2017

Y. S. Al-Hamdani, A. Michaelides, O. A. von Lilienfeld, Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives, The Journal of Chemical Physics 147, 164113 (2017). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
F. Ambrosio, G. Miceli, A. Pasquarello, Electronic levels of excess electrons in liquid water, The Journal of Physical Chemistry Letters 8, 2055–2059 (2017).
Group(s): Pasquarello / Project(s): VP2
N. Ashari-Astani, S. Meloni, A. H. Salavati, G. Palermo, M. Grätzel, U. Röthlisberger, Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Compositions and Structure, The Journal of Physical Chemistry C 121, 23886 (2017).
Group(s): Roethlisberger / Project(s): VP2
T. Ayral, S. Biermann, P. Werner, L. Boehnke, Influence of Fock exchange in combined many-body perturbation and dynamical mean field theory, Physical Review B 95, 245130 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
A. P. Bartók, S. De, C. Poelking, N. Bernstein, J. R. Kermode, G. Csányi, M. Ceriotti, Machine learning unifies the modeling of materials and molecules, Science Advances 3, e1701816 (2017). [Open Access URL]
Group(s): Ceriotti / Project(s): HP5
G. Bauer, D. Ongari, X. Xu, D. Tiana, B. Smit, M. Ranocchiari, Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyse The Aldol-Tishchenko Reaction, Journal of the American Chemical Society 139, 18166 (2017). [Open Access URL]
Group(s): Ranocchiari, Smit / Project(s): HP4, PP7
E. M. Bothschafter, E. Abreu, L. Rettig, T. Kubacka, S. Parchenko, M. Porer, C. Dornes, Y. W. Windsor, M. Ramakrishnan, A. Alberca, S. Manz, J. Saari, S. M. Koohpayeh, M. Fiebig, T. Forrest, P. Werner, S. S. Dhesi, S. L. Johnson, U. Staub, Dynamic pathway of the photoinduced phase transition of TbMnO₃, Physical Review B 96, 184414 (2017). [Open Access URL]
Group(s): Staub, Werner / Project(s): PP7
A. Bouzid, A. Pasquarello, Redox levels through constant Fermi-level ab initio molecular dynamics, Journal of Chemical Theory and Computation 13, 1769–1777 (2017).
Group(s): Pasquarello / Project(s): VP2
A. Bouzid, A. Pasquarello, Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics, Journal of Physics: Condensed Matter 29, 505702 (2017).
Group(s): Pasquarello / Project(s): VP2
A. Bouzid, A. Pasquarello, Identification of semiconductor defects through constant-Fermi-level ab initio molecular dynamics: Application to GaAs, Physical Review Applied 8, 014010 (2017).
Group(s): Pasquarello / Project(s): VP2
P. G. Boyd, Y. Lee, B. Smit, Computational development of the nanoporous materials genome, Nature Reviews Materials 2, 17037 (2017).
Group(s): Smit / Project(s): HP4
N. J. Browning, R. Ramakrishnan, O. A. von Lilienfeld, U. Roethlisberger, Genetic optimization of training sets for improved machine learning models of molecular properties, The Journal of Physical Chemistry Letters 8, 1351–1359 (2017). [Open Access URL]
Group(s): Roethlisberger, von Lilienfeld / Project(s): VP2, HP5
M. Busch, M. D. Wodrich, C. Corminboeuf, A Generalized Picture of C-C Cross-Coupling, ACS Catalysis 7, 5643–5653 (2017).
Group(s): Corminboeuf / Project(s): VP2
A. Bussy, G. Pizzi, M. Gibertini, Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrödinger-Poisson simulations, Physical Review B 96, 165438 (2017). [Open Access URL]
Group(s): Marzari / Project(s): VP2
C. Cancellieri, F. Evangelisti, T. Geldmacher, V. Araullo-Peters, N. Ott, M. Chiodi, M. Döbeli, P. Schmutz, The role of Si incorporation on the anodic growth of barrier-type Al oxide, Materials Science and Engineering B 226, 120–131 (2017).
Group(s): Cancellieri / Project(s): PP7
F. Franco de Carvalho, C. A. Pignedoli, I. Tavernelli, TDDFT-Based Spin-Orbit Couplings of 0D, 1D, and 2D Carbon Nanostructures: Static and Dynamical Effects, The Journal of Physical Chemistry C 121, 10140–10152 (2017).
