2021

A. Alexandradinata, A. Nelson, A. A. Soluyanov, Teleportation of Berry curvature on the surface of a Hopf insulator, Physical Review B 103, 045107 (2021). [Open Access URL]
Group(s): Soluyanov / Project(s): DD6
C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. D. Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, X. Yang, OPTIMADE, an API for exchanging materials data, Scientific Data 8, 217 (2021). [Open Access URL]
Dataset on Zenodo.
Group(s): Marzari, Pizzi / Project(s): OSP
S. Beck, A. Hampel, O. Parcollet, C. Ederer, A. Georges, Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS, arXiv:2111.10289 (2021). [Open Access URL]
Group(s): Ederer / Project(s): DD5
N. Biniskos, F. J. d. Santos, K. Schmalzl, S. Raymond, M. d. S. Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn₅Si₃, arXiv:2112.03368 (2021). [Open Access URL]
Group(s): Marzari / Project(s): OSP
L. Böselt, M. Thürlemann, S. Riniker, Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems, Journal of Chemical Theory and Computation 17, 2641 (2021). [Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Riniker / Project(s): DD1
A. Bussy, J. Hutter, Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems, Physical Chemistry Chemical Physics 23, 4736–4746 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter / Project(s): DD4
D. Campi, S. Kumari, N. Marzari, Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W₂N₃, Nano Letters 21, 3435–3442 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
C. Oliviero, W. Julia, C. Nicola, L. Ludmila, P. Michele, B. Camila, S. Ilia, K. Franziska, S. Grigory, K. M. V., P. Alfredo, C. Majed, M. G. F., Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, arXiv:2111.02179 (2021).
Dataset on Zenodo.
Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
Q. Chen, Z. Lou, S. Zhang, Y. Zhou, B. Xu, H. Chen, S. Chen, J. Du, H. Wang, J. Yang, Q. Wu, O. V. Yazyev, M. Fang, Extremely large magnetoresistance in the “ordinary” metal ReO₃, Physical Review B 104, 115104 (2021). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
T. Chiarotti, N. Marzari, A. Ferretti, A unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, arXiv:2109.07972 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
M. Cordova, M. Balodis, B. Simões de Almeida, M. Ceriotti, L. Emsley, Bayesian probabilistic assignment of chemical shifts in organic solids, Science Advances 7, eabk2341 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Emsley / Project(s): DD1
D. G. Riccardo, C. Nicola, L. Edward, M. Nicola, Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals, arXiv:2111.09550 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann, Marzari / Project(s): OSP
V. L. Deringer, N. Bernstein, G. Csányi, C. Ben Mahmoud, M. Ceriotti, M. Wilson, D. A. Drabold, S. R. Elliott, Origins of structural and electronic transitions in disordered silicon, Nature 589, 59–64 (2021). [Open Access URL]
Dataset on Zenedo.
Group(s): Ceriotti / Project(s): DD2
E. A. Engel, Identification of synthesisable crystalline phases of water - a prototype for the challenges of computational materials design, CrystEngComm 23, 252–263 (2021). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1
A. Fabrizio, K. R. Briling, C. Corminboeuf, SPA^HM: the Spectrum of Approximated Hamiltonian Matrices representations, arXiv:2110.13037 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
W. Fan, S. Nie, C. Wang, B. Fu, C. Yi, S. Gao, Z. Rao, D. Yan, J. Ma, M. Shi, Y. Huang, Y. Shi, Z. Wang, T. Qian, H. Ding, Discovery of Ĉ₂ rotation anomaly in topological crystalline insulator SrPb, Nature Communications 12, 2052 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Shi / Project(s): DD6
G. Gatti, D. Gosálbez-Martínez, Q. S. Wu, J. Hu, S. N. Zhang, G. Autès, M. Puppin, D. Bugini, H. Berger, L. Moreschini, I. Vobornik, J. Fujii, J. P. Ansermet, O. V. Yazyev, A. Crepaldi, Origin of large magnetoresistance in the topological nonsymmorphic semimetal TaSe₃, Physical Review B 104, 155122 (2021). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
R. Géneaux, I. Timrov, C. J. Kaplan, A. D. Ross, P. M. Kraus, S. R. Leone, Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses, Physical Review Research 3, 033210 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, arXiv:2111.05129 (2021). [Open Access URL]
Group(s): Ceriotti, Marzari, Pizzi / Project(s): DD1, OSP
F. Giustino, J. H. Lee, F. Trier, M. Bibes, S. M. Winter, R. Valentí, Y. Son, L. Taillefer, C. Heil, A. I. Figueroa, B. Plaçais, Q. Wu, O. V. Yazyev, E. P. A. M. Bakkers, J. Nygård, P. Forn-Díaz, S. D. Franceschi, J. W. McIver, L. E. F. F. Torres, T. Low, A. Kumar, R. Galceran, S. O. Valenzuela, M. V. Costache, A. Manchon, E. Kim, G. R. Schleder, A. Fazzio, S. Roche, The 2020 Quantum Materials Roadmap, JPhys Materials 3, 042006 (2021). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
A. Grisafi, J. Nigam, M. Ceriotti, Multi-scale approach for the prediction of atomic scale properties, Chemical Science 12, 2078–2090 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
C. Guo, A. Alexandradinata, C. Putzke, A. Estry, T. Tu, N. Kumar, F. Fan, S. Zhang, Q. Wu, O. V. Yazyev, K. R. Shirer, M. D. Bachmann, H. Peng, E. D. Bauer, F. Ronning, Y. Sun, C. Shekhar, C. Felser, P. J. W. Moll, Temperature dependence of quantum oscillations from non-parabolic dispersions, Nature Communications 12, 6213 (2021). [Open Access URL]
Dataset on Zenodo.
