2019

A. Abate, R. Dehmel, A. Sepe, N. L. Nguyen, B. Roose, N. Marzari, J. K. Hong, J. M. Hook, U. Steiner, C. Neto, Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride, Journal of Materials Chemistry A 7, 24445–24453 (2019). [Open Access URL]
Group(s): Marzari / Project(s): DD3
P. Agrawal, M. Campanini, A. Rappe, S. Liu, V. Grillo, C. Hébert, R. Erni, D. Passerone, M. D. Rossell, Structure and Properties of Edge Dislocations in BiFeO₃, Physical Review Materials 3, 034410 (2019). [Open Access URL]
Group(s): Passerone, Rossell / Project(s): DD3, PP7
K. Alberi, M. B. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. L. Green, M. Kanatzidis, M. F. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E. S. Toberer, V. Stevanovic, A. Walsh, N. Park, A. Aspuru-Guzik, D. P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L. W. Martin, A. M. Rappe, S. Wei, J. Perkins, The 2019 materials by design roadmap, Journal of Physics D: Applied Physics 52, 013001 (2019). [Open Access URL]
Group(s): Marzari / Project(s): OSP
A. Alexandradinata, A. Nelson, A. A. Soluyanov, Teleportation of Berry curvature on the surface of a Hopf insulator, arXiv:1910.10717 (2019). [Open Access URL]
Group(s): Soluyanov / Project(s): DD6
S. L. Anderson, P. G. Boyd, A. Gładysiak, T. N. Nguyen, R. G. Palgrave, D. Kubicki, L. Emsley, D. Bradshaw, M. J. Rosseinsky, B. Smit, K. C. Stylianou, Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor, Nature Communications 10, 1612 (2019). [Open Access URL]
Group(s): Smit, Stylianou / Project(s): DD4
O. Andreussi, N. G. Hörmann, F. Nattino, G. Fisicaro, S. Goedecker, N. Marzari, Solvent-Aware Interfaces in Continuum Solvation, Journal of Chemical Theory and Computation 15, 1996–2009 (2019). [Open Access URL]
Group(s): Goedecker, Marzari / Project(s): DD1, DD3
P. Andric, B. Yin, W. A. Curtin, Stress-dependence of generalized stacking fault energies, Journal of the Mechanics and Physics of Solids 122, 262–279 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
M. Asgari, R. Semino, P. Schouwink, I. Kochetygov, O. Trukhina, J. D. Tarver, S. Bulut, S. Yang, C. M. Brown, M. Ceriotti, W. L. Queen, An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri, European Journal of Inorganic Chemistry 2019, 1147–1154 (2019).
Group(s): Ceriotti, Queen / Project(s): DD1, PP7
G. Autès, O. V. Yazyev, Discovery of novel topological materials via high-throughput computational search, 392 (2019).
Group(s): Yazyev / Project(s): DD6
C. Backes, D. Campi, B. M. Szydlowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin, Z. Sofer, N. Marzari, J. N. Coleman, D. D. O'Regan, Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets, ACS Nano 13, 7050–7061 (2019).
Group(s): Marzari / Project(s): DD3
L. Banszerus, T. Sohier, A. Epping, F. Winkler, F. Libisch, F. Haupt, K. Watanabe, T. Taniguchi, K. Müller-Caspary, N. Marzari, F. Mauri, B. Beschoten, C. Stampfer, Extraordinary high room-temperature carrier mobility in graphene-WSe₂ heterostructures, arXiv:1909.09523 (2019). [Open Access URL]
Group(s): Marzari / Project(s): DD3
S. Beck, C. Ederer, Charge transfer in LaVO₃/LaTiO₃ multilayers: Strain-controlled dimensionality of interface metallicity between two Mott insulators, Physical Review Materials 3, 095001 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ederer / Project(s): DD5
D. Beyer, S. Wang, C. A. Pignedoli, J. Melidonie, B. Yuan, C. Li, J. Wilhelm, P. Ruffieux, R. Berger, K. Müllen, R. Fasel, X. Feng, Graphene Nanoribbons Derived from Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains, Journal of the American Chemical Society 141, 2843–2846 (2019).
Dataset on Materials Cloud.
Group(s): Fasel, Hutter, Passerone / Project(s): DD3
Z. Bjelobrk, P. M. Piaggi, T. Weber, T. Karmakar, M. Mazzotti, M. Parrinello, Naphthalene crystal shape prediction from molecular dynamics simulations, CrystEngComm 21, 3280 (2019). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
L. Bonati, Y. Zhang, M. Parrinello, Neural networks-based variationally enhanced sampling, Proceedings of the National Academy of Science of the USA 116, 17641–17647 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
A. Bouhon, Q. Wu, R. Slager, H. Weng, O. V. Yazyev, T. Bzdušek, Non-Abelian Reciprocal Braiding of Weyl Nodes and its Manifestation in ZrTe, arXiv:1907.10611 (2019). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
A. Bouzid, P. Gono, A. Pasquarello, Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics, Journal of Catalysis 375, 135–139 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3, DD4
P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, B. Smit, Data-driven design of metal-organic frameworks for wet flue gas CO₂ capture, Nature 576, 253–256 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit, Stylianou / Project(s): DD4
M. Campanini, M. Trassin, C. Ederer, R. Erni, M. D. Rossell, Buried In-Plane Ferroelectric Domains in Fe-Doped Single-Crystalline Aurivillius Thin Films, ACS Applied Electronic Materials 1, 1019–1028 (2019).
