2022

M. Balodis, M. Cordova, A. Hofstetter, G. M. Day, L. Emsley, De Novo Crystal Structure Determination from Machine Learned Chemical Shifts, Journal of the American Chemical Society 144, 7215 (2022). [Open Access URL]
Group(s): Emsley / Project(s): DD1
S. Barison, F. Vicentini, I. Cirac, G. Carleo, Variational dynamics as a ground-state problem on a quantum computer, Physical Review Research 4, 043161 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Carleo / Project(s): QS
S. Beck, A. Hampel, O. Parcollet, C. Ederer, A. Georges, Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier 90 and TRIQS, Journal of Physics: Condensed Matter 34, 235601 (2022). [Open Access URL]
1st dataset on GitHub.
2nd dataset on GitHub.
Group(s): Ederer / Project(s): DD5
J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé, Phonon self-energy corrections: To screen, or not to screen, arXiv:2212.11806 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3
L. Binci, M. Kotiuga, I. Timrov, N. Marzari, Hybridization driving distortions and multiferroicity in rare-earth nickelates, arXiv:2212.12529 (2022). [Open Access URL]
Group(s): Marzari / Project(s): OSP
N. Biniskos, F. J. dos Santos, K. Schmalzl, S. Raymond, M. dos Santos Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn_5Si_3, Physical Review B 105, 104404 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP, P4
J. Björk, C. Sánchez-Sánchez, Q. Chen, C. A. Pignedoli, J. Rosen, P. Ruffieux, X. Feng, A. Narita, K. Müllen, R. Fasel, The Role of Metal Adatoms in a Surface-Assisted Cyclodehydrogenation Reaction on a Gold Surface, Angewandte Chemie International Edition 61, e202212354 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Pignedoli / Project(s): DD3
N. J. Browning, F. A. Faber, O. A. von Lilienfeld, GPU-accelerated approximate kernel method for quantum machine learning, The Journal of Chemical Physics 157, 214801 (2022). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
G. Caldarelli, M. Simoncelli, N. Marzari, F. Mauri, L. Benfatto, Many-body Green's function approach to lattice thermal transport, Physical Review B 106, 024312 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3
D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Novel materials in the Materials Cloud 2D database, arXiv:2210.11301 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4, DD3
O. Cannelli, J. Wiktor, N. Colonna, L. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini, Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, The Journal of Physical Chemistry Letters 13, 3382 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
J. Cao, S. Fiore, C. Klinkert, N. Vetsch, M. Luisier, Light-matter interactions in van der Waals photodiodes from first principles, Physical Review B 106, 035306 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): ASM
J. Cao, G. Gandus, T. Agarwal, M. Luisier, Y. Lee, Dynamics of van der Waals charge qubit in two-dimensional bilayer materials: Ab initio quantum transport and qubit measurement, Physical Review Research 4, 043073 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): ASM
A. Carta, C. Ederer, Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO_3 from first-principles calculations, Physical Review Materials 6, 075004 (2022). [Open Access URL]
Group(s): Ederer / Project(s): DD5
M. Ceriotti, Beyond Potentials: Integrated Machine Learning Models for Materials, MRS Bulletin 47 (2022). [Open Access URL]
Group(s): Ceriotti / Project(s): P2
R. K. Cersonsky, M. Pakhnova, E. A. Engel, M. Ceriotti, A data-driven interpretation of the stability of organic molecular crystals, Chemical Science (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
J. Chen, F. Petocchi, P. Werner, Causal versus local GW+ EDMFT scheme and application to the triangular-lattice extended Hubbard model, Physical Review B 105, 085102 (2022). [Open Access URL]
Group(s): Werner / Project(s): ASM
T. Chiarotti, N. Marzari, A. Ferretti, Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, Physical Review Research 4, 013242 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
V. Christiansson, F. Petocchi, P. Werner, Superconductivity in black phosphorus and the role of dynamical screening, Physical Review B 105, 174513 (2022). [Open Access URL]
Group(s): Werner / Project(s): ASM
N. Colonna, R. D. Gennaro, E. Linscott, N. Marzari, Koopmans Spectral Functionals in Periodic Boundary Conditions, Journal of Chemical Theory and Computation 18, 5435–5448 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