Group(s): Yazyev / Project(s): DD6
S. Heinen, G. F. von Rudorff, O. A. von Lilienfeld, Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space, The Journal of Chemical Physics 155, 064105 (2021). [Open Access URL]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
Y. Hu, W. A. Curtin, Modeling peak-aged precipitate strengthening in Al–Mg–Si alloys, Journal of the Mechanics and Physics of Solids 151, 104378 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi, Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD3, DD4, OSP
L. Indrizzi, N. Ohannessian, D. Pergolesi, T. Lippert, E. Gilardi, Pulsed Laser Deposition as a Tool for the Development of All Solid-State Microbatteries, Helvetica Chimica Acta 104, e2000203 (2021). [Open Access URL]
Group(s): Pergolesi / Project(s): INC1
K. M. Jablonka, M. ë. Zasso, L. Patiny, N. Marzari, G. Pizzi, B. Smit, A. V. Yakutovich, Connecting lab experiments with computer experiments: Making “routine” simulations routine, ChemRxiv. Preprint. (2021). [Open Access URL]
Group(s): Marzari, Pizzi, Smit / Project(s): DD4, OSP
K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B. Smit, A data-driven perspective on the colours of metal-organic frameworks, Chemical Science 12, 3587–3598 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
K. M. Jablonka, D. Ongari, S. M. Moosavi, B. Smit, Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks, Nature Chemistry 13, 771 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
K. M. Jablonka, G. M. Jothiappan, S. Wang, B. Smit, B. Yoo, Bias free multiobjective active learning for materials design and discovery, Nature Communications 12, 2312 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
A. C. P. Jain, D. Marchand, A. Glensk, M. Ceriotti, W. A. Curtin, Machine learning for metallurgy III: A neural network potential for Al-Mg-Si, Physical Review Materials 5, 053805 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Curtin / Project(s): DD2
V. Kapil, E. A. Engel, A complete description of thermodynamic stabilities of molecular crystals, arXiv:2102.13598 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
B. Kim, E. Fabbri, M. Borlaf, D. F. Abbott, I. E. Castelli, M. Nachtegaal, T. Graule, T. J. Schmidt, Oxygen evolution reaction activity and underlying mechanism of perovskite electrocatalysts at different pH, Materials Advances 2, 345–355 (2021). [Open Access URL]
Group(s): Fabbri, Schmidt / Project(s): PP7
F. P. Kinik, A. Ortega-Guerrero, D. Ongari, C. P. Ireland, B. Smit, Pyrene-based metal organic frameworks: from synthesis to applications, Chemical Society Reviews 50, 3143–3177 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
T. W. Ko, J. A. Finkler, S. Goedecker, J. Behler, A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer, Nature Communications 12, 398 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker / Project(s): DD1
R. Kobayashi, T. P. M. Goumans, N. O. Carstensen, T. M. Soini, N. Marzari, I. Timrov, S. Poncé, E. B. Linscott, C. J. Sewell, G. Pizzi, F. Ramirez, M. Bercx, S. P. Huber, C. S. Adorf, L. Talirz, Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance, Journal of Chemical Education 98, 3163–3171 (2021). [Open Access URL]
Group(s): Marzari, Pizzi / Project(s): DD4, OSP
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, A microscopic picture of paraelectric perovskites from structural prototypes, arXiv:2107.04628 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): OSP
F. Libbi, P. M. M. C. d. Melo, Z. Zanolli, M. Verstraete, N. Marzari, Phonon-assisted luminescence in qubits from many-body perturbation theory, arXiv:2111.03518 (2021). [Open Access URL]
Group(s): Marzari / Project(s): DD3
F. Libbi, N. Bonini, N. Marzari, Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride, 2D Materials 8, 015026 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
