / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Pasquarello, Smit, Stylianou / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
G. Fisicaro, S. Filice, S. Scalese, G. Compagnini, R. Reitano, L. Genovese, S. Goedecker, I. Deretzis, A. La Magna, Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO₂ (101) Surfaces, The Journal of Physical Chemistry C 124, 2406 (2020). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
J. A. Flores-Livas, Crystal structure prediction of magnetic materials, Journal of Physics: Condensed Matter 32, 294002 (2020).
Group(s): Goedecker / Project(s): DD1
J. A. Flores-Livas, L. Boeri, A. Sanna, G. Profeta, R. Arita, M. Eremets, A perspective on conventional high-temperature superconductors at high pressure: Methods and materials, Physics Reports 856, 1 (2020). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
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]
Dataset on GitHub.
Group(s): Yazyev / Project(s): DD6
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]
Dataset on Materials Cloud.
Group(s): Smit, Tavernelli / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Corminboeuf, Smit, Tavernelli / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Neupert, Yazyev / Project(s): DD6
A. Genoni, P. Macchi, Quantum Crystallography in the Last Decade: Developments and Outlooks, Crystals 10, 473 (2020). [Open Access URL]
Group(s): Macchi / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3, OSP
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]
Dataset on Materials Cloud.
Group(s): Laino, Lippert, Marzari, Pergolesi / Project(s): INC1, PP7
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]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
Y. Gurdal, M. Iannuzzi, Comparison of Penta and Tetra-pyridyl Cobalt-based Catalysts for Water Reduction: H2 Production Cycle, Solvent Response and Reduction Free Energy, ChemPhysChem 21, 2692 (2020).
Group(s): Hutter / Project(s): HP3
U. R. Hähner, G. Alvarez, T. A. Maier, R. Solcà, P. Staar, M. S. Summers, T. C. Schulthess, DCA++: A software framework to solve correlated electron problems with modern quantum cluster methods, Computer Physics Communications 246, 106709 (2020). [Open Access URL]
Dataset on Mendeley.
Group(s): Schulthess / Project(s): HPC, PP6
M. Hepting, D. Li, C. J. Jia, H. Lu, E. Paris, Y. Tseng, X. Feng, M. Osada, E. Been, Y. Hikita, Y. -. Chuang, Z. Hussain, K. J. Zhou, A. Nag, M. Garcia-Fernandez, M. Rossi, H. Y. Huang, D. J. Huang, Z. X. Shen, T. Schmitt, H. Y. Hwang, B. Moritz, J. Zaanen, T. P. Devereaux, W. S. Lee, Electronic structure of the parent compound of superconducting infinite-layer nickelates, Nature Materials 19, 381–385 (2020). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
N. G. Hörmann, N. Marzari, K. Reuter, Electrosorption at metal surfaces from first principles, npj Computational Materials 6, 136 (2020). [Open Access URL]
Group(s): Marzari / Project(s): HP3
Y. Hu, B. A. Szajewski, D. Rodney, W. A. Curtin, Atomistic dislocation core energies and calibration of non-singular discrete dislocation dynamics, Modelling and Simulation in Materials Science and Engineering 28, 015005 (2020). [Open Access URL]
Group(s): Curtin / Project(s): DD2
B. Huang, O. A. von lilienfeld, Dictionary of 140k GDB and ZINC derived AMONs, arXiv:2008.05260 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
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]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
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]
1st dataset on Materials Cloud.
2nd dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): DD3, OSP
M. Invernizzi, P. M. Piaggi, M. Parrinello, A Unified Approach to Enhanced Sampling, Physical Review X 10, 041034 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
K. M. Jablonka, D. Ongari, S. M. Moosavi, B. Smit, Big-Data Science in Porous Materials: Materials Genomics and Machine Learning, Chemical Reviews 120, 8066–8129 (2020). [Open Access URL]
Group(s): Smit / Project(s): DD4
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).
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
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]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Laino, Marzari / Project(s): INC1
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]
Dataset on Materials Cloud.
