2018

F. Ambrosio, J. Wiktor, A. Pasquarello, pH-dependent surface chemistry from first principles: Application to the BiVO₄(010)-water interface, ACS Applied Materials & Interfaces 10, 10011 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4
F. Ambrosio, J. Wiktor, A. Pasquarello, pH-dependent catalytic reaction pathway for water splitting at the BiVO₄-water interface from the band alignment, ACS Energy Letters 3, 829 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4
F. Ambrosio, J. Wiktor, F. De Angelis, A. Pasquarello, Origin of low electron-hole recombination rate in metal halide perovskites, Energy & Environmental Science 11, 101 (2018). [Open Access URL]
Group(s): Pasquarello / Project(s): VP2
F. Ambrosio, Z. Guo, A. Pasquarello, Absolute energy levels of liquid water, The Journal of Physical Chemistry Letters 9, 3212 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4
F. Ambrosio, A. Pasquarello, Reactivity and energy level of a localized hole in liquid water, Physical Chemistry Chemical Physics 20, 30281 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4
O. Andreussi, G. Fisicaro, Continuum embeddings in condensed-matter simulations, International Journal of Quantum Chemistry 119, e25725 (2018). [Open Access URL]
Group(s): Goedecker, Marzari / Project(s): INC1
U. Aschauer, Surface and Defect Chemistry of Oxide Materials, CHIMIA 72, 286–290 (2018). [Open Access URL]
Group(s): Aschauer / Project(s): DD5
S. Barthel, E. V. Alexandrov, D. M. Proserpio, B. Smit, Distinguishing Metal–Organic Frameworks, Crystal Growth & Design 18, 1738–1747 (2018). [Open Access URL]
Group(s): Smit / Project(s): DD4
S. Beck, G. Sclauzero, U. Chopra, C. Ederer, Metal-insulator transition in CaVO₃ thin films: Interplay between epitaxial strain, dimensional confinement, and surface effects, Physical Review B 97, 075107 (2018). [Open Access URL]
Group(s): Ederer / Project(s): DD5
T. Bereau, R. A. D. Jr., A. Tkatchenko, O. A. von Lilienfeld, Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning, The Journal of Chemical Physics 148, 241706 (2018). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
L. Bonati, M. Parrinello, Silicon liquid structure and crystal nucleation from ab initio deep metadynamics, Physical Review Letters 121, 265701 (2018). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
A. Bouzid, A. Pasquarello, Atomic-scale simulation of electrochemical processes at electrode/water interfaces under referenced bias potential, The Journal of Physical Chemistry Letters 9, 1880 (2018).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4
E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit, Generating carbon schwarzites via zeolite-templating, Proceedings of the National Academy of Science of the USA 115, E8116–E8124 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
M. Busch, M. D. Wodrich, C. Corminboeuf, Improving the Thermodynamic Profiles of Prospective Suzuki-Miyaura Cross-Coupling Catalysts by Altering the Electrophilic Coupling Component, ChemCatChem 10, 1592 (2018).
Group(s): Corminboeuf / Project(s): VP2
M. Busch, A. Fabrizio, S. Luber, J. Hutter, C. Corminboeuf, Exploring the Limitation of Molecular Water Oxidation Catalysts, The Journal of Physical Chemistry C 122, 12404 (2018).
Group(s): Corminboeuf, Hutter / Project(s): VP2
A. Cepellotti, N. Marzari, On the Kinetic Theory of Thermal Transport in Crystals, in Handbook of Materials Modeling: Applications: Current and Emerging Materials, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–42.
Group(s): Marzari / Project(s): DD3
K. Y. S. Chang, O. A. von Lilienfeld, Al_xGa_1-xAs crystals with direct 2 eV band gaps from computational alchemy, Physical Review Materials 2, 073802 (2018). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
D. Sankar De, J. A. Flores-Livas, S. Saha, L. Genovese, S. Goedecker, Stable structures of exohedrally decorated C₆₀-fullerenes, Carbon 129, 847 (2018). [Open Access URL]
Group(s): Goedecker / Project(s): HP4, DD1
M. Di Giovannantonio, J. I. Urgel, U. Beser, A. V. Yakutovich, J. Wilhelm, C. A. Pignedoli, P. Ruffieux, A. Narita, K. Müllen, R. Fasel, On-Surface Synthesis of Indenofluorene Polymers by Oxidative Five-Membered Ring Formation, Journal of the American Chemical Society 140, 3532–3536 (2018).
Group(s): Fasel, Passerone / Project(s): DD3
J. Du, Z. Lou, S. Zhang, Y. Zhou, B. Xu, Q. Chen, Y. Tang, S. Chen, H. Chen, Q. Zhu, H. Wang, J. Yang, Q. Wu, O. V. Yazyev, M. Fang, Extremely large magnetoresistance in the topologically trivial semimetal α-WP₂, Physical Review B 97, 245101 (2018). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
F. A. Faber, A. S. Christensen, B. Huang, O. A. von Lilienfeld, Alchemical and structural distribution based representation for universal quantum machine learning, The Journal of Chemical Physics 148, 241717 (2018). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
X. Feng, C. Yue, Z. Song, Q. Wu, B. Wen, Topological Dirac nodal-net fermions in AlB₂-type TiB₂ and ZrB₂, Physical Review Materials 2, 014202 (2018). [Open Access URL]
Group(s): Troyer / Project(s): VP1
P. Gasparotto, R. H. Meißner, M. Ceriotti, Recognizing Local and Global Structural Motifs at the Atomic Scale, Journal of Chemical Theory and Computation 14, 486–498 (2018). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1
D. Golze, J. Wilhelm, M. J. van Setten, P. Rinke, Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis, Journal of Chemical Theory and Computation 14, 4856–4869 (2018).