Group(s): Ederer, Rossell / Project(s): DD5, PP7
L. Cheng, M. Welborn, A. S. Christensen, T. F. Miller III, A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules, The Journal of Chemical Physics 150, 131103 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
A. S. Christensen, L. A. Bratholm, F. A. Faber, O. A. von Lilienfeld, FCHL revisited: faster and more accurate quantum machine learning, arXiv:1909.01946 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
A. S. Christensen, O. A. von Lilienfeld, Operator Quantum Machine Learning: Navigating the Chemical Space of Response Properties, CHIMIA 73, 1028 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
A. S. Christensen, F. A. Faber, O. A. von Lilienfeld, Operators in quantum machine learning: Response properties in chemical space, The Journal of Chemical Physics 150, 064105 (2019). [Open Access URL]
Dataset.
Group(s): von Lilienfeld / Project(s): INC2
M. Cococcioni, N. Marzari, Energetics and cathode voltages of LiMPO₄ olivines (M = Fe, Mn) from extended Hubbard functionals, Physical Review Materials 3, 033801 (2019). [Open Access URL]
Group(s): Marzari / Project(s): INC1
N. Colonna, N. L. Nguyen, A. Ferretti, N. Marzari, Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set, Journal of Chemical Theory and Computation 15, 1905–1914 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): HP3
V. V. da Cruz, F. Gel'mukhanov, S. Eckert, M. Iannuzzi, E. Ertan, A. Pietzsch, R. C. Couto, J. Niskanen, M. Fondell, M. Dantz, T. Schmitt, X. Lu, D. McNally, R. M. Jay, V. Kimberg, A. Foehlisch, M. Odelius, Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering, Nature Communications 10, 1013 (2019). [Open Access URL]
Group(s): Hutter, Schmitt / Project(s): PP7
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, arXiv:1909.05051 (2019). [Open Access URL]
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, arXiv:1909.01613 (2019). [Open Access URL]
Group(s): Marzari / Project(s): DD3
M. Danese, M. Bon, G. Piccini, D. Passerone, The reaction mechanism of the azide-alkyne Huisgen cycloaddition, Physical Chemistry Chemical Physics 21, 19281–19287 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Passerone / Project(s): DD3
D. Ferri, D. Pergolesi, E. Fabbri, Energy Conversion Processes with Perovskite-type Materials, CHIMIA 73, 913–921 (2019). [Open Access URL]
Group(s): Pergolesi / Project(s): INC1
D. S. De, M. Krummenacher, B. Schaefer, S. Goedecker, Finding Reaction Pathways with Optimal Atomic Index Mappings, Physical Review Letters 123, 206102 (2019). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
J. Debnath, M. Invernizzi, M. Parrinello, Enhanced sampling of transition states, Journal of Chemical Theory and Computation 15, 2454 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
C. Dornes, Y. Acremann, M. Savoini, M. Kubli, M. J. Neugebauer, E. Abreu, L. Huber, G. Lantz, C. A. F. Vaz, H. Lemke, E. M. Bothschafter, M. Porer, V. Esposito, L. Rettig, M. Buzzi, A. Alberca, Y. W. Windsor, P. Beaud, U. Staub, D. Zhu, S. Song, J. M. Glownia, S. L. Johnson, The ultrafast Einstein--de Haas effect, Nature 565, 209 (2019). [Open Access URL]
Group(s): Staub / Project(s): PP7
T. Duignan, G. K. Schenter, J. Fulton, T. Huthwelker, M. Balasubramanian, M. Galib, M. D. Baer, J. Wilhelm, J. Hutter, M. D. Ben, X. S. Zhao, C. J. Mundy, Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder, ChemRxiv. Preprint (2019). [Open Access URL]
Group(s): Hutter / Project(s): HP3
D. Dutta, D. S. De, D. Fan, S. Roy, G. Alfieri, M. Camarda, M. Amsler, J. Lehmann, H. Bartolf, S. Goedecker, T. A. Jung, Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET, Applied Physics Letters 115, 101601 (2019). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
F. M. Ebrahim, T. N. Nguyen, S. Shyshkanov, A. Gładysiak, P. Favre, A. Zacharia, G. Itskos, P. J. Dyson, K. C. Stylianou, Selective, Fast-Response, and Regenerable Metal--Organic Framework for Sampling Excess Fluoride Levels in Drinking Water, Journal of the American Chemical Society (2019).
Group(s): Stylianou / Project(s): DD4
J. D. Elliott, N. Colonna, M. Marsili, N. Marzari, P. Umari, Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW, Journal of Chemical Theory and Computation 15, 3710–3720 (2019). [Open Access URL]
Group(s): Marzari / Project(s): HP3
H. Elnaggar, R. Wang, S. Lafuerza, E. Paris, Y. Tseng, D. McNally, A. Komarek, M. Haverkort, M. Sikora, T. Schmitt, F. M. F. de Groot, Magnetic Contrast at Spin-Flip Excitations: An Advanced X-Ray Spectroscopy Tool to Study Magnetic-Ordering, ACS Applied Materials & Interfaces 11, 36213–36220 (2019). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
E. A. Engel, A. Anelli, A. Hofstetter, F. Paruzzo, L. Emsley, M. Ceriotti, A Bayesian approach to NMR crystal structure determination, Physical Chemistry Chemical Physics 21, 23385–23400 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
F. A. Faber, O. A. von Lilienfeld, Modeling Materials Quantum Properties with Machine Learning, 171–179 (2019).
Group(s): von Lilienfeld / Project(s): INC2
A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, C. Corminboeuf, Electron density learning of non-covalent systems, Chemical Science 10, 9424–9432 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
A. Fabrizio, R. Petraglia, C. Corminboeuf, Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors, ChemRxiv. Preprint. (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): DD1