J. Linke, T. Rohrbach, M. Ranocchiari, T. J. Schmidt, E. Fabbri, Enlightening the journey of metal-organic framework (derived) catalysts during the oxygen evolution reaction in alkaline media via operando X-ray absorption spectroscopy, Current Opinion in Electrochemistry 30, 100845 (2021). [Open Access URL]
Group(s): Fabbri, Ranocchiari / Project(s): DD4
J. Ma, Q. Wu, M. Song, S. Zhang, E. B. Guedes, S. A. Ekahana, M. Krivenkov, M. Y. Yao, S. Gao, W. Fan, T. Qian, H. Ding, N. C. Plumb, M. Radovic, J. H. Dil, Y. Xiong, K. Manna, C. Felser, O. V. Yazyev, M. Shi, Observation of a singular Weyl point surrounded by charged nodal walls in PtGa, Nature Communications 12, 3994 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Shi, Yazyev / Project(s): DD6
R. Mahajan, I. Timrov, N. Marzari, A. Kashyap, Importance of intersite Hubbard interactions in β-MnO₂: A first-principles DFT+U+V study, Physical Review Materials 5, 104402 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
S. Majumdar, S. M. Moosavi, K. M. Jablonka, D. Ongari, B. Smit, Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening, ACS Applied Materials & Interfaces 13, 61004 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
E. Martino, C. Putzke, M. König, P. J. W. Moll, H. Berger, D. LeBoeuf, M. Leroux, C. Proust, A. Akrap, H. Kirmse, C. Koch, S. Zhang, Q. Wu, O. V. Yazyev, L. Forró, K. Semeniuk, Unidirectional Kondo scattering in layered NbS₂, npj 2D Materials and Applications 5, 86 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Akrap, Yazyev / Project(s): DD6
N. Marzari, A. Ferretti, C. Wolverton, Electronic-structure methods for materials design, Nature Materials 20, 736–749 (2021). [Open Access URL]
Group(s): Marzari / Project(s): DD3
L. M. Mateo, Q. Sun, K. Eimre, C. A. Pignedoli, T. Torres, R. Fasel, G. Bottari, On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments, Chemical Science 12, 247–252 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
G. Materzanini, L. Kahle, A. Marcolongo, N. Marzari, High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases, Physical Review Materials 5, 035408 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino, Marzari / Project(s): INC1
V. F. Michel, T. Esswein, N. A. Spaldin, Interplay between ferroelectricity and metallicity in BaTiO₃, Journal of Materials Chemistry C 9, 8640–8649 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Spaldin / Project(s): DD5
S. Mishra, K. Xu, K. Eimre, H. Komber, J. Ma, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, Synthesis and characterization of [7]triangulene, Nanoscale 13, 1624–1628 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
B. Parsaeifard, S. Goedecker, Hyper-surfaces of quasi constant SOAP and ACSF fingerprints, arXiv:2102.06915 (2021). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
B. Parsaeifard, D. S. De, J. A. Finkler, S. Goedecker, Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System, Condensed Matter 6, 9 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker / Project(s): DD1
B. Parsaeifard, D. S. De, A. S. Christensen, F. A. Faber, E. Kocer, S. De, J. Behler, O. A. von Lilienfeld, S. Goedecker, An assessment of the structural resolution of various fingerprints commonly used in machine learning, Machine Learning: Science and Technology 2, 015018 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker, von Lilienfeld / Project(s): DD1, INC2
F. Petocchi, V. Christiansson, P. Werner, Fully ab initio electronic structure of Ca₂RuO₄, Physical Review B 104, 195146 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Werner / Project(s): DD5
G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, M. Gibertini, Shear and Breathing Modes of Layered Materials, ACS Nano 15, 12509–12534 (2021). [Open Access URL]
Tool on Materials Cloud.
Code on GitHub.