M. Cordova, E. A. Engel, A. Stefaniuk, F. Paruzzo, A. Hofstetter, M. Ceriotti, L. Emsley, A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids, The Journal of Physical Chemistry C 126, 16710–16720 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Emsley / Project(s): DD1
A. Crepaldi, M. Puppin, D. Gosálbez-Martínez, L. Moreschini, F. Cilento, H. Berger, O. V. Yazyev, M. Chergui, M. Grioni, Optically induced changes in the band structure of the Weyl charge-density-wave compound (TaSe_4)_2I, JPhys Materials 5, 044006 (2022). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
A. Davydov, K. Choo, M. H. Fischer, T. Neupert, Construction of low-energy symmetric Hamiltonians and Hubbard parameters for twisted multilayer systems using ab initio input, Physical Review B 105, 165153 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Neupert / Project(s): DD6
G. De Luca, J. Spring, M. Kaviani, S. Jöhr, M. Campanini, A. Zakharova, C. Guillemard, J. Herrero-Martin, R. Erni, C. Piamonteze, M. D. Rossell, U. Aschauer, M. Gibert, Top-Layer Engineering Reshapes Charge Transfer at Polar Oxide Interfaces, Advanced Materials 34, 2203071 (2022). [Open Access URL]
Group(s): Gibert / Project(s): DD5
G. Domenichini, O. A. von Lilienfeld, Alchemical geometry relaxation, The Journal of Chemical Physics 156, 184801 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
N. P. Domingues, S. M. Moosavi, L. Talirz, K. M. Jablonka, C. P. Ireland, F. M. Ebrahim, B. Smit, Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF, Communications Chemistry 5, 170 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): Smit / Project(s): P1
F. J. dos Santos, N. Marzari, Fermi energy determination for advanced smearing techniques, arXiv:2212.07988 (2022). [Open Access URL]
Group(s): Marzari / Project(s): OSP, P4
M. dos Santos Dias, N. Biniskos, F. J. dos Santos, K. Schmalzl, J. Persson, F. Bourdarot, N. Marzari, S. Blügel, T. Brückel, S. Lounis, Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn_5Ge_3, arXiv:2211.16925 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
K. Eimre, J. I. Urgel, H. Hayashi, M. Di Giovannantonio, P. Ruffieux, S. Sato, S. Otomo, Y. S. Chan, N. Aratani, D. Passerone, O. Gröning, H. Yamada, R. Fasel, C. A. Pignedoli, On-surface synthesis and characterization of nitrogen-substituted undecacenes, Nature Communications 13, 511 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
R. Fabregat, A. Fabrizio, E. A. Engel, B. Meyer, V. Juraskova, M. Ceriotti, C. Corminboeuf, Local kernel regression and neural network approaches to the conformational landscapes of oligopeptides, Journal of Chemical Theory and Computation 18, 1467–1479 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): Ceriotti, Corminboeuf / Project(s): P2
A. Fabrizio, K. R. Briling, C. Corminboeuf, SPAHM: the spectrum of approximated Hamiltonian matrices representations, Digital Discovery 1, 286–294 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
S. Falletta, A. Pasquarello, Polarons free from many-body self-interaction in density functional theory, Physical Review B 106, 125119 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
S. Falletta, A. Pasquarello, Many-Body Self-Interaction and Polarons, Physical Review Letters 129, 126401 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
S. Fiore, C. Klinkert, F. Ducry, J. Backman, M. Luisier, Influence of the hBN Dielectric Layers on the Quantum Transport Properties of MoS_2 Transistors, Materials 15, 1062 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): ASM
S. Gallarati, P. van Gerwen, R. Laplaza, S. Vela, A. Fabrizio, C. Corminboeuf, OSCAR: an extensive repository of chemically and functionally diverse organocatalysts, Chemical Science 13, 13782–13794 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
G. Patrick, D. Cartagenova, M. Ranocchiari, Phosphine-Functionalized Porous Materials for Catalytic Organic Synthesis, Chemistry–A European Journal 2022, e202201006 (2022). [Open Access URL]
Group(s): Ranocchiari / Project(s): DD4
R. D. Gennaro, N. Colonna, E. Linscott, N. Marzari, Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals, Physical Review B 106, 035106 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann, Marzari / Project(s): OSP
L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO_3 by data-driven modeling, npj Computational Materials 8, 209 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Marzari, Pizzi / Project(s): P2, P3, P4
T. Gorni, O. Baseggio, P. Delugas, S. Baroni, I. Timrov, turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, Computer Physics Communications 280, 108500 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