Group(s): Laino, Marzari, Pergolesi, Villevieille / Project(s): INC1
V. M. Katukuri, P. Babkevich, O. Mustonen, H. C. Walker, B. Fåk, S. Vasala, M. Karppinen, H. M. Rønnow, O. V. Yazyev, Exchange Interactions Mediated by Nonmagnetic Cations in Double Perovskites, Physical Review Letters 124, 077202 (2020). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
A. Kilaj, H. Gao, D. Tahchieva, R. Ramakrishnan, D. Bachmann, D. Gillingham, O. A. von Lilienfeld, J. Kuepper, S. Willitsch, Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase, Physical Chemistry Chemical Physics 22, 13431–13439 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
A. Kim, P. Werner, R. Valenti, Alleviating the Sign Problem in Quantum Monte Carlo Simulations of Spin-Orbit-Coupled Multi-Orbital Hubbard Models, Physical Review B 101, 045108 (2020). [Open Access URL]
Group(s): Werner / Project(s): DD5
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]
Dataset on Materials Cloud.
Group(s): Luisier, Marzari / Project(s): DD3
T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, M. Brštnik Urban ad Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, The Journal of Chemical Physics 152, 194103 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter, Laino, VandeVondele / Project(s): DD4
Y. Lee, T. Agarwal, M. Luisier, Ab initio modeling framework for Majorana transport in 2D materials: towards topological quantum computing, in Proceedings of the 2020 IEEE International Electron Devices Meeting (IEDM) (IEEE, Piscataway, NJ, USA, 2020), IEDM 2020, pp. 30.3:1–30.3:4. [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): DD3
Y. Lee, D. Logoteta, N. Cavassilas, M. Lannoo, M. Luisier, M. Bescond, Quantum Treatment of Inelastic Interactions for the Modeling of Nanowire Field-Effect Transistors, Materials 13, 60 (2020). [Open Access URL]
Group(s): Luisier / Project(s): DD3
D. P. Linklater, F. Haydous, C. Xi, D. Pergolesi, J. Hu, E. P. Ivanova, S. Juodkazis, T. Lippert, J. Juodkazytė, Black-Si as a Photoelectrode, Nanomaterials 10, 873 (2020). [Open Access URL]
Group(s): Lippert, Pergolesi / Project(s): PP7
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).
Dataset on Materials Cloud.
Group(s): Shi / Project(s): DD6
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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
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]
Dataset on Materials Cloud.
Group(s): Laino / Project(s): INC1
A. Marrazzo, N. Marzari, M. Gibertini, Emergent dual topology in the three-dimensional Kane-Mele Pt₂HgSe₃, Physical Review Research 2, 012063 (2020). [Open Access URL]
Group(s): Marzari / Project(s): DD3
D. Gosálbez-Martínez, G. Autès, O. V. Yazyev, Topological Fermi-arc surface resonances in bcc iron, Physical Review B 102, 035419 (2020). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
J. Maul, D. Ongari, S. M. Moosavi, B. Smit, A. Erba, Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate, The Journal of Physical Chemistry Letters 11, 8543–8548 (2020). [Open Access URL]
Group(s): Smit / Project(s): DD4
P. D. Mezei, O. A. von Lilienfeld, Noncovalent Quantum Machine Learning Corrections to Density Functionals, Journal of Chemical Theory and Computation 16, 2647–2653 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
S. Mishra, D. Beyer, K. Eimre, S. Kezilebieke, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, P. Liljeroth, P. Ruffieux, X. Feng, R. Fasel, Topological Frustration Induces Unconventional Magnetism in a Nanographene, Nature Nanotechnology 15, 22 (2020). [Open Access URL]
Group(s): Fasel, Passerone / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
S. M. Moosavi, K. M. Jablonka, B. Smit, The Role of Machine Learning in the Understanding and Design of Materials, Journal of the American Chemical Society 142, 20273 (2020). [Open Access URL]
Group(s): Smit / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
Y. Murakami, M. Schueler, S. Takayoshi, P. Werner, Ultrafast nonequilibrium evolution of excitonic modes in semiconductors, Physical Review B 101, 035203 (2020). [Open Access URL]