Group(s): Marzari, Pizzi / Project(s): DD3, OSP
M. Pizzochero, K. Čerņevičs, G. Borin Barin, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev, Quantum Electronic Transport Across `Bite' Defects in Graphene Nanoribbons, 2D Materials 8, 035025 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Yazyev / Project(s): DD3, DD6
M. Pizzochero, G. B. Barin, K. Čerņevičs, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev, Edge Disorder in Bottom-Up Zigzag Graphene Nanoribbons: Implications for Magnetism and Quantum Electronic Transport, The Journal of Physical Chemistry Letters 12, 4692–4696 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Yazyev / Project(s): DD3, DD6
S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, F. Giustino, First-principles predictions of Hall and drift mobilities in semiconductors, Physical Review Research 3, 043022 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
C. Ricca, D. Berkowitz, U. Aschauer, Ferroelectricity promoted by cation/anion divacancies in SrMnO₃, Journal of Materials Chemistry C 9, 13321–13330 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Aschauer / Project(s): DD5
C. Ricca, L. Grad, M. Hengsberger, J. Osterwalder, U. Aschauer, Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu₂O, Physical Review Research 3, 043219 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Aschauer / Project(s): DD5
V. Rizzi, L. Bonati, N. Ansari, M. Parrinello, The role of water in host-guest interaction, Nature Communications 12, 93 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C. R. C. Rêgo, W. Wenzel, Workflow Engineering in Materials Design within the BATTERY 2030+Project, Advanced Energy Materials 2102638 (2021). [Open Access URL]
Group(s): Laino, Marzari, Pizzi / Project(s): INC1, OSP
L. Sévery, J. Szczerbiński, M. Taskin, I. Tuncay, F. Brandalise Nunes, C. Cignarella, G. Tocci, O. Blacque, J. Osterwalder, R. Zenobi, M. Iannuzzi, S. D. Tilley, Immobilization of molecular catalysts on electrode surfaces using host-guest interactions, Nature Chemistry 13, 523–529 (2021). [Open Access URL]
Dataset on DataDryad.
Group(s): Hutter / Project(s): DD4
P. P. Shinde, J. Liu, T. Dienel, O. Gröning, T. Dumslaff, M. Mühlinghaus, A. Narita, K. Müllen, C. A. Pignedoli, R. Fasel, P. Ruffieux, D. Passerone, Graphene nanoribbons with mixed cove-cape-zigzag edge structure, Carbon 175, 50–59 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
M. Simoncelli, N. Marzari, F. Mauri, Wigner formulation of thermal transport in solids, arXiv:2112.06897 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
T. Sohier, M. Gibertini, N. Marzari, Profiling novel high-conductivity 2D semiconductors, 2D Materials 8, 015025 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
L. Talirz, L. M. Ghiringhelli, B. Smit, Trends in Atomistic Simulation Software Usage [Article v1.0], Living Journal of Computational Molecular Science 3, 1483 (2021). [Open Access URL]
Dataset on GitHub.
Group(s): Marzari, Pizzi, Smit / Project(s): DD4, OSP
N. V. Tepliakov, Q. Wu, O. V. Yazyev, Crystal Field Effect and Electric Field Screening in Multilayer Graphene with and without Twist, Nano Letters 21, 4636–4642 (2021). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
M. Thürlemann, L. Böselt, S. Riniker, Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks, arXiv:2110.05417 (2021). [Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Riniker / Project(s): DD1
I. Timrov, N. Marzari, M. Cococcioni, Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, Physical Review B 103, 045141 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
S. S. Tsirkin, High performance Wannier interpolation of Berry curvature and related quantities: WannierBerri code, npj Computational Materials 7, 33 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Neupert / Project(s): DD6
M. Uhrin, S. P. Huber, J. Yu, N. Marzari, G. Pizzi, Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021). [Open Access URL]
Group(s): Marzari, Pizzi / Project(s): OSP
J. I. Urgel, J. Bock, M. D. Giovannantonio, P. Ruffieux, C. A. Pignedoli, M. Kivala, R. Fasel, On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenzenoid moieties, RSC Advances 11, 23437–23441 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
Y. Wang, T. Sohier, K. Watanabe, T. Taniguchi, M. J. Verstraete, E. Tutuc, Electron mobility in monolayer WS₂ encapsulated in hexagonal boron-nitride, Applied Physics Letters 118, 102105 (2021). [Open Access URL]
Group(s): Marzari / Project(s): DD3
Q. Wu, J. Liu, Y. Guan, O. V. Yazyev, Landau Levels as a Probe for Band Topology in Graphene Moiré Superlattices, Physical Review Letters 126, 056401 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
Y. Xiong, Q. T. Campbell, J. Fanghanel, C. K. Badding, H. Wang, N. E. Kirchner-Hall, M. J. Theibault, I. Timrov, J. S. Mondschein, K. Seth, R. Katz, A. M. Villarino, B. Pamuk, M. E. Penrod, M. M. Khan, T. Rivera, N. C. Smith, X. Quintana, P. Orbe, C. J. Fennie, S. Asem-Hiablie, J. L. Young, T. G. Deutsch, M. Cococcioni, V. Gopalan, H. D. Abruña, R. E. Schaak, I. Dabo, Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, Energy & Environmental Science 14, 2335–2348 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
A. V. Yakutovich, O. S. Kristjan Eimre, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Computational Materials Science 188, 110165 (2021). [Open Access URL]
Dataset on GitHub.
Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD4, OSP
M. Yang, L. Bonati, D. Polino, M. Parrinello, Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water, Catalysis Today (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
R. Zhang, A. Marrazzo, M. J. Verstraete, N. Marzari, T. D. P. Sohier, Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO, Nano Letters 21, 7631–7636 (2021). [Open Access URL]
Group(s): Marzari / Project(s): DD3
M. Burian, M. Porer, J. R. L. Mardegan, V. Esposito, S. Parchenko, B. Burganov, N. Gurung, M. Ramakrishnan, V. Scagnoli, H. Ueda, S. Francoual, F. Fabrizi, Y. Tanaka, T. Togashi, Y. Kubota, M. Yabashi, K. Rossnagel, S. L. Johnson, U. Staub, Structural involvement in the melting of the charge density wave in 1T-TiSe₂, Physical Review Research 3, 013128 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Staub / Project(s): PP7, DD5
R. Gaina, C. W. Nicholson, M. Rumo, S. Sarkar, J. Khmaladze, E. Paris, Y. Tseng, W. Zhang, T. C. Asmara, D. McNally, C. Piamonteze, E. Weschke, T. Schmitt, C. Monney, C. Bernhard, Long-ranged Cu-based order with d_z² orbital character at a YBa₂Cu₃O₇/manganite interface, npj Quantum Materials 6, 12 (2021). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
M. Gibertini, Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides, Journal of Physics D: Applied Physics 54, 064002 (2021). [Open Access URL]
Group(s): Marzari / Project(s): DD3
G. Imbalzano, Y. Zhuang, V. Kapil, K. Rossi, E. A. Engel, F. Grasselli, M. Ceriotti, Uncertainty estimation for molecular dynamics and sampling, The Journal of Chemical Physics 154, 074102 (2021). [Open Access URL]
Group(s): Ceriotti / Project(s): DD2
J. Lan, V. Kapil, P. Gasparotto, M. Ceriotti, M. Iannuzzi, V. V. Rybkin, Simulating the ghost: quantum dynamics of the solvated electron, Nature Communications 12, 766 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Hutter / Project(s): DD1, DD4
Y. Song, W. Wang, E. Paris, X. Lu, J. Pelliciari, Y. Tseng, Y. Huang, D. McNally, M. Dantz, C. Cao, R. Yu, R. J. Birgeneau, T. Schmitt, P. Dai, Spin dynamics in NaFeAs and NaFe_0.53Cu_0.47As probed by resonant inelastic x-ray scattering, Physical Review B 103, 075112 (2021). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
Y. Xu, L. Das, J. Z. Ma, C. J. Yi, S. M. Nie, Y. G. Shi, A. Tiwari, S. S. Tsirkin, T. Neupert, M. Medarde, M. Shi, J. Chang, T. Shang, Unconventional Transverse Transport above and below the Magnetic Transition Temperature in Weyl Semimetal EuCd₂As₂, Physical Review Letters 126, 076602 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Medarde, Neupert, Shi / Project(s): DD6
G. Gatti, D. Gosálbez-Martínez, S. Roth, M. Fanciulli, M. Zacchigna, M. Kalläne, K. Rossnagel, C. Jozwiak, A. Bostwick, E. Rotenberg, A. Magrez, H. Berger, I. Vobornik, J. Fujii, O. V. Yazyev, M. Grioni, A. Crepaldi, Hidden bulk and surface effects in the spin polarization of the nodal-line semimetal ZrSiTe, Communications on Physics 4, 54 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
N. E. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, I. Dabo, Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps, Applied Sciences 11, 2395 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
C. Klinkert, S. Fiore, J. Backman, Y. Lee, M. Luisier, Impact of Orientation Misalignments on Black Phosphorus Ultrascaled Field-Effect Transistors, IEEE Electron Device Letters 42, 434–437 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): DD3
P. M. Lenggenhager, X. Liu, S. S. Tsirkin, T. Neupert, T. Bzdušek, From triple-point materials to multiband nodal links, Physical Review B 103, L121101 (2021). [Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Neupert / Project(s): DD6
F. Musil, M. Veit, A. Goscinski, G. Fraux, M. J. Willatt, M. Stricker, T. Junge, M. Ceriotti, Efficient implementation of atom-density representations, The Journal of Chemical Physics 154, 114109 (2021).