Group(s): Hutter / Project(s): HP3
P. Gono, J. Wiktor, F. Ambrosio, A. Pasquarello, Surface polarons reducing overpotentials of the oxygen evolution reaction, ACS Catalysis 8, 5847 (2018).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4
M. González-Castaño, M. Döbeli, V. Araullo-Peters, L. P. H. Jeurgens, P. Schmutz, C. Cancellieri, Substrate Purity Effect on the Defect Formation and Properties of Amorphous Anodic Barrier Al₂O₃, Journal of The Electrochemical Society 165, C422 (2018). [Open Access URL]
Group(s): Cancellieri / Project(s): PP7
D. Gresch, A. A. Soluyanov, Calculating topological invariants with Z2Pack, in Topological Matter. Springer Series in Solid-State Sciences, Vol. 190, D. Bercioux, J. Cayssol, M. Vergniory, and M. Reyes Calvo, eds. (Springer, Cham, 2018), p. 63.
Group(s): Soluyanov / Project(s): VP1, DD6
D. Gresch, Q. Wu, G. W. Winkler, R. Häuselmann, M. Troyer, A. A. Soluyanov, Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations, Physical Review Materials 2, 103805 (2018). [Open Access URL]
Group(s): Soluyanov / Project(s): DD6
O. Gröning, S. Wang, X. Yao, C. A. Pignedoli, G. Borin Barin, C. Daniels, A. Cupo, V. Meunier, X. Feng, A. Narita, K. Müllen, P. Ruffieux, R. Fasel, Engineering of robust topological quantum phases in graphene nanoribbons, Nature 560, 209–213 (2018). [Open Access URL]
Group(s): Fasel, Passerone / Project(s): DD3
G. Gryn'ova, K. Lin, C. Corminboeuf, Read between the Molecules: Computational Insights into Organic Semiconductors, Journal of the American Chemical Society 140, 16370–16386 (2018). [Open Access URL]
Group(s): Corminboeuf / Project(s): DD1
Z. Guo, F. Ambrosio, P. Gono, A. Pasquarello, Alignment of redox levels at semiconductor-water interfaces, Chemistry of Materials 30, 94 (2018).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4
Z. Guo, F. Ambrosio, A. Pasquarello, Hole diffusion across leaky amorphous TiO₂ coating layers for catalytic water splitting at photoanodes, Journal of Materials Chemistry A 6, 11804 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4
B. Huang, N. O. Symonds, O. A. von Lilienfeld, Quantum Machine Learning in Chemistry and Materials, in Handbook of Materials Modeling: Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–27. [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
J. Hutter, J. Wilhelm, V. V. Rybkin, M. D. Ben, J. VandeVondele, MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling, 1–21 (2018).
Group(s): Hutter / Project(s): HP3
L. Kahle, A. Marcolongo, N. Marzari, Modeling lithium-ion solid-state electrolytes with a pinball model, Physical Review Materials 2, 065405 (2018). [Open Access URL]
Group(s): Marzari / Project(s): INC1
S. Kampouri, T. N. Nguyen, M. Spodaryk, R. G. Palgrave, A. Züttel, B. Smit, K. C. Stylianou, Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH₂ under Visible Light Irradiation, Advanced Functional Materials 28, 1806368 (2018).
Group(s): Smit, Stylianou / Project(s): DD4
S. Kampouri, T. N. Nguyen, C. P. Ireland, B. Valizadeh, F. M. Ebrahim, G. Capano, D. Ongari, A. Mace, N. Guijarro, K. Sivula, A. Sienkiewicz, L. Forró, B. Smit, K. C. Stylianou, Photocatalytic hydrogen generation from a visible-light responsive metal-organic framework system: the impact of nickel phosphide nanoparticles, Journal of Materials Chemistry A 6, 2476–2481 (2018).
Group(s): Smit, Stylianou / Project(s): DD4
K. Tarak, P. M. Piaggi, C. Perego, M. Parrinello, A Cannibalistic Approach to Grand Canonical Crystal Growth, Journal of Chemical Theory and Computation 14, 2678–2683 (2018).
Group(s): Parrinello / Project(s): DD1
C. Klinkert, A. Szabo, D. Campi, C. Stieger, N. Marzari, M. Luisier, Novel 2-D Materials for Tunneling FETs: an Ab-initio Study, in 2018 76th Device Research Conference (DRC) (IEEE, 2018), pp. 1–2.