Group(s): Werner / Project(s): DD5
F. Nattino, N. Marzari, Operando XANES from first-principles and its application to iridium oxide, Physical Chemistry Chemical Physics 22, 10807 (2020). [Open Access URL]
Group(s): Marzari / Project(s): HP3, OSP
V. Nesterov, M. Wieser, V. Roth, 3DMolNet: A Generative Network for Molecular Structures, arXiv:2010.06477 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Roth / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
A. Ortega-Guerrero, M. Fumanal, G. Capano, I. Tavernelli, B. Smit, Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal-Organic Framework, Chemistry of Materials 32, 4194 (2020). [Open Access URL]
Group(s): Smit, Tavernelli / Project(s): DD4
A. Ortega-Guerrero, M. Fumanal, G. Capano, B. Smit, From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT, The Journal of Physical Chemistry C 124, 21751–21760 (2020). [Open Access URL]
Group(s): Smit / Project(s): DD4
S. Parbhoo, M. Wieser, A. Wieczorek, V. Roth, Information Bottleneck for Estimating Treatment Effects with Systematically Missing Covariates, Entropy 22, 389 (2020). [Open Access URL]
Group(s): Roth / Project(s): INC2
E. Paris, Y. Tseng, E. M. Pärschke, W. Zhang, M. H. Upton, A. Efimenko, K. Rolfs, D. E. McNally, L. Maurel, M. Naamneh, M. Caputo, V. N. Strocov, Z. Wang, D. Casa, C. W. Schneider, E. Pomjakushina, K. Wohlfeld, M. Radovic, T. Schmitt, Strain engineering of the charge and spin-orbital interactions in Sr₂IrO₄, Proceedings of the National Academy of Science of the USA 117, 24764–24770 (2020). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
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]
Dataset on Materials Cloud.
Group(s): Werner / Project(s): DD5
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]
Dataset on Materials Cloud.
Group(s): Werner / Project(s): DD5
Q. N. Meier, A. Stucky, J. Teyssier, S. M. Griffin, D. van der Marel, N. A. Spaldin, Manifestation of structural Higgs and Goldstone modes in the hexagonal manganites, Physical Review B 102, 014102 (2020). [Open Access URL]
Group(s): Spaldin, van der Marel / Project(s): VP1, PP7
G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A. Mostofi, J. R. Yates, Wannier90 as a community code: new features and applications, Journal of Physics: Condensed Matter 32, 165902 (2020). [Open Access URL]
Group(s): Curtin, Marzari, Pizzi, Spaldin, Troyer, Yazyev / Project(s): OSP, PP6
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]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
T. Porȩba, P. Macchi, N. Casati, Structural Variety of Alkali Hydrogen Maleates at High Pressure, Crystal Growth & Design 20, 4375–4386 (2020).
Group(s): Macchi / Project(s): DD4
M. Porer, L. Rettig, E. M. Bothschafter, V. Esposito, R. B. Versteeg, P. H. M. van Loosdrecht, M. Savoini, J. Rittmann, M. Kubli, G. Lantz, O. J. Schumann, A. A. Nugroho, M. Braden, G. Ingold, S. L. Johnson, P. Beaud, U. Staub, Correlations between electronic order and structural distortions and their ultrafast dynamics in the single-layer manganite Pr_0.5Ca_1.5MnO₄, Physical Review B 101, 075119 (2020). [Open Access URL]
Group(s): Staub / Project(s): PP7
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]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
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]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
S. Racioppi, M. Andrzejewski, V. Colombo, A. Sironi, P. Macchi, Different Metallophilic Attitudes Revealed by Compression, Inorganic Chemistry 59, 2223 (2020). [Open Access URL]
Group(s): Macchi / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Aschauer, Marzari / Project(s): DD5, DD3
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]
Dataset on Materials Cloud.
Group(s): Aschauer / Project(s): DD5
V. V. Rybkin, Sampling Potential Energy Surfaces in the Condensed Phase with Many-Body Electronic Structure Methods, Chemistry–A European Journal 26, 362 (2020).