Group(s): Ceriotti, Curtin / Project(s): DD2
J. Wilhelm, P. Seewald, D. Golze, Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets, Journal of Chemical Theory and Computation 17, 1662–1677 (2021). [Open Access URL]
Group(s): Hutter / Project(s): DD4
P. Ahlawat, A. Hinderhofer, E. A. Alharbi, H. Lu, A. Ummadisingu, H. Niu, M. Invernizzi, S. M. Zakeeruddin, M. I. Dar, F. Schreiber, A. Hagfeldt, M. Grätzel, U. Rothlisberger, M. Parrinello, A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure alpha-FAPbI(3), Science Advances 7, eabe3326 (2021). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
J. Gao, Q. Wu, C. Persson, Z. Wang, Irvsp: To obtain irreducible representations of electronic states in the VASP, Computer Physics Communications 261, 107760 (2021). [Open Access URL]
Dataset on Mendeley.
Group(s): Yazyev / Project(s): DD6
A. Goscinski, G. Fraux, G. Imbalzano, M. Ceriotti, The role of feature space in atomistic learning, Machine Learning: Science and Technology 2, 025028 (2021).
Dataset on GitHub.
Group(s): Ceriotti / Project(s): DD1
N. Lopanitsyna, C. B. Mahmoud, M. Ceriotti, Finite-temperature materials modeling from the quantum nuclei to the hot electron regime, Physical Review Materials 5, 043802 (2021).
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD2
L. Rademaker, M. Gibertini, Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite, Physical Review Materials 5, 044201 (2021). [Open Access URL]
Group(s): Marzari / Project(s): DD3
J. Souto-Casares, N. A. Spaldin, C. Ederer, Oxygen vacancies in strontium titanate: A DFT+DMFT study, Physical Review Research 3, 023027 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ederer, Spaldin / Project(s): DD5
H. Ueda, M. Porer, J. R. L. Mardegan, S. Parchenko, N. Gurung, F. Fabrizi, M. Ramakrishnan, L. Boie, M. J. Neugebauer, B. Burganov, M. Burian, S. L. Johnson, K. Rossnagel, U. Staub, Correlation between electronic and structural orders in 1T-TiSe₂, Physical Review Research 3, L022003 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Staub / Project(s): PP7, DD5
J. Weinreich, N. J. Browning, O. A. von Lilienfeld, Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation, The Journal of Chemical Physics 154, 134113 (2021). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
X. Xu, M. D. Giovannantonio, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, R. Fasel, A. Narita, On-surface activation of benzylic C-H bonds for the synthesis of pentagon-fused graphene nanoribbons, Nano Research 14, 4754–4759 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
F. Giberti, G. A. Tribello, M. Ceriotti, Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps, Journal of Chemical Theory and Computation 17, 3292–3308 (2021).
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD2
S. Mishra, X. Yao, Q. Chen, K. Eimre, O. Gröning, R. Ortiz, M. D. Giovannantonio, J. C. Sancho-García, J. Fernández-Rossier, C. A. Pignedoli, K. Müllen, P. Ruffieux, A. Narita, R. Fasel, Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery, Nature Chemistry 13, 581–586 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
A. Nelson, T. Neupert, T. Bzdušek, A. Alexandradinata, Multicellularity of Delicate Topological Insulators, Physical Review Letters 126, 216404 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Neupert / Project(s): DD6
G. F. von Rudorff, O. A. von Lilienfeld, Simplifying inverse materials design problems for fixed lattices with alchemical chirality, Science Advances 7, eabf1173 (2021). [Open Access URL]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
Y. S. Al-Hamdani, P. R. Nagy, A. Zen, D. Barton, M. Kállay, J. G. Brandenburg, A. Tkatchenko, Interactions between large molecules pose a puzzle for reference quantum mechanical methods, Nature Communications 12, 3927 (2021). [Open Access URL]
Group(s): Hutter / Project(s): DD4
G. Buchs, M. Marganska, J. W. González, K. Eimre, C. A. Pignedoli, D. Passerone, A. Ayuela, O. Gröning, D. Bercioux, Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection, Applied Physics Reviews 8, 021406 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
O. Cannelli, N. Colonna, M. Puppin, T. C. Rossi, D. Kinschel, L. M. D. Leroy, J. Löffler, J. M. Budarz, A. M. March, G. Doumy, A. A. Haddad, M. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S. C. Boehme, M. V. Kovalenko, M. Chergui, G. F. Mancini, Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals, Journal of the American Chemical Society 143, 9048–9059 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann / Project(s): OSP