A. Fabrizio, B. Meyer, R. Fabregat, C. Corminboeuf, Quantum Chemistry Meets Machine Learning, CHIMIA 73, 983 (2019).
Group(s): Corminboeuf / Project(s): DD1
S. Faraji, S. A. Ghasemi, B. Parsaeifard, S. Goedecker, Surface reconstructions and premelting of the (100) CaF₂ surface, Physical Chemistry Chemical Physics 21, 16270 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker / Project(s): DD1
S. Fias, K. Y. S. Chang, O. A. von Lilienfeld, Alchemical Normal Modes Unify Chemical Space, The Journal of Physical Chemistry Letters 10, 30 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
J. A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M. A. L. Marques, Rare-earth magnetic nitride perovskites, JPhys Materials 2, 025003 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker / Project(s): DD1
C. Fu, M. Yao, X. Chen, L. Z. Maulana, X. Li, J. Yang, K. Imasato, F. Zhu, G. Li, G. Auffermann, U. Burkhardt, W. Schnelle, J. Zhou, T. Zhu, X. Zhao, M. Shi, M. Dressel, A. V. Pronin, G. J. Snyder, C. Felser, Revealing the Intrinsic Electronic Structure of 3D Half-Heusler Thermoelectric Materials by Angle-Resolved Photoemission Spectroscopy, Advanced Science 7, 1902409 (2019). [Open Access URL]
Group(s): Shi / Project(s): DD6
F. A. Garcia, O. Ivashko, D. E. McNally, L. Das, M. M. Piva, C. Adriano, P. G. Pagliuso, J. Chang, T. Schmitt, C. Monney, Anisotropic magnetic excitations and incipient Neel order in Ba(Fe_1-xMn_x)₂As₂, Physical Review B 99, 115118 (2019). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
D. J. Gawryluk, Y. M. Klein, T. Shang, D. Scheptyakov, L. Keller, N. Casati, P. Lacorre, M. T. Fernández-Díaz, J. Rodríguez-Carvajal, M. Medarde, Distortion mode anomalies in bulk PrNiO₃: Illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions, Physical Review B 100, 205137 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Medarde / Project(s): DD5
M. D. Giovannantonio, K. Eimre, A. V. Yakutovich, Q. Chen, S. Mishra, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, A. Narita, R. Fasel, On-Surface Synthesis of Antiaromatic and Open-Shell Indeno[2,1-b]fluorene Polymers and Their Lateral Fusion into Porous Ribbons, Journal of the American Chemical Society 141, 12346–12354 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
A. Gładysiak, S. M. Moosavi, L. Sarkisov, B. Smit, K. C. Stylianou, Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework, CrystEngComm 21, 5292–5298 (2019). [Open Access URL]
Group(s): Smit, Stylianou / Project(s): DD4
A. Gładysiak, T. N. Nguyen, M. Spodaryk, J. Lee, J. B. Neaton, A. Züttel, K. C. Stylianou, Incarceration of Iodine in a Pyrene-Based Metal--Organic Framework, Chemistry--A European Journal 25, 501–506 (2019).
Group(s): Stylianou / Project(s): DD4
A. Gładysiak, T. N. Nguyen, R. Bounds, A. Zacharia, G. Itskos, J. A. Reimer, K. C. Stylianou, Temperature-dependent interchromophoric interaction in a fluorescent pyrene-based metal-organic framework, Chemical Science 10, 6140–6148 (2019). [Open Access URL]
Group(s): Stylianou / Project(s): DD4
P. Gono, F. Ambrosio, A. Pasquarello, Effect of the Solvent on the Oxygen Evolution Reaction at the TiO₂–Water Interface, The Journal of Physical Chemistry C 123, 18467–18474 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3
M. Graužinytė, D. Tomerini, S. Goedecker, J. A. Flores-Livas, A Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor, The Journal of Physical Chemistry C 123, 14909–14913 (2019).
Dataset on Materials Cloud.
Group(s): Goedecker / Project(s): DD1
M. G. zinytė, S. Botti, M. A. L. Marques, S. Goedecker, J. A. Flores-Livas, Computational acceleration of prospective dopant discovery in cuprous iodide, Physical Chemistry Chemical Physics 21, 18839–18849 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker / Project(s): DD1
A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, M. Ceriotti, Transferable Machine-Learning Model of the Electron Density, ACS Central Science 5, 57–64 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, M. Ceriotti, Transferable Machine-Learning Model of the Electron Density, ACS Central Science 5, 57 (2019). [Open Access URL]
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
A. Grisafi, M. Ceriotti, Incorporating long-range physics in atomic-scale machine learning, The Journal of Chemical Physics 151, 204105 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
Z. Guo, F. Ambrosio, A. Pasquarello, Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, Physical Review Applied 11, 024040 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3, DD4
F. Haddadi, Q. Wu, A. J. Kruchkov, O. V. Yazyev, Moiré Flat Bands in Twisted Double Bilayer Graphene, arXiv:1906.00623 (2019). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
A. Hampel, S. Beck, C. Ederer, Charge self-consistency and double-counting in DFT+DMFT calculations for complex transition metal oxides, arXiv:1907.10339 (2019). [Open Access URL]
Group(s): Ederer / Project(s): DD5
A. Hampel, P. Liu, C. Franchini, C. Ederer, Energetics of the coupled electronic-structural transition in the rare-earth nickelates, npj Quantum Materials 4, 5 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ederer / Project(s): DD5
D. Han, T. Karmakar, Z. Bjelobrk, J. Gong, M. Parrinello, Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies, Chemical Engineering Science 204, 320 (2019).