Group(s): Hutter / Project(s): DD4
B. Salzmann, A. Pulkkinen, B. Hildebrand, T. Jaouen, S. N. Zhang, E. Martino, Q. Li, G. Gu, H. Berger, O. V. Yazyev, A. Akrap, C. Monney, Nature of native atomic defects in ZrTe₅ and their impact on the low-energy electronic structure, Physical Review Materials 4, 114201 (2020). [Open Access URL]
Group(s): Yazyev, Akrap / Project(s): DD6
M. Schueler, D. Golez, Y. Murakami, N. Bittner, A. Herrmann, H. Strand, P. Werner, M. Eckstein, NESSi: The Non-Equilibrium Systems Simulation package, Computer Physics Communications 257, 107484 (2020). [Open Access URL]
Group(s): Werner / Project(s): DD5
M. Schueler, U. De Giovannini, H. Huebener, A. Rubio, M. Sentef, T. Devereaux, P. Werner, How Circular Dichroism in time- and angle-resolved photoemission can be used to spectroscopically detect transient topological states in graphene, Physical Review X 10, 041013 (2020). [Open Access URL]
Group(s): Werner / Project(s): DD5
M. Schueler, U. De Giovannini, H. Huebener, A. Rubio, M. Sentef, P. Werner, Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy, Science Advances 6, eaay2730 (2020). [Open Access URL]
Group(s): Werner / Project(s): DD5
M. Schwilk, D. N. Tahchieva, O. A. von lilienfeld, Large yet bounded: Spin gap ranges in carbenes, arXiv:2004.10600 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
M. Simoncelli, N. Marzari, A. Cepellotti, Generalization of Fourier's law into viscous heat equations, Physical Review X 10, 011019 (2020). [Open Access URL]
Group(s): Marzari / Project(s): DD3
G. Smolentsev, C. J. Milne, A. Guda, K. Haldrup, J. Szlachetko, N. Azzaroli, C. Cirelli, G. Knopp, R. Bohinc, S. Menzi, G. Pamfilidis, D. Gashi, M. Beck, A. Mozzanica, D. James, C. Bacellar, G. F. Mancini, A. Tereshchenko, V. Shapovalov, W. M. Kwiatek, J. Czapla-Masztafiak, A. Cannizzo, M. Gazzetto, M. Sander, M. Levantino, V. Kabanova, E. Rychagova, S. Ketkov, M. Olaru, J. Beckmann, M. Vogt, Taking a snapshot of the triplet excited state of an OLED organometallic luminophore using X-rays, Nature Communications 11, 2131 (2020). [Open Access URL]
Group(s): Smolentsev / Project(s): PP7
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]
Dataset on Materials Cloud.
Group(s): Hutter / Project(s): DD4
M. Stricker, W. A. Curtin, Prismatic Slip in Magnesium, The Journal of Physical Chemistry C 124, 27230 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
S. Sudan, A. Gładysiak, B. Valizadeh, J. Lee, K. C. Stylianou, Sustainable Capture of Aromatic Volatile Organic Compounds by a Pyrene-Based Metal-Organic Framework under Humid Conditions, Inorganic Chemistry 59, 9029 (2020).
Group(s): Stylianou / Project(s): DD4
Á. Szabó, C. Klinkert, D. Campi, C. Stieger, N. Marzari, M. Luisier, Ab initio simulation of band-to-band tunneling FETs with single- and few-layer 2-D materials as channels, arXiv:2012.04629 (2020). [Open Access URL]
Group(s): Marzari, Luisier / Project(s): DD3
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]
1st dataset on Materials Cloud.
2nd dataset on Materials Cloud.
Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
F. Thöle, A. Keliri, N. A. Spaldin, Concepts from the linear magnetoelectric effect that might be useful for antiferromagnetic spintronics, Journal of Applied Physics 127, 213905 (2020). [Open Access URL]
Group(s): Spaldin / Project(s): VP1
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]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
G. Tocci, M. Bilichenko, L. Joly, M. Iannuzzi, Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction, Nanoscale 12, 10994 (2020). [Open Access URL]
Group(s): Hutter / Project(s): HP3, DD4
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]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
B. Valizadeh, T. N. Nguyen, S. Kampouri, D. T. Sun, M. D. Mensi, K. Stylianou, B. Smit, W. L. Queen, A novel integrated Cr(vi) adsorption-photoreduction system using MOF@polymer composite beads, Journal of Materials Chemistry A 8, 9629–9637 (2020). [Open Access URL]
Group(s): Smit / Project(s): DD4
L. F. Villalobos, M. T. Vahdat, M. Dakhchoune, Z. Nadizadeh, M. Mensi, E. Oveisi, D. Campi, N. Marzari, K. V. Agrawal, Large-scale synthesis of crystalline g-C₃N₄ nanosheets and high-temperature H₂ sieving from assembled films, Science Advances 6, eaay9851 (2020). [Open Access URL]
Group(s): Marzari / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): DD3, OSP
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]
Dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