Group(s): Passerone, Curioni / Project(s): VP2
A. Cepellotti, N. Marzari, Boltzmann Transport in Nanostructures as a Friction Effect, Nano Letters 17, 4675 (2017).[Open Access URL]
Group(s): Marzari / Project(s): VP2
A. Cepellotti, N. Marzari, Transport waves as crystal excitations, Physical Review Materials 1, 045406 (2017). [Open Access URL]
Group(s): Marzari / Project(s): VP2
X. Cheng, E. Fabbri, B. Kim, M. Nachtegaal, T. J. Schmidt, Effect of ball milling on the electrocatalytic activity of Ba_0.5Sr_0.5Co_0.8Fe_0.2O₃ towards the oxygen evolution reaction, Journal of Materials Chemistry A 5, 13130–13137 (2017). [Open Access URL]
Group(s): Schmidt / Project(s): PP7
I. Crassee, F. Borondics, M. K. Tran, G. Autès, A. Magrez, P. Bugnon, H. Berger, J. Teyssier, O. V. Yazyev, M. Orlita, A. Akrap, BiTeCl and BiTeBr: A comparative high-pressure optical study, Physical Review B 95, 045201 (2017). [Open Access URL]
Group(s): Yazyev / Project(s): VP1
A. Crepaldi, G. Autès, A. Sterzi, G. Manzoni, M. Zacchigna, F. Cilento, I. Vobornik, J. Fujii, P. Bugnon, A. Magrez, H. Berger, F. Parmigiani, O. V. Yazyev, M. Grioni, Persistence of a surface state arc in the topologically trivial phase of MoTe₂, Physical Review B 95, 041408 (2017).
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): VP1
A. Crepaldi, G. Autès, G. Gatti, S. Roth, A. Sterzi, G. Manzoni, M. Zacchigna, C. Cacho, R. T. Chapman, E. Springate, E. A. Seddon, P. Bugnon, A. Magrez, H. Berger, I. Vobornik, M. Kalläne, A. Quer, K. Rossnagel, F. Parmigiani, O. V. Yazyev, M. Grioni, Enhanced ultrafast relaxation rate in the Weyl semimetal phase of MoTe₂ measured by time- and angle-resolved photoelectron spectroscopy, Physical Review B 96, 241408(R) (2017). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
S. De, F. Musil, T. Ingram, C. Baldauf, M. Ceriotti, Mapping and classifying molecules from a high-throughput structural database, Journal of Cheminformatics 9, 6 (2017). [Open Access URL]
Group(s): Ceriotti / Project(s): HP5
G. De Luca, M. D. Rossell, J. Schaab, N. Viart, M. Fiebig, M. Trassin, Domain Wall Architecture in Tetragonal Ferroelectric Thin Films, Advanced Materials 29, 1605145 (2017). [Open Access URL]
Group(s): Rossell / Project(s): PP7
H. A. Eivari, S. A. Ghasemi, H. Tahmasbi, S. Rostami, S. Faraji, R. Rasoulkhani, S. Goedecker, M. Amsler, Two-Dimensional Hexagonal Sheet of TiO₂, Chemistry of Materials 29, 8594 (2017). [Open Access URL]
Group(s): Goedecker / Project(s): HP4
F. Evangelisti, M. Stiefel, O. Guseva, R. P. Nia, R. Hauert, E. Hack, L. P. H. Jeurgens, F. Ambrosio, A. Pasquarello, P. Schmutz, C. Cancellieri, Electronic and structural characterization of barrier-type amorphous aluminium oxide, Electrochimica Acta 224, 503 (2017).
Group(s): Cancellieri, Pasquarello / Project(s): VP2, PP7
E. Fabbri, D. F. Abbott, M. Nachtegaal, T. J. Schmidt, Operando X-ray absorption spectroscopy: A powerful tool toward water splitting catalyst development, Current Opinion in Electrochemistry 5, 20 (2017). [Open Access URL]
Group(s): Schmidt / Project(s): PP7
E. Fabbri, M. Nachtegaal, T. Binninger, X. Cheng, B. Kim, J. Durst, F. Bozza, T. Graule, R. Schäublin, L. Wiles, M. Pertoso, N. Danilovic, K. E. Ayers, T. J. Schmidt, Dynamic surface self-reconstruction is the key of highly active perovskite nano-electrocatalysts for water splitting, Nature Materials {16}, {925} (2017).