Group(s): Luisier, Marzari / Project(s): DD3
A. Kortylewski, M. Wieser, A. Morel-Forster, A. Wieczore, S. Parbhoo, V. Roth, T. Vetter, Informed MCMC with Bayesian Neural Networks for Facial Image Analysis, in NeurIPS 2018 Workshop on Bayesian Deep Learning (Montreal, 2018). [Open Access URL]
Group(s): Roth / Project(s): INC2
J. J. Kranz, M. Kubillus, R. Ramakrishnan, O. A. von Lilienfeld, M. Elstner, Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning, Journal of Chemical Theory and Computation 14, 2341–2352 (2018).
Group(s): von Lilienfeld / Project(s): INC2
H. Lee, O. V. Yazyev, Plethora of Coexisting Topological Band Degeneracies in Nonsymmorphic Molecular Crystal OsOF₅, arXiv:1808.06346 (2018). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, B. Smit, High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites, Journal of Chemical Theory and Computation 14, 4427–4437 (2018). [Open Access URL]
Group(s): Smit / Project(s): DD4
N. Cavassilas, D. Logoteta, Y. Lee, F. Michelini, M. Lannoo, M. Bescond, M. Luisier, Dual-Gated WTe₂/MoSe₂ van der Waals Tandem Solar Cell, The Journal of Physical Chemistry C 122, 28545 (2018).
Group(s): Luisier / Project(s): DD3
A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari, Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator, Physical Review Letters 120, 117701 (2018). [Open Access URL]
Group(s): Marzari / Project(s): DD3
E. Martino, A. Arakcheeva, G. Autès, A. Pisoni, M. D. Bachmann, K. A. Modic, T. Helm, O. V. Yazyev, P. J. W. Moll, L. Forró, S. Katrych, Sr₂Pt_8-xAs: a layered incommensurately modulated metal with saturated resistivity, IUCrJ 5, 470 (2018). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
G. Mazzola, R. Helled, S. Sorella, Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations, Physical Review Letters 120, 025701 (2018). [Open Access URL]
Group(s): Troyer / Project(s): VP1
D. Mendels, J. McCarty, P. M. Piaggi, M. Parrinello, Searching for Entropically Stabilized Phases: The Case of Silver Iodide, The Journal of Physical Chemistry C 122, 1786–1790 (2018).
Group(s): Parrinello / Project(s): DD1
R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Chemistry of Materials 30, 5069–5086 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit, Pizzi / Project(s): DD4, OSP
B. Meyer, B. Sawatlon, S. Heinen, O. A. von Lilienfeld, C. Corminboeuf, Machine learning meets volcano plots: computational discovery of cross-coupling catalysts, Chemical Science 9, 7069 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf, von Lilienfeld / Project(s): DD1, INC2
S. Mishra, M. Krzeszewski, C. A. Pignedoli, P. Ruffieux, R. Fasel, D. T. Gryko, On-surface synthesis of a nitrogen-embedded buckybowl with inverse Stone-Thrower-Wales topology, Nature Communications 9, 1714 (2018). [Open Access URL]
Group(s): Fasel, Passerone / Project(s): DD3
S. Mishra, T. G. Lohr, C. A. Pignedoli, J. Liu, R. Berger, J. I. Urgel, K. Müllen, X. Feng, P. Ruffieux, R. Fasel, Tailoring Bond Topologies in Open-Shell Graphene Nanostructures, ACS Nano 12, 11917–11927 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
S. M. Moosavi, P. G. Boyd, L. Sarkisov, B. Smit, Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids, ACS Central Science 4, 832–839 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4
N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nature Nanotechnology 13, 246 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3, OSP
F. Musil, S. De, J. Yang, J. E. Campbell, G. M. Day, M. Ceriotti, Machine learning for the structure-energy-property landscapes of molecular crystals, Chemical Science 9, 1289–1300 (2018). [Open Access URL]
Group(s): Ceriotti / Project(s): HP5, DD1
T. Musso, S. Caravati, J. Hutter, M. Iannuzzi, Second generation Car-Parrinello MD: application to the h-BN/Rh(111) nanomesh, The European Physical Journal B 91, 148 (2018).
Group(s): Hutter / Project(s): HP3
T. N. Nguyen, S. Kampouri, B. Valizadeh, W. Luo, D. Ongari, O. M. Planes, A. Züttel, B. Smit, K. C. Stylianou, Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts, ACS Applied Materials & Interfaces 10, 30035–30039 (2018). [Open Access URL]
Group(s): Smit, Stylianou / Project(s): DD4
T. N. Nguyen, F. M. Ebrahim, K. C. Stylianou, Photoluminescent, upconversion luminescent and nonlinear optical metal-organic frameworks: From fundamental photophysics to potential applications, Coordination Chemistry Reviews 377, 259–306 (2018). [Open Access URL]
Group(s): Stylianou / Project(s): DD4
H. Niu, P. M. Piaggi, M. Invernizzi, M. Parrinello, Molecular dynamics simulations of liquid silica crystallisation, Proceedings of the National Academy of Science of the USA 115, 5348–5352 (2018). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
S. Parbhoo, M. Wieser, V. Roth, Cause-Effect Deep Information Bottleneck for Incomplete Covariates, in NeurIPS 2018 Workshop on Causal Learning (Montreal, 2018). [Open Access URL]
Group(s): Roth / Project(s): INC2
S. Parbhoo, M. Wieser, V. Roth, Estimating Causal Effects With Partial Covariates For Clinical Interpretability, in NeurIPS 2018 Workshop on Machine Learning for Health (Montreal, 2018). [Open Access URL]
Group(s): Roth / Project(s): INC2
C. Perego, O. Valsson, M. Parrinello, Chemical potential calculations in non-homogeneous liquids, The Journal of Chemical Physics 149, 072305 (2018). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
D. Pergolesi, E. Gilardi, E. Fabbri, V. Roddatis, G. F. Harrington, T. Lippert, J. A. Kilner, E. Traversa, Interface Effects on the Ionic Conductivity of Doped Ceria–Yttria-Stabilized Zirconia Heterostructures, ACS Applied Materials & Interfaces 10, 14160–14169 (2018).