D. Grassano, D. Campi, A. Marrazzo, N. Marzari, A complementary screening for quantum spin Hall insulators in 2D exfoliable materials, arXiv:2205.02583 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
D. Grassano, L. Binci, N. Marzari, Prediction of a new type-I antiferromagnetic Weyl semimetal in the full-Heusler compound InMnTi_2, arXiv:2208.11412 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3, OSP
A. Hehn, B. Sertcan, F. Belleflamme, S. K. Chulkov, M. B. Watkins, J. Hutter, Excited-state properties for extended systems: Efficient hybrid density functional methods., Journal of Chemical Theory and Computation 18, 4186–4202 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter / Project(s): DD4
S. Heinen, G. F. von Rudorff, O. A. von Lilienfeld, Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning, The Journal of Chemical Physics 157, 221102 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
B. A. Helfrecht, G. Pireddu, R. Semino, S. M. Auerbach, M. Ceriotti, Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat, Digital Discovery 1, 779–789 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
Y. Hu, W. A. Curtin, Modeling of precipitate strengthening with near-chemical accuracy: case study of Al-6xxx alloys, Acta Materialia 237, 118144 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
Y. Hu, X. Wu, B. R. Ortiz, S. Ju, X. Han, J. Ma, N. C. Plumb, M. Radovic, R. Thomale, S. D. Wilson, A. P. Schnyder, M. Shi, Rich nature of Van Hove singularities in Kagome superconductor CsV_3Sb_5, Nature Communications 13, 2220 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Shi / Project(s): DD6
Y. Hu, X. Wu, Y. Yang, S. Gao, N. C. Plumb, A. P. Schnyder, W. Xie, J. Ma, M. Shi, Tunable topological Dirac surface states and van Hove singularities in kagome metal GdV_6Sn_6, Science Advances 8 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Shi / Project(s): DD6
A. B. Bing Huang O. Anatole von Lilienfeld Jaron T. Krogel, Towards DMC accuracy across chemical space with scalable Δ-QML, arXiv:2210.06430 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
M. Iraola, J. L. Mañes, B. Bradlyn, T. Neupert, M. G. Vergniory, S. S. Tsirkin, IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures, Computer Physics Communications 272, 108226 (2022). [Open Access URL]
Dataset on GitHub.
Group(s): Neupert / Project(s): DD6
L. Kahle, F. Zipoli, Quality of uncertainty estimates from neural network potential ensembles, Physical Review E 105, 015311 (2022). [Open Access URL]
Group(s): Laino / Project(s): INC1
V. Kapil, E. A. Engel, A complete description of thermodynamic stabilities of molecular crystals, Proceedings of the National Academy of Science of the USA 119, e2111769119 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
V. M. Katukuri, X. Lu, D. E. McNally, M. Dantz, V. N. Strocov, M. M. Sala, M. H. Upton, J. Terzic, G. Cao, O. Yazyev V, T. Schmitt, Charge ordering in Ir dimers in the ground state of Ba_5AlIr_2O_11, Physical Review B 105, 075114 (2022). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
A. Kinikar, M. D. Giovannantonio, J. I. Urgel, K. Eimre, Z. Qiu, Y. Gu, E. Jin, A. Narita, X. Wang, K. Müllen, P. Ruffieux, C. A. Pignedoli, R. Fasel, On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents, Nature Synthesis 1, 289–296 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Pignedoli / Project(s): DD3
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, Microscopic picture of paraelectric perovskites from structural prototypes, Physical Review Research 4, L012042 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4, OSP
H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schütt, J. Westermayr, M. Gastegger, R. J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L. M. Ghiringhelli, Roadmap on Machine Learning in Electronic Structure, Electronic Structure 4, 023004 (2022). [Open Access URL]
Group(s): Ceriotti / Project(s): P2
J. Lan, V. V. Rybkin, A. Pasquarello, Temperature Dependent Properties of the Aqueous Electron, Angewandte Chemie International Edition 61, e202209398 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3
S. Li, M. T. Vahdat, S. Huang, K. Hsu, M. Rezaei, M. Mensi, N. Marzari, K. V. Agrawal, Structure Evolution of Graphitic Surface upon Oxidation: Insights by Scanning Tunneling Microscopy, JACS Au 2, 723–730 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
C. Li, X. Meng, A. Weismann, J. von Glasenapp, S. Hamer, F. Xiang, C. A. Pignedoli, R. Herges, R. Berndt, Effect of an axial ligand on the self-assembly of molecular platforms, Physical Chemistry Chemical Physics 24, 28864–28869 (2022).