Group(s): Schmidt / Project(s): PP7
F. A. Faber, L. Hutchison, B. Huang, J. Gilmer, S. S. Schoenholz, G. E. Dahl, O. Vinyals, S. Kearnes, P. F. Riley, O. A. von Lilienfeld, Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error, Journal of Chemical Theory and Computation 13, 5255–5264 (2017). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
G. Fisicaro, L. Genovese, O. Andreussi, S. Mandal, N. N. Nair, N. Marzari, S. Goedecker, Soft-Sphere Continuum Solvation in Electronic-Structure Calculations, Journal of Chemical Theory and Computation 13, 3829–3845 (2017).[Open Access URL]
Group(s): Goedecker, Marzari / Project(s): HP3
G. Fisicaro, M. Sicher, M. Amsler, S. Saha, L. Genovese, S. Goedecker, Surface reconstruction of fluorites in vacuum and aqueous environment, Physical Review Materials 1, 033609 (2017).
Group(s): Goedecker / Project(s): HP4
J. A. Flores-Livas, A. Sanna, S. Goedecker, Accelerated materials design approaches based on structural classification: application to low enthalpy high pressure phases of SH₃ and SeH₃, Novel Superconducting Materials 3, 6–13 (2017). [Open Access URL]
Group(s): Goedecker / Project(s): HP4
A. Fluri, A. Marcolongo, V. Roddatis, A. Wokaun, D. Pergolesi, N. Marzari, T. Lippert, Enhanced Proton Conductivity in Y-Doped BaZrO₃ via Strain Engineering, Advanced Science 4, 1700467 (2017). [Open Access URL]
Group(s): Lippert, Marzari, Pergolesi / Project(s): VP2, PP7
A. Fluri, E. Gilardi, M. Karlsson, V. Roddatis, M. Bettinelli, I. E. Castelli, T. Lippert, D. Pergolesi, Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba₂In₂O₅ Thin Films, The Journal of Physical Chemistry C 121, 21797–21805 (2017). [Open Access URL]
Group(s): Lippert, Marzari, Pergolesi / Project(s): PP7, VP2
F. Giberti, M. Salvalaglio, M. Mazzotti, M. Parrinello, 1,3,5-tris(4-bromophenyl)-benzene Nucleation: From Dimers to Needle-like Clusters, Crystal Growth & Design 17, 4137 (2017). [Open Access URL]
Group(s): Parrinello / Project(s): HP4
E. Gilardi, E. Fabbri, L. Bi, J. L. M. Rupp, T. Lippert, D. Pergolesi, E. Traversa, Effect of Dopant-Host Ionic Radii Mismatch on Acceptor-Doped Barium Zirconate Microstructure and Proton Conductivity, The Journal of Physical Chemistry C 121, 9739 (2017).
Group(s): Lippert, Pergolesi / Project(s): PP7
D. Golež, L. Boehnke, H. U. R. Strand, M. Eckstein, P. Werner, Nonequilibrium GW+EDMFT: Antiscreening and Inverted Populations from Nonlocal Correlations, Physical Review Letters 118, 246402 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
D. Golze, N. Benedikter, M. Iannuzzi, J. Wilhelm, J. Hutter, Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals, The Journal of Chemical Physics146, 034105 (2017). [Open Access URL]
Group(s): Hutter / Project(s): HP3
M. Graf, G. Mette, D. Leuenberger, Y. Gurdal, M. Iannuzzi, W. Zabka, S. Schnidrig, B. Probst, J. Hutter, R. Alberto, J. Osterwalder, The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO₂(110), Nanoscale 9, 8756–8763 (2017). [Open Access URL]
Group(s): Hutter / Project(s): VP2
M. Graužinytė, S. Goedecker, J. A. Flores-Livas, Computational screening of useful hole-electron dopants in SnO₂, Chemistry of Materials 29, 10095 (2017). [Open Access URL]
Group(s): Goedecker / Project(s): HP4
D. Gresch, Q. Wu, G. W. Winkler, A. A. Soluyanov, Hidden Weyl points in centrosymmetric paramagnetic metals, New Journal of Physics 19, 035001 (2017). [Open Access URL]
Group(s): Troyer / Project(s): VP1
D. Gresch, G. Autès, O. V. Yazyev, M. Troyer, D. Vanderbilt, B. A. Bernevig, A. A. Soluyanov, Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials, Physical Review B 95, 075146 (2017).[Open Access URL]
Group(s): Troyer, Yazyev / Project(s): VP1
Y. Gurdal, J. Hutter, M. Iannuzzi, Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation, The Journal of Physical Chemistry C 121, 11416–11427 (2017).