Group(s): Lippert, Pergolesi / Project(s): PP7
P. M. Piaggi, M. Parrinello, Predicting polymorphism in molecular crystals using orientational entropy, Proceedings of the National Academy of Science of the USA 115, 10251–10256 (2018). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
G. Pizzi, Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud, in Handbook of Materials Modeling: Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–24.
Group(s): Pizzi / Project(s): OSP
G. Pizzi, A. Togo, B. Kozinsky, Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath, MRS Bulletin 43, 696 (2018).
Group(s): Pizzi / Project(s): OSP
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Computational Materials 4, 72 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3, OSP
S. Roth, H. Lee, A. Sterzi, M. Zacchigna, A. Politano, R. Sankar, F. C. Chou, G. Di Santo, L. Petaccia, O. V. Yazyev, A. Crepaldi, Reinvestigating the surface and bulk electronic properties of Cd₃As₂, Physical Review B 97, 165439 (2018).
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
M. Rupp, O. A. von Lilienfeld, K. Burke, Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry, The Journal of Chemical Physics 148, 241401 (2018). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
A. Scaramucci, H. Shinaoka, M. V. Mostovoy, M. Müller, C. Mudry, M. Troyer, N. A. Spaldin, Multiferroic Magnetic Spirals Induced by Random Magnetic Exchanges, Physical Review X 8, 011005 (2018). [Open Access URL]
Group(s): Spaldin, Troyer / Project(s): VP1
S. Singh, Q. Wu, C. Yue, A. H. Romero, A. A. Soluyanov, Topological phonons and thermoelectricity in triple-point metals, Physical Review Materials 2, 114204 (2018). [Open Access URL]
Group(s): Soluyanov / Project(s): VP1, DD6
T. Sohier, D. Campi, N. Marzari, M. Gibertini, Mobility of two-dimensional materials from first principles in an accurate and automated framework, Physical Review Materials 2, 114010 (2018). [Open Access URL]
Group(s): Marzari / Project(s): DD3
D. N. Tahchieva, D. Bakowies, R. Ramakrishnan, O. A. von Lilienfeld, Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations, Journal of Chemical Theory and Computation 14, 4806–4817 (2018). [Open Access URL]
Group(s): von Lilienfeld / Project(s): INC2
L. Talirz, C. A. Pignedoli, Electronic Structure of Atomically Precise Graphene Nanoribbons, in Handbook of Materials Modeling: Applications: Current and Emerging Materials, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–35.
Group(s): Passerone, Smit / Project(s): DD3, DD4
M. M. Ugeda, A. Pulkin, S. Tang, H. Ryu, Q. Wu, Y. Zhang, D. Wong, Z. Pedramrazi, A. Martín-Recio, Y. Chen, F. Wang, Z. Shen, S. Mo, O. V. Yazyev, M. F. Crommie, Observation of topologically protected states at crystalline phase boundaries in single-layer WSe₂, Nature Communications 9, 3401 (2018). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
O. Valsson and M. Parrinello, Variationally Enhanced Sampling, in Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–14.
Group(s): Parrinello / Project(s): DD1
X. Wang, J. I. Urgel, G. B. Barin, K. Eimre, M. Di Giovannantonio, A. Milani, M. Tommasini, C. A. Pignedoli, P. Ruffieux, X. Feng, R. Fasel, K. Müllen, A. Narita, Bottom-Up Synthesis of Heteroatom-Doped Chiral Graphene Nanoribbons, Journal of the American Chemical Society 140, 9104–9107 (2018).
Group(s): Fasel, Passerone / Project(s): DD3
Y. Wang, O. Valsson, P. Tiwary, M. Parrinello, K. Lindorff-Larsen, Frequency adaptive metadynamics for the calculation of rare-event kinetics, The Journal of Chemical Physics 149, 072309 (2018). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
A. P. Weber, P. Rüßmann, N. Xu, S. Muff, M. Fanciulli, A. Magrez, P. Bugnon, H. Berger, N. C. Plumb, M. Shi, S. Blügel, P. Mavropoulos, J. H. Dil, Spin-resolved electronic response to the phase transition in MoTe₂, Physical Review Letters 121, 156401 (2018). [Open Access URL]
Group(s): Shi / Project(s): PP7, DD6
J. Wiktor, F. Ambrosio, A. Pasquarello, Role of polarons in water splitting: The case of BiVO₄, ACS Energy Letters 3, 1693 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4
J. Wiktor, F. Ambrosio, A. Pasquarello, Mechanism suppressing charge recombination at iodine defects in CH₃NH₃PbI₃ by polaron formation, Journal of Materials Chemistry A 6, 16863 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4
J. Wiktor, I. Reshetnyak, M. Strach, M. Scarongella, R. Buonsanti, A. Pasquarello, Sizable excitonic effects undermining the photocatalytic efficiency of β-Cu₂V₂O₇, The Journal of Physical Chemistry Letters 9, 5698 (2018).