G. F. von Rudorff, O. A. von lilienfeld, Solving the inverse materials design problem with alchemical chirality, arXiv:2008.02784 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
G. F. von Rudorff, O. A. von Lilienfeld, Rapid and accurate molecular deprotonation energies from quantum alchemy, Physical Chemistry Chemical Physics 22, 10519–10525 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
J. Westermayr, F. A. Faber, A. S. Christensen, O. A. von Lilienfeld, P. Marquetand, Neural networks and kernel ridge regression for excited states dynamics of CH₂NH₂⁺: From single-state to multi-state representations and multi-property machine learning models, Machine Learning: Science and Technology 1, 025009 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
M. Wieser, S. Parbhoo, A. Wieczorek, V. Roth, Inverse Learning of Symmetries, in Advances in Neural Information Processing Systems 33 pre-proceedings (NeurIPS 2020), H. Larochelle, M. Ranzato, R. Hadsell, M. Balcan, and H. Lin, eds. (Curran Associates, Inc., 2020), Neural Information Processing Systems. [Open Access URL]
Group(s): Roth / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
Y. Xu, J. Zhao, C. Yi, Q. Wang, Q. Yin, Y. Wang, X. Hu, L. Wang, E. Liu, G. Xu, L. Lu, A. A. Soluyanov, H. Lei, Y. Shi, J. Luo, Z. Chen, Electronic correlations and flattened band in magnetic Weyl semimetal candidate Co₃Sn₂S₂, Nature Communications 11, 3985 (2020). [Open Access URL]
Group(s): Soluyanov / Project(s): DD6
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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
B. Yin, W. A. Curtin, Origin of high strength in the CoCrFeNiPd high-entropy alloy, Materials Research Letters 8, 209 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
S. S. Zhang, J. Yin, M. Ikhlas, H. Tien, R. Wang, N. Shumiya, G. Chang, S. S. Tsirkin, Y. Shi, C. Yi, Z. Guguchia, H. Li, W. Wang, T. Chang, Z. Wang, Y. Yang, T. Neupert, S. Nakatsuji, M. Z. Hasan, Many-Body Resonance in a Correlated Topological Kagome Antiferromagnet, Physical Review Letters 125, 046401 (2020). [Open Access URL]
Group(s): Neupert / Project(s): DD6
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]
Dataset on Materials Cloud.
Group(s): Fasel / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
F. Haddadi, Q. Wu, A. J. Kruchkov, O. V. Yazyev, Moiré Flat Bands in Twisted Double Bilayer Graphene, Nano Letters 20, 2410–2415 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
R. Fabregat, A. Fabrizio, B. Meyer, D. Hollas, C. Corminboeuf, Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry, Journal of Chemical Theory and Computation 16, 3084–3094 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3
S. Heinen, M. Schwilk, G. F. von Rudorff, O. A. von Lilienfeld, Machine learning the computational cost of quantum chemistry, Machine Learning: Science and Technology 1, 025002 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
M. Invernizzi, M. Parrinello, Rethinking Metadynamics: from Bias Potentials to Probability Distributions, The Journal of Physical Chemistry Letters 11, 2731 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
A. Scaramucci, H. Shinaoka, M. V. Mostovoy, R. Lin, C. Mudry, M. Müller, Spiral order from orientationally correlated random bonds in classical XY models, Physical Review Research 2, 013273 (2020). [Open Access URL]
Group(s): Kenzelmann, Spaldin / Project(s): VP1, PP7
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
J. A. Finkler, S. Goedecker, Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity, The Journal of Chemical Physics 152, 164106 (2020). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
S. Parchenko, E. Paris, D. McNally, E. Abreu, M. Dantz, E. M. Bothschafter, A. H. Reid, W. F. Schlotter, M. Lin, S. F. Wandel, G. Coslovich, S. Zohar, G. L. Dakovski, J. J. Turner, S. Moeller, Y. Tseng, M. Radovic, C. Saathe, M. Agaaker, J. E. Nordgren, S. L. Johnson, T. Schmitt, U. Staub, Orbital dynamics during an ultrafast insulator to metal transition, Physical Review Research 2, 023110 (2020). [Open Access URL]
Group(s): Schmitt, Staub / Project(s): PP7
D. Polino, E. Grifoni, R. Rousseau, M. Parrinello, How Collective Phenomena Impact CO₂ Reactivity and Speciation in Different Media, The Journal of Physical Chemistry A 124, 3963–3975 (2020). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
B. Hirshberg, M. Invernizzi, M. Parrinello, Path integral molecular dynamics for fermions: alleviating the sign problem with the Bogoliubov inequality, Chemical Physics 152, 171102 (2020). [Open Access URL]
Dataset on GitHub.