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
F. Haydous, M. Döbeli, W. Si, F. Waag, F. Li, E. Pomjakushina, A. Wokaun, B. Gökce, D. Pergolesi, T. Lippert, Oxynitride Thin Films versus Particle-Based Photoanodes: A Comparative Study for Photoelectrochemical Solar Water Splitting, ACS Applied Energy Materials 2, 754 (2019). [Open Access URL]
Group(s): Lippert, Pergolesi / Project(s): INC1, PP7
F. Haydous, W. Si, V. A. Guzenko, F. Waag, E. Pomjakushina, M. El Kazzi, L. Sévery, A. Wokaun, D. Pergolesi, T. Lippert, Improved Photoelectrochemical Water Splitting of CaNbO₂N Photoanodes by CoPi Photodeposition and Surface Passivation, The Journal of Physical Chemistry C 123, 1059–1068 (2019). [Open Access URL]
Group(s): Lippert, Pergolesi / Project(s): PP7
S. Heinen, M. Schwilk, G. F. von Rudorff, O. A. von Lilienfeld, Machine learning the computational cost of quantum chemistry, arXiv:1908.06714 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
B. A. Helfrecht, R. Semino, G. Pireddu, S. M. Auerbach, M. Ceriotti, A new kind of atlas of zeolite building blocks, The Journal of Chemical Physics 151, 154112 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
N. G. Hörmann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, N. Marzari, Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water, npj Computational Materials5, 100 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pasquarello / Project(s): DD3, OSP
N. G. Hörmann, O. Andreussi, N. Marzari, Grand canonical simulations of electrochemical interfaces in implicit solvation models, The Journal of Chemical Physics 150, 041730 (2019).
Group(s): Marzari / Project(s): HP3, OSP
M. Invernizzi, M. Parrinello, Making the best of a bad situation: a multiscale approach to free energy calculation, Journal of Chemical Theory and Computation 15, 2187–2194 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
M. Invernizzi, M. Parrinello, Rethinking Metadynamics: from bias potential to probability distribution, arXiv:1909.07250 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
O. Ivashko, M. Horio, W. Wan, N. B. Christensen, D. E. McNally, E. Paris, Y. Tseng, N. E. Shaik, H. M. Ronnow, H. I. Wei, C. Adamo, C. Lichtensteiger, M. Gibert, M. R. Beasley, K. M. Shen, J. M. Tomczak, T. Schmitt, J. Chang, Strain-engineering Mott-insulating La₂CuO₄, Nature Communications 10, 786 (2019). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
S. Kampouri, K. C. Stylianou, Dual-Functional Photocatalysis for Simultaneous Hydrogen Production and Oxidation of Organic Substances, ACS Catalysis 9, 4247–4270 (2019).
Group(s): Stylianou / Project(s): DD4
S. Kang, Y. Tseng, B. H. Kim, S. Yun, B. Sohn, B. Kim, D. McNally, E. Paris, C. H. Kim, C. Kim, T. W. Noh, S. Ishihara, T. Schmitt, J. Park, Orbital-selective confinement effect of Ru 4d orbitals in SrRuO₃ ultrathin film, Physical Review B 99, 045113 (2019). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
M. Kang, J. Pelliciari, Y. Krockenberger, J. Li, D. E. McNally, E. Paris, R. Liang, W. N. Hardy, D. A. Bonn, H. Yamamoto, T. Schmitt, R. Comin, Resolving the nature of electronic excitations in resonant inelastic x-ray scattering, Physical Review B 99, 045105 (2019). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R. H. Meißner, D. M. Wilkins, B. A. Helfrecht, P. Juda, S. P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. D. Kühne, D. E. Manolopoulos, T. E. Markland, J. O. Richardson, A. Tkatchenko, G. A. Tribello, V. V. Speybroeck, M. Ceriotti, i-PI 2.0: A universal force engine for advanced molecular simulations, Computer Physics Communications236, 214–223 (2019). [Open Access URL]
Dataset.
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
V. Kapil, E. Engel, M. Rossi, M. Ceriotti, Assessment of Approximate Methods for Anharmonic Free Energies, Journal of Chemical Theory and Computation 15, 5845–5857 (2019). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1
T. Karmakar, P. M. Piaggi, M. Parrinello, Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, Journal of Chemical Theory and Computation 15, 6923 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
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 Non-Magnetic Cations in Double Perovskites, arXiv:1902.09376 (2019). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
S. M. Keller, M. Samarin, M. Wieser, V. Roth, Deep Archetypal Analysis, 11824, 171 (2019). [Open Access URL]
Group(s): Roth / Project(s): INC2
B. Kim, E. Fabbri, D. F. Abbott, X. Cheng, A. H. Clark, M. Nachtegaal, M. Borlaf, I. E. Castelli, T. Graule, T. J. Schmidt, Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction, Journal of the American Chemical Society 141, 5231–5240 (2019).
Group(s): Schmidt / Project(s): PP7
A. Kortylewski, A. Wieczorek, M. Wieser, C. Blumer, S. Parbhoo, A. Morel-Forster, V. Roth, T. Vetter, Greedy Structure Learning of Hierarchical Compositional Models, 11604 (2019). [Open Access URL]
Group(s): Roth / Project(s): INC2
M. D. LaCount, F. Gygi, Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional, The Journal of Chemical Physics 151, 164101 (2019). [Open Access URL]
Group(s): MARVEL / Project(s): MARVEL
J. Liu, S. Mishra, C. A. Pignedoli, D. Passerone, J. I. Urgel, A. Fabrizio, T. G. Lohr, J. Ma, H. Komber, M. Baumgarten, C. Corminboeuf, R. Berger, P. Ruffieux, K. Müllen, R. Fasel, X. Feng, Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings, Journal of the American Chemical Society 141, 12011–12020 (2019).
Dataset on Materials Cloud.