Group(s): Hutter / Project(s): VP2
A. Hampel, C. Ederer, Interplay between breathing mode distortion and magnetic order in rare-earth nickelates RNiO₃ within DFT+U, Physical Review B 96, 165130 (2017). [Open Access URL]
Group(s): Spaldin / Project(s): VP1
A. Herrmann, Y. Murakami, M. Eckstein, P. Werner, Floquet prethermalization in the resonantly driven Hubbard model, Europhysics Letters 120, 57001 (2017). [Open Access URL]
Group(s): Werner / Project(s): DD5
Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Computational Materials Science 128, 140 (2017). [Open Access URL]
Group(s): Marzari / Project(s): PP6
F. H. Hodel, S. Luber, Dehydrogenation Free Energy of Co²⁺(aq) from Density Functional Theory-Based Molecular Dynamics, Journal of Chemical Theory and Computation 13, 974–981 (2017). [Open Access URL]
Group(s): Hutter / Project(s): VP2
F. H. Hodel, P. Deglmann, S. Luber, Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods, Journal of Chemical Theory and Computation 13, 3348–3358 (2017).
Group(s): Hutter / Project(s): VP2
B. Huang, O. A. von Lilienfeld, The "DNA" of chemistry: Scalable quantum machine learning with "amons", arXiv:1707.04146 (2017). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
D. Hügel, H. U. R. Strand, P. Werner, L. Pollet, Anisotropic Harper-Hofstadter-Mott model: Competition between condensation and magnetic fields, Physical Review B 96, 054431 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
M. Invernizzi, O. Valsson, M. Parrinello, Coarse graining from variationally enhanced sampling applied to the Ginzburg--Landau model, Proceedings of the National Academy of Science of the USA 114, 3370–3374 (2017). [Open Access URL]
Group(s): Parrinello / Project(s): HP4
O. Ivashko, N. E. Shaik, X. Lu, C. G. Fatuzzo, M. Dantz, P. G. Freeman, D. E. McNally, D. Destraz, N. B. Christensen, T. Kurosawa, N. Momono, M. Oda, C. E. Matt, C. Monney, H. M. Rønnow, T. Schmitt, J. Chang, Damped spin excitations in a doped cuprate superconductor with orbital hybridization, Physical Review B 95, 214508 (2017). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
S. Jawahery, C. M. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, B. Smit, Adsorbate-induced lattice deformation in IRMOF-74 series, Nature Communications 8, 13945 (2017).
Group(s): Smit / Project(s): VP2
S. R. Jensen, S. Saha, J. A. Flores-Livas, W. Huhn, V. Blum, S. Goedecker, L. Frediani, The Elephant in the Room of Density Functional Theory Calculations, The Journal of Physical Chemistry Letters 8, 1449–1457 (2017). [Open Access URL]
Group(s): Goedecker / Project(s): HP4, PP6
B. Kim, D. F. Abbott, X. Cheng, E. Fabbri, M. Nachtegaal, F. Bozza, I. E. Castelli, D. Lebedev, R. Schäublin, C. Copéret, T. Graule, N. Marzari, T. J. Schmidt, Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide, ACS Catalysis 7, 3245–3256 (2017). [Open Access URL]
Group(s): Marzari, Schmidt / Project(s): VP2, PP7
N. Kumar, Y. Sun, N. Xu, K. Manna, M. Yao, V. Süss, I. Leermakers, O. Young, T. Förster, M. Schmidt, H. Borrmann, B. Yan, U. Zeitler, M. Shi, C. Felser, C. Shekhar, Extremely high magnetoresistance and conductivity in the type-II Weyl semimetals WP₂ and MoP₂, Nature Communications 8, 1642 (2017). [Open Access URL]
Group(s): Shi / Project(s): PP7
D. Lebedev, M. Povia, K. Waltar, P. M. Abdala, I. E. Castelli, E. Fabbri, M. V. Blanco, A. Fedorov, C. Copéret, N. Marzari, T. J. Schmidt, Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction, Chemistry of Materials 29, 5182–5191 (2017). [Open Access URL]
Group(s): Marzari, Schmidt / Project(s): VP2, PP7
Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, B. Smit, Quantifying similarity of pore-geometry in nanoporous materials, Nature Communications 8, 15396 (2017). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): HP4
X. Lu, D. E. McNally, M. Moretti Sala, J. Terzic, M. H. Upton, D. Casa, G. Ingold, G. Cao, T. Schmitt, Doping Evolution of Magnetic Order and Magnetic Excitations in (Sr_1-xLa_x)₃Ir₂O₇, Physical Review Letters 118, 027202 (2017). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
M. Schilling, F. Hodel, S. Luber, Discovery of Open Cubane Core Structures for Biomimetic LnCo₃(OR)₄ Water Oxidation Catalysts, ChemSusChem 10, 4561 (2017).