Group(s): Parrinello / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Fasel / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
G. F. von Rudorff, O. A. von Lilienfeld, Alchemical perturbation density functional theory, Physical Review Research 2, 023220 (2020). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
D. S. De, B. Schaefer, B. von Issendorff, S. Goedecker, Nonexistence of the decahedral Si₂₀H₂₀ cage: Levinthal's paradox revisited, Physical Review B 101, 214303 (2020). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
G. Fraux, R. Cersonsky, M. Ceriotti, Chemiscope: interactive structure-property explorer for materials and molecules, Journal of Open Source Software 5, 2117 (2020). [Open Access URL]
Dataset on Zenodo.
Group(s): Ceriotti / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Ederer / Project(s): DD5
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
D. Mandelli, B. Hirshberg, M. Parrinello, Metadynamics of Paths, Physical Review Letters 125, 026001 (2020). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
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).
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
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]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
K. Čerņevičs, M. Pizzochero, O. V. Yazyev, Even–odd conductance effect in graphene nanoribbons induced by edge functionalization with aromatic molecules: basis for novel chemosensors, The European Physical Journal Plus 135, 681 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
S. Parbhoo, M. Wieser, V. Roth, F. Doshi-Velez, Transfer Learning from Well-Curated to Less-Resourced Populations with HIV, in Proceedings of the 5th Machine Learning for Healthcare Conference, F. Doshi-Velez, J. Fackler, K. Jung, D. Kale, R. Ranganath, B. Wallace, and J. Wiens, eds. (PMLR, Virtual, 2020), vol. 126 of Proceedings of Machine Learning Research, p. 589. [Open Access URL]
Group(s): Roth / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Marzari, Passerone / Project(s): OSP
M. Zamani, G. Imbalzano, N. Tappy, D. T. L. Alexander, S. Martí-Sánchez, L. Ghisalberti, Q. M. Ramasse, M. Friedl, G. Tütüncüoglu, L. Francaviglia, S. Bienvenue, C. Hébert, J. Arbiol, M. Ceriotti, A. F. i. Morral, 3D Ordering at the Liquid-Solid Polar Interface of Nanowires, Advanced Materials 32, 2001030 (2020). [Open Access URL]
Group(s): Ceriotti / Project(s): DD2
S. Fiore, M. Luisier, Ab initio modeling of thermal transport through van der Waals materials, Physical Review Materials 4, 094005 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Smit, Tavernelli / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
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]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD2
B. Padhi, A. Tiwari, T. Neupert, S. Ryu, Transport across twist angle domains in moiré graphene, Physical Review Research 2, 033458 (2020). [Open Access URL]
Group(s): Neupert / Project(s): DD6
T. E. Pahomi, M. Sigrist, A. A. Soluyanov, Braiding Majorana corner modes in a second-order topological superconductor, Physical Review Research 2, 032068 (2020). [Open Access URL]
Group(s): Soluyanov / Project(s): DD6
I. Ardizzone, M. Zingl, J. Teyssier, H. U. R. Strand, O. Peil, J. Fowlie, A. B. Georgescu, S. Catalano, N. Bachar, A. B. Kuzmenko, M. Gibert, J. Triscone, A. Georges, D. van der Marel, Optical properties of LaNiO₃ films tuned from compressive to tensile strain, Physical Review B 102, 155148 (2020). [Open Access URL]
Dataset on Yareta.
Group(s): Georges / Project(s): VP1
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]
Dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
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]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4, OSP
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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
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]
Dataset on Materials Cloud.
Group(s): Passerone / Project(s): DD3
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]
Dataset on Materials Cloud.
Group(s): Ederer / Project(s): DD5
B. Parsaeifard, D. Tomerini, D. S. De, S. Goedecker, Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression, The Journal of Chemical Physics 153, 214104 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker / Project(s): DD1
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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2