Group(s): Corminboeuf, Fasel, Passerone / Project(s): DD3
B. Q. Lv, Z. Feng, J. Zhao, N. F. Q. Yuan, A. Zong, K. F. Luo, R. Yu, Y. Huang, V. N. Strocov, A. Chikina, A. A. Soluyanov, N. Gedik, Y. Shi, T. Qian, H. Ding, Observation of multiple types of topological fermions in PdBiSe, Physical Review B 99, 241104 (2019). [Open Access URL]
Group(s): Soluyanov / Project(s): DD6
J. Ma, S. M. Nie, C. J. Yi, J. Jandke, T. Shang, M. Y. Yao, M. Naamneh, L. Q. Yan, Y. Sun, A. Chikina, V. N. Strocov, M. Medarde, M. Song, Y. Xiong, G. Xu, W. Wulfhekel, J. Mesot, M. Reticcioli, C. Franchini, C. Mudry, M. Müller, Y. G. Shi, T. Qian, H. Ding, M. Shi, Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd₂As₂, Science Advances 5, eaaw4718 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Medarde, Shi / Project(s): DD6
A. Mace, S. Barthel, B. Smit, Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field, Journal of Chemical Theory and Computation 15, 2127–2141 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
G. Mangione, J. Huang, R. Buonsanti, C. Corminboeuf, Dual-Facet Mechanism in Copper Nanocubes for Electrochemical CO₂Reduction into Ethylene, The Journal of Physical Chemistry Letters 10, 4259–4265 (2019).
Group(s): Buonsanti, Corminboeuf / Project(s): VP2, PP7
A. Marcolongo, T. Binninger, F. Zipoli, T. Laino, Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme, ChemSystemsChem 1, e1900031 (2019). [Open Access URL]
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, arXiv:1909.05050 (2019). [Open Access URL]
Group(s): Marzari / Project(s): DD3
A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari, Relative Abundance of Z₂ Topological Order in Exfoliable Two-Dimensional Insulators, Nano Letters 19, 8431–8440 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
A. Marrazzo, R. Resta, Local Theory of the Insulating State, Physical Review Letters 122, 166602 (2019). [Open Access URL]
Group(s): Marzari / Project(s): DD3
N. Marzari, Materials Informatics: Overview, 1–7 (2019).
Group(s): Marzari / Project(s): OSP
D. E. McNally, X. Lu, J. Pelliciari, S. Beck, M. Dantz, M. Naamneh, T. Shang, M. Medarde, C. W. Schneider, V. N. Strocov, E. V. Pomjakushina, C. Ederer, M. Radovic, T. Schmitt, Electronic localization in CaVO₃ films via bandwidth control, npj Quantum Materials 4, 6 (2019). [Open Access URL]
Group(s): Ederer, Medarde, Schmitt / Project(s): PP7
B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf, DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure, The Journal of Physical Chemistry Letters 10, 1482–1488 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf, Smit / Project(s): DD1, DD4
S. Mishra, D. Beyer, K. Eimre, J. Liu, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, R. Fasel, X. Feng, P. Ruffieux, Synthesis and Characterization of π-Extended Triangulene, Journal of the American Chemical Society 141, 10621–10625 (2019).
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks, Nature Communications 10, 539 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit, Stylianou / Project(s): DD4
M. Mottet, A. Marcolongo, T. Laino, I. Tavernelli, Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations, Physical Review Materials 3, 035403 (2019). [Open Access URL]
Group(s): Laino, Tavernelli / Project(s): INC1
F. Musil, M. Ceriotti, Machine Learning at the Atomic Scale, CHIMIA 73, 972 (2019).
Group(s): Ceriotti / Project(s): DD1
F. Musil, M. J. Willatt, M. A. Langovoy, M. Ceriotti, Fast and Accurate Uncertainty Estimation in Chemical Machine Learning, Journal of Chemical Theory and Computation 15, 906–915 (2019). [Open Access URL]
Group(s): Ceriotti, Jaggi / Project(s): DD2
T. Musso, Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review, CHIMIA 73, 294–298 (2019). [Open Access URL]
Group(s): Hutter / Project(s): DD4
F. Nattino, N. Marzari, Operando XANES from first-principles and its application to iridium oxide, arXiv:1912.09769(2019). [Open Access URL]
Group(s): Marzari / Project(s): HP3, OSP
F. Nattino, M. Truscott, N. Marzari, O. Andreussi, Continuum models of the electrochemical diffuse layer in electronic-structure calculations, The Journal of Chemical Physics 150, 041722 (2019). [Open Access URL]
Group(s): Marzari / Project(s): INC1
F. Nattino, C. Dupont, N. Marzari, O. Andreussi, Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations, Journal of Chemical Theory and Computation 15, 6313–6322 (2019). [Open Access URL]
Group(s): Marzari / Project(s): HP3, DD3
Q. V. Nguyen, S. De, J. Lin, V. Cevher, Chemical machine learning with kernels: The impact of loss functions, International Journal of Quantum Chemistry 119, e25872 (2019). [Open Access URL]
Group(s): Cevher, Ceriotti / Project(s): HP5
J. Niskanen, M. Fondell, C. J. Sahle, S. Eckert, R. M. Jay, K. Gilmore, A. Pietzsch, M. Dantz, X. Lu, D. E. McNally, T. Schmitt, V. V. da Cruz, V. Kimberg, F. Gel'mukhanov, A. Föhlisch, Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions, Proceedings of the National Academy of Science of the USA 116, 4058–4063 (2019). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
H. Niu, Y. I. Yang, M. Parrinello, Temperature Dependence of Homogeneous Nucleation in Ice, Physical Review Letters122, 245501 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