Group(s): Hutter / Project(s): VP2
G. Manzoni, A. Crepaldi, G. Autès, A. Sterzi, F. Cilento, A. Akrap, I. Vobornik, L. Gragnaniello, P. Bugnon, M. Fonin, H. Berger, M. Zacchigna, O. V. Yazyev, F. Parmigiani, Temperature dependent non-monotonic bands shift in ZrTe₅, Journal of Electron Spectroscopy and Related Phenomena 219, 9 (2017). [Open Access URL]
Group(s): Yazyev / Project(s): VP1
A. Marcolongo, N. Marzari, Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes, Physical Review Materials 1, 025402 (2017). [Open Access URL]
Group(s): Marzari / Project(s): VP2
G. Mazzola, V. N. Smelyanskiy, M. Troyer, Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing, Physical Review B 96, 134305 (2017). [Open Access URL]
Group(s): Troyer / Project(s): HP3
G. Mazzola, S. Sorella, Accelerating ab initio Molecular Dynamics and Probing the Weak Dispersive Forces in Dense Liquid Hydrogen, Physical Review Letters 118, 015703 (2017). [Open Access URL]
Group(s): Troyer / Project(s): HP3
J. McCarty, M. Parrinello, A variational conformational dynamics approach to the selection of collective variables in metadynamics, The Journal of Chemical Physics 147, 204109 (2017). [Open Access URL]
Group(s): Parrinello / Project(s): HP4
A. Merkys, N. Mounet, A. Cepellotti, N. Marzari, S. Gražulis, G. Pizzi, A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD, Journal of Cheminformatics 9, 56 (2017). [Open Access URL]
Group(s): Marzari / Project(s): PP6
Y. Murakami, N. Tsuji, M. Eckstein, P. Werner, Nonequilibrium steady states and transient dynamics of conventional superconductors under phonon driving, Physical Review B 96, 045125 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
Y. Murakami, D. Golež, M. Eckstein, P. Werner, Photoinduced Enhancement of Excitonic Order, Physical Review Letters119, 247601 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
M. Nava, F. Palazzesi, C. Perego, M. Parrinello, Dimer Metadynamics, Journal of Chemical Theory and Computation 13, 425–430 (2017). [Open Access URL]
Group(s): Parrinello / Project(s): HP4
F. Nilsson, L. Boehnke, P. Werner, F. Aryasetiawan, Multitier self-consistent GW+EDMFT, Physical Review Materials 1, 043803 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
D. Ongari, P. G. Boyd, S. Barthel, M. Witman, M. Haranczyk, B. Smit, Accurate Characterization of the Pore Volume in Microporous Crystalline Materials, Langmuir 33, 14529 (2017). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): HP4
D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, B. Smit, Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks, The Journal of Physical Chemistry C 121, 15135 (2017).[Open Access URL]
Group(s): Smit / Project(s): HP4
F. Palazzesi, O. Valsson, M. Parrinello, Conformational Entropy as Collective Variable for Proteins, The Journal of Physical Chemistry Letters 8, 4752–4756 (2017). [Open Access URL]
Group(s): Parrinello / Project(s): HP4
J. Pelliciari, K. Ishii, M. Dantz, X. Lu, D. E. McNally, V. N. Strocov, L. Xing, X. Wang, C. Jin, H. S. Jeevan, P. Gegenwart, T. Schmitt, Local and collective magnetism of EuFe₂As₂, Physical Review B 95, 115152 (2017). [Open Access URL]
Group(s): Schmitt / Project(s): PP7
P. M. Piaggi, M. Parrinello, Entropy based fingerprint for local crystalline order, The Journal of Chemical Physics 147, 114112 (2017). [Open Access URL]
Group(s): Parrinello / Project(s): HP4
P. M. Piaggi, O. Valsson, M. Parrinello, Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations, Physical Review Letters 119, 015701 (2017).