Group(s): Buonsanti, Pasquarello / Project(s): VP2, PP7, DD4
J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli, Toward GW Calculations on Thousands of Atoms, The Journal of Physical Chemistry Letters 9, 306–312 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Hutter, Passerone / Project(s): HP3, DD3
M. Witman, S. Ling, P. Boyd, S. Barthel, M. Haranczyk, B. Slater, B. Smit, Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites, ACS Central Science 4, 235–245 (2018). [Open Access URL]
Group(s): Smit / Project(s): DD4
M. D. Wodrich, B. Sawatlon, M. Busch, C. Corminboeuf, On the Generality of Molecular Volcano Plots, ChemCatChem 10, 1586 (2018).
Group(s): Corminboeuf / Project(s): VP2
M. D. Wodrich, M. Busch, C. Corminboeuf, Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction, Helvetica Physica Acta 101, e1800107 (2018).
Group(s): Corminboeuf / Project(s): VP2
Q. Wu, C. Piveteau, Z. Song, O. V. Yazyev, MgTa₂N₃: A reference Dirac semimetal, Physical Review B 98, 081115(R) (2018). [Open Access URL]
Group(s): Troyer, Yazyev / Project(s): DD6
N. Xu, Y. T. Qian, Q. S. Wu, G. Autès, C. E. Matt, B. Q. Lv, M. Y. Yao, V. N. Strocov, E. Pomjakushina, K. Conder, N. C. Plumb, M. Radovic, O. V. Yazyev, T. Qian, H. Ding, J. Mesot, M. Shi, Trivial topological phase of CaAgP and the topological nodal-line transition in CaAg(P_1-xAs_x), Physical Review B 97, 161111(R) (2018). [Open Access URL]
Group(s): Shi, Yazyev / Project(s): PP7, DD6
N. Xu, Z. W. Wang, A. Magrez, P. Bugnon, H. Berger, C. E. Matt, V. N. Strocov, N. C. Plumb, M. Radovic, E. Pomjakushina, K. Conder, J. H. Dil, J. Mesot, R. Yu, H. Ding, M. Shi, Evidence of Coulomb-interaction-induced Lifshitz transition and robust hybrid Weyl semimetal in T_d-MoTe₂, Physical Review Letters 121, 136401 (2018). [Open Access URL]
Group(s): Shi / Project(s): PP7, DD6
A. V. Yakutovich, J. Hoja, D. Passerone, A. Tkatchenko, C. A. Pignedoli, Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111), Journal of the American Chemical Society 140, 1401–1408 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fasel, Passerone / Project(s): DD3
Y. I. Yang, H. Niu, M. Parrinello, Combining Metadynamics and Integrated Tempering Sampling, The Journal of Physical Chemistry Letters 9, 6426–6430 (2018). [Open Access URL]
Group(s): Parrinello / Project(s): DD1
M. Yao, H. Lee, N. Xu, Y. Wang, J. Ma, O. V. Yazyev, Y. Xiong, M. Shi, G. Aeppli, Y. Soh, Switchable Weyl nodes in topological Kagome ferromagnet Fe₃Sn₂, arXiv:1810.01514 (2018). [Open Access URL]
Group(s): Shi, Yazyev / Project(s): DD6
O. V. Yazyev, Modeling Disordered and Nanostructured Graphene, in Handbook of Materials Modeling:
Applications: Current and Emerging Materials, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–20.
Group(s): Yazyev / Project(s): DD6
C. Yi, B. Q. Lv, Q. S. Wu, B. Fu, X. Gao, M. Yang, X. Peng, M. Li, Y. Huang, P. Richard, M. Shi, G. Li, O. V. Yazyev, Y. Shi, T. Qian, H. Ding, Observation of a nodal chain with Dirac surface states in TiB₂, Physical Review B 97, 201107(R) (2018). [Open Access URL]
Group(s): Shi, Yazyev / Project(s): DD6
W. Zhang, Q. Wu, O. V. Yazyev, H. Weng, Z. Guo, W. Cheng, G. Chai, Topological phase transitions driven by strain in monolayer tellurium, Physical Review B 98, 115411 (2018).