J. M. d. Almeida, N. L. Nguyen, N. Colonna, W. Chen, C. R. Miranda, A. Pasquarello, N. Marzari, Electronic Structure of Water from Koopmans-Compliant Functionals, Journal of Chemical Theory and Computation 17, 3923–3930 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pasquarello / Project(s): DD4, OSP
G. Imbalzano, M. Ceriotti, Modeling the Ga/As binary system across temperatures and compositions from first principles, Physical Review Materials 5, 063804 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD2
V. Savchenko, V. Ekholm, I. E. Brumboiu, P. Norman, A. Pietzsch, A. Föhlisch, J. Rubensson, J. Gråsjö, O. Björneholm, C. Såthe, M. Dong, T. Schmitt, D. McNally, X. Lu, P. Krasnov, S. P. Polyutov, F. Gel'mukhanov, M. Odelius, V. Kimberg, Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering, The Journal of Chemical Physics 154, 214304 (2021). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
E. Tapavicza, G. F. von Rudorff, D. O. D. Haan, M. Contin, C. George, M. Riva, O. A. von Lilienfeld, Elucidating an Atmospheric Brown Carbon Species—Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning, Environmental Science & Technology 55, 8447–8457 (2021). [Open Access URL]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
S. Vela, A. Fabrizio, K. R. Briling, C. Corminboeuf, Learning the Exciton Properties of Azo-dyes, The Journal of Physical Chemistry Letters 12, 5957–5962 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
I. Ardizzone, J. Teyssier, I. Crassee, A. B. Kuzmenko, D. G. Mazzone, D. J. Gawryluk, M. Medarde, D. van der Marel, Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals, Physical Review Research 3, 033007 (2021). [Open Access URL]
Dataset on Yareta.
Group(s): Medarde / Project(s): DD5
D. Bakowies, O. A. von Lilienfeld, Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F), Journal of Chemical Theory and Computation 17, 4872–4890 (2021). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
L. Bonati, Training collective variables for enhanced sampling via neural networks based discriminant analysis, Nuovo Cimento C 44, 125 (2021). [Open Access URL]
Dataset on PLUMED-NEST repository.
Group(s): Parrinello / Project(s): DD1
H. M. Bretscher, P. Andrich, Y. Murakami, D. Golež, B. Remez, P. Telang, A. Singh, L. Harnagea, N. R. Cooper, A. J. Millis, P. Werner, A. K. Sood, A. Rao, Imaging the coherent propagation of collective modes in the excitonic insulator Ta₂NiSe₅ at room temperature, Science Advances 7, eabd6147 (2021). [Open Access URL]
Dataset on Apollo.
Group(s): Werner / Project(s): DD5
K. R. Briling, A. Fabrizio, C. Corminboeuf, Impact of quantum-chemical metrics on the machine learning prediction of electron density, The Journal of Chemical Physics 155, 024107 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
A. Bussy, J. Hutter, First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states, The Journal of Chemical Physics 155, 034108 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter / Project(s): DD4
M. Invernizzi, OPES: On-the-fly Probability Enhanced Sampling method, Nuovo Cimento C 44, 112 (2021). [Open Access URL]
Dataset on PLUMED-NEST repository.
Group(s): Parrinello / Project(s): DD1
Y. M. Klein, M. Kozłowski, A. Linden, P. Lacorre, M. Medarde, D. J. Gawryluk, RENiO₃ Single Crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) Grown from Molten Salts under 2000 bar of Oxygen Gas Pressure, Crystal Growth & Design 21, 4230–4241 (2021). [Open Access URL]
1st dataset on CCDC / 2nd dataset on CCDC / 3rd dataset on CCDC / 4th dataset on CCDC / 5th dataset on CCDC.
Group(s): Medarde / Project(s): DD5
D. Lemm, G. F. von Rudorff, O. A. von Lilienfeld, Machine learning based energy-free structure predictions of molecules, transition states, and solids, Nature Communications 12, 4468 (2021). [Open Access URL]
1st dataset on FigShare.
2nd dataset on Materials Cloud.
3rd dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
F. Musil, A. Grisafi, A. P. Bartók, C. Ortner, G. Csányi, M. Ceriotti, Physics-Inspired Structural Representations for Molecules and Materials, Chemical Reviews 121, 9759–9815 (2021).
Group(s): Ceriotti / Project(s): DD1
A. Skurativska, S. S. Tsirkin, F. D. Natterer, T. Neupert, M. H. Fischer, Flat bands with fragile topology through superlattice engineering on single-layer graphene, Physical Review Research 3, L032003 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Neupert / Project(s): DD6
V. L. Deringer, A. P. Bartók, N. Bernstein, D. M. Wilkins, M. Ceriotti, G. Csányi, Gaussian Process Regression for Materials and Molecules, Chemical Reviews 121, 10073–10141 (2021).
Group(s): Ceriotti / Project(s): DD2
E. A. Engel, V. Kapil, M. Ceriotti, Importance of Nuclear Quantum Effects for NMR Crystallography, The Journal of Physical Chemistry Letters 12, 7701–7707 (2021).