Group(s): Parrinello / Project(s): HP4
G. Piccini, J. J. McCarty, O. Valsson, M. Parrinello, Variational Flooding Study of a S_N2 Reaction, The Journal of Physical Chemistry Letters 8, 580–583 (2017). [Open Access URL]
Group(s): Parrinello / Project(s): HP4
M. Pichler, W. Si, F. Haydous, H. Téllez, J. Druce, E. Fabbri, M. E. Kazzi, M. Döbeli, S. Ninova, U. Aschauer, A. Wokaun, D. Pergolesi, T. Lippert, LaTiO_xN_y Thin Film Model Systems for Photocatalytic Water Splitting: Physicochemical Evolution of the Solid-Liquid Interface and the Role of the Crystallographic Orientation, Advanced Functional Materials 27, 1605690 (2017).
Group(s): Aschauer, Lippert / Project(s): PP7
M. Pichler, J. Szlachetko, I. E. Castelli, N. Marzari, M. Döbeli, A. Wokaun, D. Pergolesi, T. Lippert, Determination of Conduction and Valence Band Electronic Structure of LaTiO_xN_y Thin Film, ChemSusChem 10, 2099 (2017). [Open Access URL]
Group(s): Lippert, Marzari / Project(s): PP7
A. Pisoni, R. Gaál, A. Zeugner, V. Falkowski, A. Isaeva, H. Huppertz, G. Autès, O. V. Yazyev, L. Forró, Pressure effect and superconductivity in the β-Bi₄I₄ topological insulator, Physical Review B 95, 235149 (2017). [Open Access URL]
Group(s): Yazyev / Project(s): VP1
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. B. Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. D. Corso, S. de Gironcoli, P. Delugas, R. A. D. Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H. Ko, A. Kokalj, E. K. cükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Advanced capabilities for materials modelling with Quantum ESPRESSO, Journal of Physics: Condensed Matter 29, 465901 (2017). [Open Access URL]
Group(s): Marzari / Project(s): PP6
R. Ramakrishnan, O. A. von Lilienfeld, Machine Learning, Quantum Chemistry, and Chemical Space, 30, 225–256 (2017).
Group(s): von Lilienfeld / Project(s): HP5
J. Ruppen, J. Teyssier, I. Ardizzone, O. E. Peil, S. Catalano, M. Gibert, J. Triscone, A. Georges, D. van der Marel, Impact of antiferromagnetism on the optical properties of rare-earth nickelates, Physical Review B 96, 045120 (2017). [Open Access URL]
Group(s): Georges, van der Marel / Project(s): VP1, PP7
V. V. Rybkin, J. VandeVondele, Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties, The Journal of Physical Chemistry Letters 8, 1424–1428 (2017). [Open Access URL]
Group(s): VandeVondele / Project(s): HP3
S. Saha, L. Genovese, S. Goedecker, Metastable exohedrally decorated Borospherene B₄₀, Scientific Reports 7, 7618 (2017). [Open Access URL]
Group(s): Goedecker / Project(s): HP4
K. Saravanan, J. R. Kitchin, O. A. von Lilienfeld, J. A. Keith, Alchemical Predictions for Computational Catalysis: Potential and Limitations, The Journal of Physical Chemistry Letters 8, 5002–5007 (2017). [Open Access URL]
Group(s): von Lilienfeld / Project(s): HP5
M. Schüler, P. Werner, Tracing the nonequilibrium topological state of Chern insulators, Physical Review B 96, 155122 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
P. Seth, O. E. Peil, L. Pourovskii, M. Betzinger, C. Friedrich, O. Parcollet, S. Biermann, F. Aryasetiawan, A. Georges, Renormalization of effective interactions in a negative charge transfer insulator, Physical Review B 96, 205139 (2017).[Open Access URL]
Group(s): Georges / Project(s): VP1
H. Shinaoka, E. Gull, P. Werner, Continuous-time hybridization expansion quantum impurity solver for multi-orbital systems with complex hybridizations, Computer Physics Communications (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
P. Shinde, O. Gröning, S. Wang, P. Ruffieux, C. A. Pignedoli, R. Fasel, D. Passerone, Stability of edge magnetism in functionalized zigzag graphene nanoribbons, Carbon 124, 123–132 (2017). [Open Access URL]
Group(s): Passerone / Project(s): VP2
W. Si, D. Pergolesi, F. Haydous, A. Fluri, A. Wokaun, T. Lippert, Investigating the behavior of various cocatalysts on LaTaON₂ photoanode for visible light water splitting, Physical Chemistry Chemical Physics 19, 656 (2017).