Group(s): Yazyev / Project(s): DD6
X. Zhou, Q. Liu, Q. Wu, T. Nummy, H. Li, J. Griffith, S. Parham, J. Waugh, E. Emmanouilidou, B. Shen, O. V. Yazyev, N. Ni, D. Dessau, Coexistence of tunable Weyl points and topological nodal lines in ternary transition-metal telluride TaIrTe₄, Physical Review B 97, 241102(R) (2018). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
M. Campanini, R. Erni, C. Yang, R. Ramesh, M. D. Rossell, Periodic Giant Polarization Gradients in Doped BiFeO₃ Thin Films, Nano Letters 18, 717–724 (2018). [Open Access URL]
Group(s): Rossell / Project(s): PP7
L. Das, F. Forte, R. Fittipaldi, C. G. Fatuzzo, V. Granata, O. Ivashko, M. Horio, F. Schindler, M. Dantz, Y. Tseng, D. E. McNally, H. M. Rønnow, W. Wan, N. B. Christensen, J. Pelliciari, P. Olalde-Velasco, N. Kikugawa, T. Neupert, A. Vecchione, T. Schmitt, M. Cuoco, J. Chang, Spin-Orbital Excitations in Ca₂RuO₄ Revealed by Resonant Inelastic X-Ray Scattering, Physical Review X 8, 011048 (2018). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
X. He, X. Dong, Q. Wu, Z. Zhao, Q. Zhu, A. R. Oganov, Y. Tian, D. Yu, X. Zhou, H. Wang, Predicting the ground-state structure of sodium boride, Physical Review B 97, 100102(R) (2018).
Group(s): Yazyev / Project(s): DD6
M. Kim, J. Mravlje, M. Ferrero, O. Parcollet, A. Georges, Spin-Orbit Coupling and Electronic Correlations in Sr₂RuO₄, Physical Review Letters 120, 126401 (2018). [Open Access URL]
Group(s): Georges / Project(s): VP1
U. Maitra, R. A. House, J. W. Somerville, N. Tapia-Ruiz, J. G. Lozano, N. Guerrini, R. Hao, K. Luo, L. Jin, M. A. Pérez-Osorio, F. Massel, D. M. Pickup, S. Ramos, X. Lu, D. E. McNally, A. V. Chadwick, F. Giustino, T. Schmitt, L. C. Duda, M. R. Roberts, P. G. Bruce, Oxygen redox chemistry without excess alkali-metal ions in Na_2/3[Mg_0.28Mn_0.72]O₂, Nature Chemistry 10, 288–295 (2018).
Group(s): Schmitt / Project(s): PP7
L. E. Ratcliff, A. Degomme, J. A. Flores-Livas, S. Goedecker, L. Genovese, Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers, Journal of Physics: Condensed Matter 30, 095901 (2018). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
M. Schüler, Y. Pavlyukh, Spectral properties from Matsubara Green's function approach: Application to molecules, Physical Review B 97, 115164 (2018). [Open Access URL]
Group(s): Werner / Project(s): DD5
D. T. Sun, L. Peng, W. S. Reeder, S. M. Moosavi, D. Tiana, D. K. Britt, E. Oveisi, W. L. Queen, Rapid, Selective Heavy Metal Removal from Water by a Metal–Organic Framework/Polydopamine Composite, ACS Central Science 4, 349–356 (2018). [Open Access URL]
Group(s): Queen / Project(s): PP7
L. Vannay, B. Meyer, R. Petraglia, G. Sforazzini, M. Ceriotti, C. Corminboeuf, Analyzing Fluxional Molecules Using DORI, Journal of Chemical Theory and Computation 14, 2370–2379 (2018).
Group(s): Ceriotti, Corminboeuf / Project(s): DD1
Q. Wu, S. Zhang, H. Song, M. Troyer, A. A. Soluyanov, WannierTools: An open-source software package for novel topological materials, Computer Physics Communications 224, 405–416 (2018). [Open Access URL]
Group(s): Soluyanov, Troyer / Project(s): VP1, DD6
S. Yang, L. Peng, E. Oveisi, S. Bulut, D. T. Sun, M. Asgari, O. Trukhina, W. L. Queen, MOF-Derived Cobalt Phosphide/Carbon Nanocubes for Selective Hydrogenation of Nitroarenes to Anilines, Chemistry–A European Journal 24, 4234–4238 (2018).
Group(s): Queen / Project(s): PP7
E. Bozkurt, M. A. S. Perez, R. Hovius, N. J. Browning, U. Rothlisberger, Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable Metalloprotein, Journal of the American Chemical Society 140, 4517–4521 (2018).
Group(s): Roethlisberger / Project(s): VP2
M. Kim, Signatures of spin-orbital states of t₂g² system in optical conductivity: RVO₃ (R = Y and La), Physical Review B 97, 155141 (2018). [Open Access URL]
Group(s): Georges / Project(s): VP1
A. Moutenet, A. Georges, M. Ferrero, Pseudogap and electronic structure of electron-doped Sr₂IrO₄, Physical Review B 97, 155109 (2018). [Open Access URL]
Group(s): Georges / Project(s): VP1
M. Schüler, Y. Murakami, P. Werner, Nonthermal switching of charge order: Dynamical slowing down and optimal control, Physical Review B 97, 155136 (2018). [Open Access URL]
Group(s): Werner / Project(s): DD5
A. Shaikhha, Y. Klonatos, C. Koch, Building Efficient Query Engines in a High-Level Language, ACM Transactions on Database Systems 43, 4 (2018). [Open Access URL]
Group(s): Koch / Project(s): HP5
P. Werner, H. U. R. Strand, S. Hoshino, Y. Murakami, M. Eckstein, Enhanced pairing susceptibility in a photodoped two-orbital Hubbard model, Physical Review B 97, 165119 (2018). [Open Access URL]
Group(s): Werner / Project(s): DD5
M. Asgari, S. Jawahery, E. D. Bloch, M. R. Hudson, R. Flacau, B. Vlaisavljevich, J. R. Long, C. M. Brown, W. L. Queen, An experimental and computational study of CO₂ adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites, Chemical Science 9, 4579–4588 (2018). [Open Access URL]
Group(s): Queen / Project(s): PP7
N. Colonna, N. L. Nguyen, A. Ferretti, N. Marzari, Screening in Orbital-Density-Dependent Functionals, Journal of Chemical Theory and Computation 14, 2549–2557 (2018). [Open Access URL]
Group(s): Marzari / Project(s): HP3
V. Kapil, A. Cuzzocrea, M. Ceriotti, Anisotropy of the Proton Momentum Distribution in Water, The Journal of Physical Chemistry B 122, 6048–6054 (2018). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1
N. L. Nguyen, N. Colonna, A. Ferretti, N. Marzari, Koopmans-Compliant Spectral Functionals for Extended Systems, Physical Review X 8, 021051 (2018). [Open Access URL]
Group(s): Marzari / Project(s): HP3
G. Torlai, G. Mazzola, J. Carrasquilla, M. Troyer, R. Melko, G. Carleo, Neural-network quantum state tomography, Nature Physics 14, 447 (2018). [Open Access URL]
Group(s): Troyer / Project(s): VP1
D. S. De, S. Saha, L. Genovese, S. Goedecker, Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C₆₀, Physical Review A 97, 063401 (2018).