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
B. Huang, O. A. von Lilienfeld, Ab Initio Machine Learning in Chemical Compound Space, Chemical Reviews 121, 10001–10036 (2021). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
X. Liang, A. Matyushov, P. Hayes, V. Schell, C. Dong, H. Chen, Y. He, A. Will-Cole, E. Quandt, P. Martins, J. McCord, M. Medarde, S. Lanceros-Méndez, S. van Dijken, N. X. Sun, J. Sort, Roadmap on Magnetoelectric Materials and Devices, IEEE Transactions on Magnetics 57, 400157 (2021). [Open Access URL]
Group(s): Medarde / Project(s): DD5
D. Mandelli, M. Parrinello, A modified nudged elastic band algorithm with adaptive spring lengths, The Journal of Chemical Physics 155, 074103 (2021). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
E. Turco, S. Mishra, J. Melidonie, K. Eimre, S. Obermann, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, On-Surface Synthesis and Characterization of Super-nonazethrene, The Journal of Physical Chemistry Letters 12, 8314–8319 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
M. T. Vahdat, D. Campi, N. Colonna, N. Marzari, K. V. Agrawal, Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation, The Journal of Physical Chemistry C 125, 18896 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann, Marzari / Project(s): DD3, OSP
M. Yang, T. Karmakar, M. Parrinello, Liquid-Liquid Critical Point in Phosphorus, Physical Review Letters 127, 080603 (2021). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
A. Goscinski, F. Musil, S. Pozdnyakov, J. Nigam, M. Ceriotti, Optimal radial basis for density-based atomic representations, The Journal of Chemical Physics 155, 104106 (2021).
Group(s): Ceriotti / Project(s): DD1
J. R. L. Mardegan, S. Zerdane, G. Mancini, V. Esposito, J. R. Rouxel, R. Mankowsky, C. Svetina, N. Gurung, S. Parchenko, M. Porer, B. Burganov, Y. Deng, P. Beaud, G. Ingold, B. Pedrini, C. Arrell, C. Erny, A. Dax, H. Lemke, M. Decker, N. Ortiz, C. Milne, G. Smolentsev, L. Maurel, S. L. Johnson, A. Mitsuda, H. Wada, Y. Yokoyama, H. Wadati, U. Staub, Ultrafast electron localization in the EuNi₂(Si_0.21Ge_0.79)₂ correlated metal, Physical Review Research 3, 033211 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Staub / Project(s): DD5
C. Ricca, U. Aschauer, Interplay between polarization, strain, and defect pairs in Fe-doped SrMnO_3-δ, Physical Review Research 3, 033237 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Aschauer / Project(s): DD5
J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi, Ab Initio Electron-Phonon Interactions in Correlated Electron Systems, Physical Review Letters 127, 126404 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
T. Karmakar, M. Invernizzi, V. Rizzi, M. Parrinello, Collective variables for the study of crystallisation, Molecular Physics 119, e1893848 (2021). [Open Access URL]
Dataset on PLUMED-NEST repository.
Group(s): Parrinello / Project(s): DD1
M. E. Merkel, C. Ederer, Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to d⁴ perovskites, Physical Review B 104, 165135 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ederer / Project(s): DD5
S. Mishra, G. Catarina, F. Wu, R. Ortiz, D. Jacob, K. Eimre, J. Ma, C. A. Pignedoli, X. Feng, P. Ruffieux, J. Fernández-Rossier, R. Fasel, Observation of fractional edge excitations in nanographene spin chains, Nature 598, 287–292 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
S. N. Pozdnyakov, L. Zhang, C. Ortner, G. Csányi, M. Ceriotti, Local invertibility and sensitivity of atomic structure-feature mappings, Open Research Europe 1, 126 (2021).
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
M. Samarin, V. Nesterov, M. Wieser, A. Wieczorek, S. Parbhoo, and V. Roth, Learning Conditional Invariance through Cycle Consistency, in 43rd German Conference on Pattern Recognition (GCPR 2021), Lecture Notes in Computer Science (C. Bauckhage, J. Gall, and A. Schwing, eds., Springer International Publishing, Cham, 2021). [Open Access URL]
Dataset on GitHub.
Group(s): Roth / Project(s): INC2
S. Stolz, M. Danese, M. D. Giovannantonio, J. I. Urgel, Q. Sun, A. Kinikar, M. Bommert, S. Mishra, H. Brune, O. Gröning, D. Passerone, R. Widmer, Asymmetric Elimination Reaction on Chiral Metal Surfaces, Advanced Materials 34, 2104481 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3