Group(s): Pignedoli / Project(s): DD3
F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, N. Marzari, Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory, Physical Review Letters 128, 167401 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3
F. Libbi, J. Rizzo, F. Tacchino, N. Marzari, I. Tavernelli, Effective calculation of the Green's function in the time domain on near-term quantum processors, Physical Review Research 4, 043038 (2022). [Open Access URL]
Group(s): Marzari, Tavernelli / Project(s): QS
M. Liyanage, D. Reith, V. Eyert, W. A. Curtin, Machine learning for metallurgy V: A neural-network potential for zirconium, Physical Review Materials 6, 063804 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
J. Ma, S. Nie, X. Gui, M. Naamneh, J. Jandke, C. Xi, J. Zhang, T. Shang, Y. Xiong, I. Kapon, N. Kumar, Y. Soh, D. Gosálbez-Martínez, O. V. Yazyev, W. Fan, H. Hübener, U. D. Giovannini, N. C. Plumb, M. Radovic, M. A. Sentef, W. Xie, Z. Wang, C. Mudry, M. Müller, M. Shi, Multiple mobile excitons manifested as sidebands in quasi-one-dimensional metallic TaSe_3, Nature Materials 21, 423–429 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Shi, Yazyev / Project(s): DD6
J. -. Ma, S. -. Zhang, J. P. Song, Q. -. Wu, S. A. Ekahana, M. Naamneh, M. Radovic, V. N. Strocov, S. -. Gao, T. Qian, H. Ding, K. He, K. Manna, C. Felser, N. C. Plumb, O. V. Yazyev, Y. -. Xiong, M. Shi, Giant Chern number of a Weyl nodal surface without upper limit, Physical Review B 105 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Shi, Yazyev / Project(s): DD6
R. Mahajan, A. Kashyap, I. Timrov, Pivotal Role of Intersite Hubbard Interactions in Fe-Doped α-MnO_2, The Journal of Physical Chemistry C 126, 14353–14365 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
C. B. Mahmoud, F. Grasselli, M. Ceriotti, Predicting hot-electron free energies from ground-state data, Physical Review B 106, L121116 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
D. Marchand, W. A. Curtin, Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn, Physical Review Materials 6, 053803 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
A. Marrazzo, M. Gibertini, Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions, npj 2D Materials and Applications 6, 30 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3
B. Mazouin, A. A. Schoepfer, O. A. von Lilienfeld, Selected machine learning of HOMO-LUMO gaps with improved data-efficiency, Materials Advances 3, 8306–8316 (2022). [Open Access URL]
Dataset on GitHub.
Group(s): von Lilienfeld / Project(s): INC2
I. I. Mohelsky, J. Wyzula, B. Piot, G. Gu, Q. Li, A. Akrap, M. Orlita, Temperature dependence of the energy band gap in ZrTe_5: implications for the topological phase, arXiv:2211.14597, to be published in Physical Review B (2022). [Open Access URL]
Group(s): Akrap / Project(s): DD6
C. W. Myung, B. Hirshberg, M. Parrinello, Prediction of a Supersolid Phase in High-Pressure Deuterium, Physical Review Letters 128, 045301 (2022). [Open Access URL]
Dataset on GitHub.
Group(s): Parrinello / Project(s): DD1
V. Nesterov, F. A. Torres, M. Nagy-Huber, M. Samarin, V. Roth, Learning Invariances with Generalised Input-Convex Neural Networks, arXiv:2204.07009 (2022). [Open Access URL]
Group(s): Roth / Project(s): INC2
C. Nicholson, F. Petocchi, B. Salzman, C. Witteveen, M. Rumo, G. Kremer, F. von Rohr, P. Werner, C. Monney, Modified interlayer stacking and insulator to correlated-metal transition driven by uniaxial strain in 1T-TaS_2, arXiv:2204.05598 (2022). [Open Access URL]
Group(s): Werner / Project(s): ASM
J. Nigam, M. J. Willatt, M. Ceriotti, Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties, The Journal of Chemical Physics 156, 014115 (2022).
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
J. Nigam, S. Pozdnyakov, G. Fraux, M. Ceriotti, Unified Theory of Atom-Centered Representations and Message-Passing Machine-Learning Schemes, The Journal of Chemical Physics 156, 204115 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
D. Ongari, L. Talirz, K. M. Jablonka, D. W. Siderius, B. Smit, Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal-Organic Frameworks, Journal of Chemical & Engineering Data 67, 1743–1756 (2022). [Open Access URL]
Dataset on GitHub.
