2019

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
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
G. Autès, O. V. Yazyev, Discovery of novel topological materials via high-throughput computational search, in Computational Materials Discovery, A. R. Oganov, G. Saleh, and A. G. Kvashnin, eds. (Royal Society of Chemistry, 2019), p. 392.
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). [Open Access URL]
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
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
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 on Figshare.
Group(s): von Lilienfeld / Project(s): INC2
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
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
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
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 141, 3052 (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
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, .in Materials Informatics: Methods, Tools and Applications, O. Isayev, A. Tropsha, and S. Curtarolo, eds. (JohnWiley & Sons, Ltd, 2019), pp. 171–179.
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
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
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
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
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
M. Graužinytė, 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
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
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
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
S. M. Keller, M. Samarin, M. Wieser, V. Roth, Deep Archetypal Analysis, in Pattern Recognition. DAGM GCPR 2019. Lecture Notes in Computer Science (G. A. Fink, S. Frintrop, and X. Jiang, eds., Springer, Cham, 2019), vol. 11824, p. 171 (2019). [Open Access URL]
Group(s): Roth / Project(s): INC2
S. M. Keller, F. Arend Torres, M. Samarin, M. Wieser, and V. Roth, Exploring Data Through Archetypal Representatives, to be published in NeurIPS 2019 Workshop on Learning Meaningful Representations of Life Workshop (Vancouver, 2019).
Group(s): Roth / Project(s): INC2
A. Kortylewski, A. Wieczorek, M. Wieser, C. Blumer, S. Parbhoo, A. Morel-Forster, V. Roth, T. Vetter, Greedy Structure Learning of Hierarchical Compositional Models, in 2019 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR) (IEEE, 2019), p. 11604. [Open Access URL]
Group(s): Roth / Project(s): INC2
Y. Lee, S. Fiori, M. Luisier, Ab initio mobility of mono-layer MoS₂ and WS₂: comparison to experiments and impact on the device characteristics, in Proceedings of the 2019 IEEE International Electron Device Meeting (IEDM) (IEEE, Piscataway, NJ, USA, 2019), IEDM 2019, pp. 24.4:1–24.4:4. [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): DD3
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. 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
N. Marzari, Materials Informatics: Overview, in Handbook of Materials Modeling: Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2019), pp. 1–7.
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
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. 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
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
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, 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
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
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 on Mendeley.
Group(s): Marzari / Project(s): DD3
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
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
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
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
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, in Materials Informatics: Methods, Tools and Applications, O. Isayev, A. Tropsha, and S. Curtarolo, eds. (John Wiley & Sons, Ltd, 2019), pp. 149–170.
Group(s): Marzari, Pizzi / Project(s): OSP
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
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
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
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, in SC’19 Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (ACM, New York, USA, 2019), pp. 1:1–1:13. [Open Access URL]
Group(s): Luisier / Project(s): DD3
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R. H. Meißner, D. M. Wilkins, B. A. Helfrecht, P. Juda, S. P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. D. Kühne, D. E. Manolopoulos, T. E. Markland, J. O. Richardson, A. Tkatchenko, G. A. Tribello, V. V. Speybroeck, M. Ceriotti, i-PI 2.0: A universal force engine for advanced molecular simulations, Computer Physics Communications 236, 214–223 (2019). [Open Access URL]
Dataset on Mendeley.
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
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
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
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
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
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
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
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. 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
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. Marrazzo, R. Resta, Local Theory of the Insulating State, Physical Review Letters 122, 166602 (2019). [Open Access URL]
Group(s): Marzari / Project(s): DD3
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
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
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
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 Edition 58, 5371–5375 (2019).
Group(s): Stylianou / Project(s): DD4
J. Wiktor, A. Pasquarello, Electron and Hole Polarons at the BiVO₄-Water Interface, ACS Applied Materials & Interfaces 11, 18423–18426 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4
M. J. Willatt, F. Musil, M. Ceriotti, Atom-density representations for machine learning, The Journal of Chemical Physics 150, 154110 (2019). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1
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
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
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
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
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
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
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
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
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
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
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
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
H. Niu, Y. I. Yang, M. Parrinello, Temperature Dependence of Homogeneous Nucleation in Ice, Physical Review Letters 122, 245501 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Parrinello / Project(s): DD1
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
M. Novak, S. N. Zhang, F. Orbanić, N. Biliškov, 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
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
F. Petocchi, S. Beck, C. Ederer, P. Werner, Hund excitations and the efficiency of Mott solar cells, Physical Review B 100, 075147 (2019). [Open Access URL]
Group(s): Ederer, 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
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
J. Souto-Casares, N. A. Spaldin, C. Ederer, DFT+DMFT study of oxygen vacancies in a Mott insulator, Physical Review B 100, 085146 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ederer, Spaldin / Project(s): DD5
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
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
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. 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
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]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
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
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
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 Materials 5, 100 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pasquarello / Project(s): DD3, OSP
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
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. 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
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
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
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
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
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
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. Fabrizio, B. Meyer, R. Fabregat, C. Corminboeuf, Quantum Chemistry Meets Machine Learning, CHIMIA 73, 983 (2019).
Group(s): Corminboeuf / Project(s): DD1
F. Musil, M. Ceriotti, Machine Learning at the Atomic Scale, CHIMIA 73, 972 (2019).
Group(s): Ceriotti / Project(s): DD1