M. Novak, S. N. Zhang, F. Orbanić, N. B. skov, G. Eguchi, S. Paschen, A. Kimura, X. X. Wang, T. Osada, K. Uchida, M. Sato, Q. S. Wu, O. V. Yazyev, I. Kokanović, Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac semimetal, Physical Review B 100, 085137 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
P. Oberholzer, E. Tervoort, A. Bouzid, A. Pasquarello, D. Kundu, Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof, ACS Applied Materials & Interfaces 11, 674–682 (2019).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4
D. Ongari, Y. M. Liu, B. Smit, Can Metal-Organic Frameworks Be Used for Cannabis Breathalyzers?, ACS Applied Materials & Interfaces 11, 34777–34786 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks, ACS Central Science 5, 1663–1675 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials, Journal of Chemical Theory and Computation 15, 382 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
J. Overbeck, G. B. Barin, C. Daniels, M. L. Perrin, O. Braun, Q. Sun, R. Darawish, M. De Luca, X. Wang, T. Dumslaff, A. Narita, K. Müllen, P. Ruffieux, V. Meunier, R. Fasel, M. Calame, A Universal Length-Dependent Vibrational Mode in Graphene Nanoribbons, ACS Nano 13, 13083–13091 (2019). [Open Access URL]
Group(s): Fasel / Project(s): DD3
J. Overbeck, G. B. Barin, C. Daniels, M. L. Perrin, L. Liang, O. Braun, R. Darawish, B. Burkhardt, T. Dumslaff, X. Wang, A. Narita, K. Müllen, V. Meunier, R. Fasel, M. Calame, P. Ruffieux, Optimized Substrates and Measurement Approaches for Raman Spectroscopy of Graphene Nanoribbons, Physica Status Solidi (b) 256, 1900343 (2019). [Open Access URL]
Group(s): Fasel / Project(s): DD3
P. D. Mezei, O. A. von Lilienfeld, Non-covalent quantum machine learning corrections to density functionals, arXiv:1903.09010 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
O. E. Peil, A. Hampel, C. Ederer, A. Georges, Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates, Physical Review B 99, 245127 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ederer, Georges / Project(s): VP1, DD5
S. Pérez-Conesa, P. M. Piaggi, M. Parrinello, A local fingerprint for hydrophobicity and hydrophilicity: From methane to peptides, The Journal of Chemical Physics 150, 204103 (2019). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
F. Petocchi, F. Nilsson, F. Aryasetiawan, P. Werner, Screening from e_g states and antiferromagnetic correlations in d^(1,2,3) perovskites: A GW+EDMFT investigation, arXiv:1911.09955 (2019). [Open Access URL]
Group(s): Werner / Project(s): DD5
F. Petocchi, S. Beck, C. Ederer, P. Werner, Hund excitations and the efficiency of Mott solar cells, Physical Review B100, 075147 (2019). [Open Access URL]
Group(s): Ederer, Werner / Project(s): DD5
P. M. Piaggi, M. Parrinello, Calculation of phase diagrams in the multithermal-multibaric ensemble, The Journal of Chemical Physics 150, 244119 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
P. M. Piaggi, M. Parrinello, Multithermal-multibaric molecular simulations from a variational principle, Physical Review Letters 122, 050601 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
M. Pizzochero, F. Ambrosio, A. Pasquarello, Picture of the wet electron: a localized transient state in liquid water, Chemical Science 10, 7442–7448 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello, Yazyev / Project(s): DD4
M. Pizzochero, R. Yadav, O. V. Yazyev, Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction calculations, arXiv:1911.12150 (2019). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
T. Poreba, M. Ernst, D. Zimmer, P. Macchi, N. Casati, Pressure-Induced Polymerization and Electrical Conductivity of a Polyiodide, Angewandte Chemie International Edition 58, 6625–6629 (2019).
Group(s): Macchi / Project(s): DD4
G. Prandini, M. Galante, N. Marzari, P. Umari, SIMPLE code: Optical properties with optimal basis functions, Computer Physics Communications 240, 106–119 (2019). [Open Access URL]
Dataset.
Group(s): Marzari / Project(s): DD3
R. A. Puglisi, S. Caccamo, C. Bongiorno, G. Fisicaro, L. Genovese, S. Goedecker, G. Mannino, A. La Magna, Direct observation of single organic molecules grafted on the surface of a silicon nanowire, Scientific Reports 9, 5647 (2019).[Open Access URL]
Group(s): Goedecker / Project(s): DD1
A. Pulkin, O. V. Yazyev, Controlling the quantum spin Hall edge states in two-dimensional transition metal dichalcogenides, arXiv:1907.12481 (2019). [Open Access URL]
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, arXiv:1909.00248 (2019). [Open Access URL]
Group(s): Marzari / Project(s): OSP
C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃, Physical Review B 99, 094102 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Aschauer, Marzari / Project(s): DD5, DD3
K. Sandholzer, Y. Murakami, F. Görg, J. Minguzzi, M. Messer, R. Desbuquois, M. Eckstein, P. Werner, T. Esslinger, Quantum Simulation Meets Nonequilibrium Dynamical Mean-Field Theory: Exploring the Periodically Driven, Strongly Correlated Fermi-Hubbard Model, Physical Review Letters 123, 193602 (2019). [Open Access URL]
Group(s): Werner / Project(s): DD5
B. Sawatlon, M. D. Wodrich, B. Meyer, A. Fabrizio, C. Corminboeuf, Data Mining the C--C Cross-Coupling Genome, ChemCatChem 11, 4096–4107 (2019).