Group(s): Smit / Project(s): P1
S. Parchenko, N. O. Hernandez, M. Savoini, M. Porer, M. Decker, B. Burganov, E. M. Bothschafter, C. Dornes, Y. W. Windsor, M. Ramakrishnan, L. Rettig, M. Buzzi, D. Schick, K. Holldack, N. Pontius, C. Schuessler-Langeheine, M. Radovic, J. A. Heuver, B. Noheda, S. L. Johnson, U. Staub, Ultrafast probe of magnetization dynamics in multiferroic CoCr_2O_4 and Co_0.975Ge_0.025Cr_2O_4, Physical Review B 105, 064432 (2022). [Open Access URL]
Dataset on PSI Public Data Repository.
Group(s): Staub / Project(s): DD5
B. Parsaeifard, S. Goedecker, Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions, The Journal of Chemical Physics 156, 034302 (2022). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
D. Pasquier, O. V. Yazyev, Ab initio theory of magnetism in two-dimensional 1T-TaS_2, Physical Review B 105, L081106 (2022). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
D. Pergolesi, C. Lawley, T. Lippert, Thin-Film Oxynitride Photocatalysts for Solar Hydrogen Generation: Separating Surface and Bulk Effects Using Synchrotron X-Ray and Neutron-Based Techniques, Solar RRL 6, 2200286 (2022). [Open Access URL]
Group(s): Pergolesi / Project(s): INC1
F. Petocchi, C. Nicholson, B. Salzmann, D. Pasquier, O. Yazyev, C. Monney, P. Werner, Mott versus Hybridization Gap in the Low-Temperature Phase of 1T-TaS_2, Physical Review Letters 129, 016402 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Werner, Yazyev / Project(s): ASM, DD5, DD6
A. Pietzsch, J. Niskanen, V. V. da Cruz, R. Buechner, S. Eckert, M. Fondell, R. M. Jay, X. Lu, D. McNally, T. Schmitt, A. Foehlisch, Cuts through the manifold of molecular H_2O potential energy surfaces in liquid water at ambient conditions, Proceedings of the National Academy of Science of the USA 119, e2118101119 (2022). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
S. Poncé, M. Royo, M. Gibertini, N. Marzari, M. Stengel, Drift and Hall mobility of two-dimensional materials from first principles, arXiv:2207.10187 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3
S. Poncé, M. Royo, M. Stengel, N. Marzari, M. Gibertini, Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional materials, arXiv:2207.10190 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3
S. N. Pozdnyakov, M. Ceriotti, Incompleteness of Graph Neural Networks for Points Clouds in Three Dimensions, Machine Learning: Science and Technology 3, 045020 (2022). [Open Access URL]
Group(s): Ceriotti / Project(s): P2
Y. Rao, C. Baruffi, A. D. Luca, C. Leinenbach, W. A. Curtin, Theory-guided design of high-strength, high-melting point, ductile, low-density, single-phase BCC high entropy alloys, Acta Materialia 237, 118132 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
C. Ricca, U. Aschauer, Photochemical anisotropy and direction-dependent optical absorption in semiconductors, The Journal of Chemical Physics 156, 154703 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Aschauer / Project(s): DD5
N. Rivano, N. Marzari, T. Sohier, Infrared-active phonons in one-dimensional materials and their spectroscopic signatures, arXiv:2208.09887 (2022). [Open Access URL]
Group(s): Marzari / Project(s): DD3
J. Rizzo, F. Libbi, F. Tacchino, P. J. Ollitrault, N. Marzari, I. Tavernelli, One-particle Green's functions from the quantum equation of motion algorithm, Physical Review Research 4, 043011 (2022). [Open Access URL]
Group(s): Marzari, Tavernelli / Project(s): QS
Y. Schubert, N. Marzari, E. Linscott, Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom, arXiv:2212.05950 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
M. Schwilk, P. D. Mezei, D. N. Tahchieva, O. A. von Lilienfeld, Non-covalent interactions between molecular dimers (S66) in electric fields, Electronic Structure 4, 014005 (2022). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
M. Simoncelli, N. Marzari, F. Mauri, Wigner Formulation of Thermal Transport in Solids, Physical Review X 12, 041011 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
M. Thürlemann, L. Böselt, S. Riniker, Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions, arXiv:2206.00355 (2022). [Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Riniker / Project(s): DD1