Group(s): Goedecker / Project(s): DD1
M. Schüler, M. Eckstein, P. Werner, Truncating the memory time in nonequilibrium dynamical mean field theory calculations, Physical Review B 97, 245129 (2018). [Open Access URL]
Group(s): Werner / Project(s): DD5
J. Yang, S. De, J. E. Campbell, S. Li, M. Ceriotti, G. M. Day, Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction, Chemistry of Materials 30, 4361–4371 (2018).
Group(s): Ceriotti / Project(s): DD1
Y. I. Yang, M. Parrinello, Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling, Journal of Chemical Theory and Computation 14, 2889–2894 (2018).
Group(s): Parrinello / Project(s): DD1
D. Hügel, H. U. R. Strand, L. Pollet, Self-energy functional theory with symmetry breaking for disordered lattice bosons, Quantum Science and Technology 3, 034006 (2018). [Open Access URL]
Group(s): Georges / Project(s): VP1
G. Smolentsev, K. M. van Vliet, N. Azzaroli, J. A. van Bokhoven, A. M. Brouwer, B. de Bruin, M. Nachtegaal, M. Tromp, Pump-probe XAS investigation of the triplet state of an Ir photosensitizer with chromenopyridinone ligands, Photochemical & Photobiological Sciences 17, 896–902 (2018).
Group(s): Smolentsev / Project(s): PP7
J. A. Flores-Livas, M. Graužinytė, L. Boeri, G. Profeta, A. Sanna, Superconductivity in doped polyethylene at high pressure, The European Physical Journal B 91, 176 (2018).
Group(s): Goedecker / Project(s): DD1
J. A. Flores-Livas, D. Tomerini, M. Amsler, A. Boziki, U. Rothlisberger, S. Goedecker, Emergence of hidden phases of methylammonium lead iodide (CH₃NH₃PbI₃) upon compression, Physical Review Materials 2, 085201 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Goedecker, Roethlisberger / Project(s): DD1, VP2, HP4
J. Huang, N. Hörmann, E. Oveisi, A. Loiudice, G. L. De Gregorio, O. Andreussi, N. Marzari, R. Buonsanti, Potential-induced nanoclustering of metallic catalysts during electrochemical CO₂ reduction, Nature Communications 9, 3117 (2018). [Open Access URL]
Group(s): Buonsanti, Marzari / Project(s): PP7, INC1
Y. Murakami, P. Werner, Nonequilibrium steady states of electric field driven Mott insulators, Physical Review B 98, 075102 (2018). [Open Access URL]
Group(s): Werner / Project(s): DD5
Y. Murakami, M. Eckstein, P. Werner, High-Harmonic Generation in Mott Insulators, Physical Review Letters 121, 057405 (2018). [Open Access URL]
Group(s): Werner / Project(s): DD5
M. Porer, M. Fechner, E. M. Bothschafter, L. Rettig, M. Savoini, V. Esposito, J. Rittmann, M. Kubli, M. J. Neugebauer, E. Abreu, T. Kubacka, T. Huber, G. Lantz, S. Parchenko, S. Grübel, A. Paarmann, J. Noack, P. Beaud, G. Ingold, U. Aschauer, S. L. Johnson, U. Staub, Ultrafast Relaxation Dynamics of the Antiferrodistortive Phase in Ca Doped SrTiO₃, Physical Review Letters 121, 055701 (2018).