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): VP2
R. Scatena, Y. T. Guntern, P. Macchi, Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu₃(BTC)₂ and Zn₃(BTC)₂, Journal of the American Chemical Society 141, 9382–9390 (2019). [Open Access URL]
Group(s): Macchi / Project(s): DD4
M. Schüler, U. De Giovannini, H. Hübener, A. Rubio, M. Sentef, P. Werner, Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy, arXiv:1905.09404 (2019). [Open Access URL]
Group(s): Werner / Project(s): DD5
M. Schüler, D. Golež, Y. Murakami, N. Bittner, A. Herrmann, H. U. R. Strand, P. Werner, M. Eckstein, NESSi: The Non-Equilibrium Systems Simulation package, arXiv:1911.01211 (2019). [Open Access URL]
Group(s): Werner / Project(s): DD5
M. Schüler, J. C. Budich, P. Werner, Quench dynamics and Hall response of interacting Chern insulators, Physical Review B 100, 041101 (2019). [Open Access URL]
Group(s): Werner / Project(s): DD5
H. Shinaoka, Y. Motome, T. Miyake, S. Ishibashi, P. Werner, First-principles studies of spin-orbital physics in pyrochlore oxides, Journal of Physics: Condensed Matter 31, 323001 (2019). [Open Access URL]
Group(s): Werner / Project(s): DD5
S. Shyshkanov, T. N. Nguyen, F. M. Ebrahim, K. C. Stylianou, P. J. Dyson, In Situ Formation of Frustrated Lewis Pairs in a Water-Tolerant Metal-Organic Framework for the Transformation of CO₂, Angewandte Chemie International Edition58, 5371–5375 (2019).
Group(s): Stylianou / Project(s): DD4
W. Si, F. Haydous, U. Babic, D. Pergolesi, T. Lippert, Suppressed Charge Recombination in Hematite Photoanode via Protonation and Annealing, ACS Applied Energy Materials 2, 5438 (2019). [Open Access URL]
Group(s): Lippert, Pergolesi / Project(s): PP7
W. Si, Z. P. Tehrani, F. Haydous, N. Marzari, I. E. Castelli, D. Pergolesi, T. Lippert, Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation, The Journal of Physical Chemistry C 123, 26211 (2019). [Open Access URL]
Group(s): Lippert, Marzari, Pergolesi / Project(s): INC1, PP7
M. Simoncelli, N. Marzari, F. Mauri, Unified theory of thermal transport in crystals and glasses, Nature Physics 15, 809 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
T. Sohier, M. Gibertini, D. Campi, G. Pizzi, N. Marzari, Valley-Engineering Mobilities in Two-Dimensional Materials, Nano Letters 19, 3723–3729 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): DD3
F. Song, M. M. Busch, B. Lassalle-Kaiser, C. Hsu, E. Petkucheva, M. Bensimon, H. M. Chen, C. Corminboeuf, X. Hu, An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction, ACS Central Science 5, 558–568 (2019). [Open Access URL]
Group(s): Corminboeuf / Project(s): VP2
J. Souto-Casares, N. A. Spaldin, C. Ederer, DFT+DMFT study of oxygen vacancies in a Mott insulator, Physical Review B100, 085146 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ederer, Spaldin / Project(s): DD5
H. U. R. Strand, M. Zing, N. Wentzell, O. Parcollet, A. Georges, Magnetic response of Sr₂RuO₄: Quasi-local spin fluctuations due to Hund's coupling, Physical Review B 100, 125120 (2019). [Open Access URL]
Group(s): Georges / Project(s): VP1
Q. Sun, I. C. Hou, K. Eimre, C. A. Pignedoli, P. Ruffieux, A. Narita, R. Fasel, On-Surface Synthesis of Polyazulene with 2,6-Connectivity, Chemical Communications 55, 13466–13469 (2019). [Open Access URL]
Group(s): Fasel, Passerone / Project(s): DD3
D. Sutter, M. Kim, C. E. Matt, M. Horio, R. Fittipaldi, A. Vecchione, V. Granata, K. Hauser, Y. Sassa, G. Gatti, M. Grioni, M. Hoesch, T. K. Kim, E. Rienks, N. C. Plumb, M. Shi, T. Neupert, A. Georges, J. Chang, Orbitally selective breakdown of Fermi liquid quasiparticles in Ca_1.8Sr_0.2RuO₄, Physical Review B 99, 121115 (2019). [Open Access URL]
Group(s): Shi, Georges / Project(s): DD5, VP1
M. A. Syzgantseva, C. P. Ireland, F. M. Ebrahim, B. Smit, O. A. Syzgantseva, Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks, Journal of the American Chemical Society 141, 6271–6278 (2019). [Open Access URL]
Group(s): Smit / Project(s): DD4
Á. Szabó, A. Jain, M. Parzefall, L. Novotny, M. Luisier, Electron Transport through Metal/MoS₂ Interfaces: Edge- or Area-Dependent Process?, Nano Letters 19, 3641–3647 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): DD3
L. Talirz, H. Söde, S. Kawai, P. Ruffieux, E. Meyer, X. Feng, K. Müllen, R. Fasel, C. A. Pignedoli, D. Passerone, Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination, ChemPhysChem 20, 2348–2353 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
A. Tamai, M. Zingl, E. Rozbicki, E. Cappelli, S. Riccò, A. de la Torre, S. McKeown Walker, F. Y. Bruno, P. D. C. King, W. Meevasana, M. Shi, M. Radović, N. C. Plumb, A. S. Gibbs, A. P. Mackenzie, C. Berthod, H. U. R. Strand, M. Kim, A. Georges, F. Baumberger, High-Resolution Photoemission on Sr₂RuO₄ Reveals Correlation-Enhanced Effective Spin-Orbit Coupling and Dominantly Local Self-Energies, Physical Review X 9, 021048 (2019). [Open Access URL]
Group(s): Shi, Georges / Project(s): DD6
M. Uhrin, G. Pizzi, N. Mounet, N. Marzari, P. Villars, A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database, 149–170 (2019).
Group(s): Marzari, Pizzi / Project(s): OSP
J. I. Urgel, M. D. Giovannantonio, G. Gandus, Q. Chen, X. Liu, H. Hayashi, P. Ruffieux, S. Decurtins, A. Narita, D. Passerone, H. Yamada, S. Liu, K. Müllen, C. A. Pignedoli, R. Fasel, Overcoming Steric Hindrance in Aryl-Aryl Homocoupling via On-Surface Copolymerization, ChemPhysChem 20, 2360–2366 (2019).