M. Thürlemann, L. Böselt, S. Riniker, Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks, Journal of Chemical Theory and Computation 18, 1701 (2022). [Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Riniker / Project(s): DD1
I. Timrov, N. Marzari, M. Cococcioni, HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory, Computer Physics Communications 279, 108455 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
I. Timrov, F. Aquilante, M. Cococcioni, N. Marzari, Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals, PRX Energy 1, 033003 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
F. A. Torres, M. M. Negri, M. Nagy-Huber, M. Samarin, V. Roth, Mesh-free Eulerian Physics-Informed Neural Networks, arXiv:2206.01545 (2022). [Open Access URL]
Group(s): Roth / Project(s): INC2
T. N. Tošić, Q. N. Meier, N. A. Spaldin, Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites, Physical Review Materials 4, 033204 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Spaldin / Project(s): DD5
H. Ueda, E. Skoropata, M. Burian, V. Ukleev, G. S. Perren, L. Leroy, J. Zaccaro, U. Staub, Conical spin order with chiral quadrupole helix in CsCuCl_3, Physical Review B 105, 144408 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Staub / Project(s): DD5
H. Ueda, E. Skoropata, C. Piamonteze, N. O. Hernandez, M. Burian, Y. Tanaka, C. Klauser, S. Damerio, B. Noheda, U. Staub, Unusual ferrimagnetism in CaFe_2O_4, Physical Review Materials 6, 124405 (2022). [Open Access URL]
Dataset on PSI Public Data Repository.
Group(s): Staub / Project(s): DD5
M. T. Vahdat, K. V. Agrawal, G. Pizzi, Machine-learning accelerated identification of exfoliable two-dimensional materials, Machine Learning: Science and Technology 3, 045014 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pizzi / Project(s): P3
P. van Gerwen, A. Fabrizio, M. Wodrich, C. Corminboeuf, Physics-based representations for machine learning properties of chemical reactions, Machine Learning: Science and Technology 3, 045005 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): Corminboeuf / Project(s): P2
S. Vela, R. Laplaza, Y. Cho, C. Corminboeuf, cell2mol: encoding chemistry to interpret crystallographic data, npj Computational Materials 8, 188 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
G. Wagner, Y. H. Kwan, N. Bultinck, S. H. Simon, S. A. Parameswaran, Global Phase Diagram of the Normal State of Twisted Bilayer Graphene, Physical Review Letters 128, 156401 (2022). [Open Access URL]
Group(s): Neupert / Project(s): DD6
S. Wang, T. Nishiuchi, C. A. Pignedoli, X. Yao, M. Di Giovannantonio, Y. Zhao, A. Narita, X. Feng, K. Müllen, P. Ruffieux, R. Fasel, Steering on-surface reactions through molecular steric hindrance and molecule-substrate van der Waals interactions, Quantum Frontiers 1, 23 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Pignedoli / Project(s): DD3
J. Weinreich, D. Lemm, G. F. von Rudorff, O. A. von Lilienfeld, Ab initio machine learning of phase space averages, The Journal of Chemical Physics 157, 024303 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): von Lilienfeld / Project(s): INC2
X. Weng, Q. Wu, X. Shao, O. V. Yazyev, X. He, X. Dong, H. Wang, X. Zhou, Y. Tian, Phase transition of layer-stacked borophene under pressure, Physical Review B 105, 235410 (2022). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
J. Wyzula, I. Mohelský, D. Václavková, P. Kapuscinski, M. Veis, C. Faugeras, M. Potemski, M. E. Zhitomirsky, M. Orlita, High-Angular Momentum Excitations in Collinear Antiferromagnet FePS_3, Nano Letters 22, 9741 (2022). [Open Access URL]
Group(s): Akrap / Project(s): DD6
R. Yadav, S. Reja, R. Ray, J. van den Brink, S. Nishimoto, O. V. Yazyev, Intercalant-mediated Kitaev exchange in Ag_3LiIr_2O_6, Physical Review Research 4, 033025 (2022). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
J. Yang, S. Falletta, A. Pasquarello, One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions, The Journal of Physical Chemistry Letters 13, 3066–3071 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
R. Zhang, M. E. Merkel, S. Beck, C. Ederer, Training biases in machine learning for the analytic continuation of quantum many-body Green's functions, Physical Review Materials 4, 043082 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): Ederer / Project(s): DD5