Group(s): Aschauer, Staub / Project(s): PP7, DD5
E. Rucavado, M. Graužinytė, J. A. Flores-Livas, Q. Jeangros, F. Landucci, Y. Lee, T. Koida, S. Goedecker, A. Hessler-Wyser, C. Ballif, M. Morales-Masis, New Route for “Cold-Passivation” of Defects in Tin-Based Oxides, The Journal of Physical Chemistry C 122, 17612–17620 (2018). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
I. Timrov, N. Marzari, M. Cococcioni, Hubbard parameters from density-functional perturbation theory, Physical Review B 98, 085127 (2018). [Open Access URL]
Group(s): Marzari / Project(s): INC1
J. S. C. Kearney, M. Graužinytė, D. Smith, D. Sneed, C. Childs, J. Hinton, C. Park, J. S. Smith, E. Kim, S. D. S. Fitch, A. L. Hector, C. J. Pickard, J. A. Flores-Livas, A. Salamat, Pressure-Tuneable Visible-Range Band Gap in the Ionic Spinel Tin Nitride, Angewandte Chemie International Edition 57, 11623–11628 (2018). [Open Access URL]
Group(s): Goedecker / Project(s): DD1
G. Smolentsev, M. A. Soldatov, B. Probst, C. Bachmann, N. Azzaroli, R. Alberto, M. Nachtegaal, J. A. van Bokhoven, Structure of the Co^I Intermediate of a Cobalt Pentapyridyl Catalyst for Hydrogen Evolution Revealed by Time-Resolved X-ray Spectroscopy, ChemSusChem 11, 3087–3091 (2018).
Group(s): Smolentsev / Project(s): PP7
X. Cheng, E. Fabbri, Y. Yamashita, I. E. Castelli, B. Kim, M. Uchida, R. Haumont, I. Puente-Orench, T. J. Schmidt, Oxygen Evolution Reaction on Perovskites: A Multieffect Descriptor Study Combining Experimental and Theoretical Methods, ACS Catalysis 8, 9567–9578 (2018).
Group(s): Schmidt / Project(s): PP7
N. S. Fedorova, Y. W. Windsor, C. Findler, M. Ramakrishnan, A. Bortis, L. Rettig, K. Shimamoto, E. M. Bothschafter, M. Porer, V. Esposito, Y. Hu, A. Alberca, T. Lippert, C. W. Schneider, U. Staub, N. A. Spaldin, Relationship between crystal structure and multiferroic orders in orthorhombic perovskite manganites, Physical Review Materials 2, 104414 (2018). [Open Access URL]
Group(s): Spaldin, Staub / Project(s): PP7, VP1, DD5
T. Gorni, I. Timrov, S. Baroni, Spin dynamics from time-dependent density functional perturbation theory, The European Physical Journal B 91, 249 (2018). [Open Access URL]
Group(s): Pizzi / Project(s): OSP
M. Graužinytė, S. Goedecker, J. A. Flores-Livas, Towards bipolar tin monoxide: Revealing unexplored dopants, Physical Review Materials 2, 104604 (2018).
Group(s): Goedecker / Project(s): DD1
F. M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Chemical shifts in molecular solids by machine learning, Nature Communications 9, 4501 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): DD1
S. Riccò, M. Kim, A. Tamai, S. M. Walker, F. Y. Bruno, I. Cucchi, E. Cappelli, C. Besnard, T. K. Kim, P. Dudin, M. Hoesch, M. J. Gutmann, A. Georges, R. S. Perry, F. Baumberger, In situ strain tuning of the metal-insulator-transition of Ca₂RuO₄ in angle-resolved photoemission experiments, Nature Communications 9, 4535 (2018). [Open Access URL]
Group(s): Georges / Project(s): VP1
B. Kim, X. Cheng, D. F. Abbott, E. Fabbri, F. Bozza, T. Graule, I. E. Castelli, L. Wiles, N. Danilovic, K. E. Ayers, N. Marzari, T. J. Schmidt, Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba_0.5Sr_0.5Co_0.8Fe_0.2O_2+δ and PrBaCo₂O_5+δ, Advanced Functional Materials 28, 1804355 (2018). [Open Access URL]
Group(s): Marzari, Schmidt / Project(s): PP7, INC1
M. Schüler, O. E. Peil, G. J. Kraberger, R. Pordzik, M. Marsman, G. Kresse, T. O. Wehling, M. Aichhorn, Charge self-consistent many-body corrections using optimized projected localized orbitals, Journal of Physics: Condensed Matter 30, 475901 (2018). [Open Access URL]
Group(s): Georges / Project(s): VP1
F. Maresca, D. Dragoni, G. Csányi, N. Marzari, W. A. Curtin, Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential, npj Computational Materials 4, 69 (2018). [Open Access URL]
Group(s): Curtin, Marzari / Project(s): DD2
D. Meyers, K. Nakatsukasa, S. Mu, L. Hao, J. Yang, Y. Cao, G. Fabbris, H. Miao, J. Pelliciari, D. McNally, M. Dantz, E. Paris, E. Karapetrova, Y. Choi, D. Haskel, P. Shafer, E. Arenholz, T. Schmitt, T. Berlijn, S. Johnston, J. Liu, M. P. M. Dean, Decoupling Carrier Concentration and Electron-Phonon Coupling in Oxide Heterostructures Observed with Resonant Inelastic X-Ray Scattering, Physical Review Letters 121, 236802 (2018). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
M. J. Willatt, F. Musil, M. Ceriotti, Feature Optimization for Atomistic Machine Learning Yields a Data-Driven Construction of the Periodic Table of the Elements, Physical Chemistry Chemical Physics 20, 29661–29668 (2018). [Open Access URL]
Group(s): Ceriotti / Project(s): DD1, DD2