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
J. I. Urgel, M. D. Giovannantonio, Y. Segawa, P. Ruffieux, L. T. Scott, C. A. Pignedoli, K. Itami, R. Fasel, Negatively Curved Warped Nanographene Self-Assembled on Metal Surfaces, Journal of the American Chemical Society 141, 13158–13164 (2019).
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
J. I. Urgel, S. Mishra, H. Hayashi, J. Wilhelm, C. A. Pignedoli, M. D. Giovannantonio, R. Widmer, M. Yamashita, N. Hieda, P. Ruffieux, H. Yamada, R. Fasel, On-surface light-induced generation of higher acenes and elucidation of their open-shell character, Nature Communications 10, 861 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Hutter, Passerone / Project(s): DD3
V. Vitale, G. Pizzi, A. Marrazzo, J. Yates, N. Marzari, A. A. Mostofi, Automated high-throughput Wannierisation, arXiv:1909.00433 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): OSP
O. A. von Lilienfeld, K. Müller, A. Tkatchenko, Exploring Chemical Compound Space with Quantum-Based Machine Learning, arXiv:1911.10084 (2019). [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, arXiv:1911.13080 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
G. F. von Rudorff, O. A. von Lilienfeld, Atoms in Molecules from Alchemical Perturbation Density Functional Theory, The Journal of Physical Chemistry B 123, 10073–10082 (2019). [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, arXiv:1912.08484 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
J. Wiktor, A. Pasquarello, Electron and Hole Polarons at the BiVO₄-Water Interface, ACS Applied Materials & Interfaces11, 18423–18426 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
J. Wilhelm, J. VandeVondele, V. V. Rybkin, Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory, Angewandte Chemie International Edition 58, 3890–3893 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter, VandeVondele / Project(s): HP3, HPC
D. M. Wilkins, A. Grisafi, Y. Yang, K. U. Lao, R. A. DiStasio, M. Ceriotti, Accurate molecular polarizabilities with coupled cluster theory and machine learning, Proceedings of the National Academy of Science of the USA 116, 3401–3406 (2019). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1
M. J. Willatt, F. Musil, M. Ceriotti, Atom-density representations for machine learning, The Journal of Chemical Physics150, 154110 (2019). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1
G. W. Winkler, S. Singh, A. A. Soluyanov, Topology of triple-point metals, Chinese Physics B 28, 077303 (2019). [Open Access URL]
Group(s): Soluyanov / Project(s): DD6
G. W. Winkler, A. E. Antipov, B. van Heck, A. A. Soluyanov, L. Glazman I, M. Wimmer, R. M. Lutchyn, Unified numerical approach to topological semiconductor-superconductor heterostructures, Physical Review B 99, 245408 (2019).[Open Access URL]
Group(s): Soluyanov / Project(s): DD6
Q. Wu, A. A. Soluyanov, T. Bzdušek, Non-Abelian band topology in noninteracting metals, Science 365, 1273–1277 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Soluyanov, Yazyev / Project(s): DD6
T. Würger, C. Feiler, F. Musil, G. B. V. Feldbauer, D. Höche, S. V. Lamaka, M. L. Zheludkevich, R. H. Meißner, Data Science Based Mg Corrosion Engineering, Frontiers in Materials 6, 53 (2019). [Open Access URL]
Group(s): Ceriotti / Project(s): DD2
K. Xu, J. I. Urgel, K. Eimre, M. D. Giovannantonio, A. Keerthi, H. Komber, S. Wang, A. Narita, R. Berger, P. Ruffieux, C. A. Pignedoli, J. Liu, K. Müllen, R. Fasel, X. Feng, On-Surface Synthesis of a Nonplanar Porous Nanographene, Journal of the American Chemical Society 141, 7726–7730 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
S. Yang, L. Peng, D. T. Sun, M. Asgari, E. Oveisi, O. Trukhina, S. Bulut, A. Jamali, W. L. Queen, A new post-synthetic polymerization strategy makes metal-organic frameworks more stable, Chemical Science 10, 4542–4549 (2019).[Open Access URL]
Group(s): Queen / Project(s): PP7
Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, R. A. D. Jr., Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases, Scientific Data 6, 152 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
M. Yao, N. Xu, Q. S. Wu, G. Autès, N. Kumar, V. N. Strocov, N. C. Plumb, M. Radovic, O. V. Yazyev, C. Felser, J. Mesot, M. Shi, Observation of Weyl Nodes in Robust Type-II Weyl Semimetal WP₂, Physical Review Letters 122, 176402 (2019).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Shi, Yazyev / Project(s): DD6
B. Yin, W. A. Curtin, First-principles-based prediction of yield strength in the RhIrPdPtNiCu high entropy alloy, npj Computational Materials 5, 14 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): DD2
P. Zaspel, B. Huang, H. Harbrecht, O. A. von Lilienfeld, Boosting Quantum Machine Learning Models with a Multilevel Combination Technique: Pople Diagrams Revisited, Journal of Chemical Theory and Computation 15, 1546–1559 (2019). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
J. Zhang, Y. I. Yang, F. Noé, Targeted Adversarial Learning Optimized Sampling, The Journal of Physical Chemistry Letters 10, 5791–5797 (2019). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
S. Zhang, Q. Wu, Y. Liu, O. V. Yazyev, Magnetoresistance from Fermi Surface Topology, Physical Review B 99, 035142 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
A. N. Ziogas, T. Ben-Nun, G. I. Fernández, T. Schneider, M. Luisier, T. Hoefler, A Data-centric Approach to Extreme-Scale Ab Initio Dissipative Quantum Transport Simulations, 1:1–1:13 (2019). [Open Access URL]
Group(s): Luisier / Project(s): DD3