Group(s): Lippert, Pergolesi / Project(s): PP7
T. Sohier, M. Gibertini, M. Calandra, F. Mauri, N. Marzari, Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials, Nano Letters 17, 3758 (2017). [Open Access URL]
Group(s): Marzari / Project(s): VP2
F. Song, R. Moré, M. Schilling, G. Smolentsev, N. Azzaroli, T. Fox, S. Luber, G. R. Patzke, Co₄O₄ and Co_xNi_4-xO₄ Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides, Journal of the American Chemical Society139, 14198–14208 (2017). [Open Access URL]
Group(s): Hutter, Smolentsev / Project(s): VP2, PP7
H. U. R. Strand, D. Golež, M. Eckstein, P. Werner, Hund's coupling driven photocarrier relaxation in the two-band Mott insulator, Physical Review B 96, 165104 (2017). [Open Access URL]
Group(s): Werner / Project(s): HP3
D. Sutter, C. G. Fatuzzo, S. Moser, M. Kim, R. Fittipaldi, A. Vecchione, V. Granata, Y. Sassa, F. Cossalter, G. Gatti, M. Grioni, H. M. Rønnow, N. C. Plumb, C. E. Matt, M. Shi, M. Hoesch, T. K. Kim, T. Chang, H. Jeng, C. Jozwiak, A. Bostwick, E. Rotenberg, A. Georges, T. Neupert, J. Chang, Hallmarks of Hunds coupling in the Mott insulator Ca₂RuO₄, Nature Communications 8, 15176 EP– (2017). [Open Access URL]
Group(s): Georges, Shi / Project(s): VP1
O. A. Syzgantseva, M. Saliba, M. Grätzel, U. Röthlisberger, Stabilization of the Perovskite Phase of Formamidinium Lead Triodide by Methylammonium, Cs, and/or Rb Doping, The Journal of Physical Chemistry Letters 8, 1191–1196 (2017).
Group(s): Roethlisberger / Project(s): VP2
M. Taddei, D. Tiana, N. Casati, J. A. van Bokhoven, B. Smit, M. Ranocchiari, Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations, Physical Chemistry Chemical Physics 19, 1551 (2017).
Group(s): Ranocchiari, Smit / Project(s): VP2
L. Talirz, H. Söde, T. Dumslaff, S. Wang, J. R. Sanchez-Valencia, J. Liu, P. Shinde, C. A. Pignedoli, L. Liang, V. Meunier, N. C. Plumb, M. Shi, X. Feng, A. Narita, K. Müllen, R. Fasel, P. Ruffieux, On-Surface Synthesis and Characterization of 9-Atom Wide Armchair Graphene Nanoribbons, ACS Nano 11, 1380–1388 (2017).
Group(s): Passerone / Project(s): VP2
J. I. Urgel, H. Hayashi, M. Di Giovannantonio, C. A. Pignedoli, S. Mishra, O. Deniz, M. Yamashita, T. Dienel, P. Ruffieux, H. Yamada, R. Fasel, On-Surface Synthesis of Heptacene Organometallic Complexes, Journal of the American Chemical Society 139, 11658–11661 (2017).
Group(s): Passerone / Project(s): VP2
J. Wiktor, F. Ambrosio, A. Pasquarello, Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water, The Journal of Chemical Physics 147, 216101 (2017).
Group(s): Pasquarello / Project(s): VP2, DD4
J. Wiktor, F. Bruneval, A. Pasquarello, Partial molar volumes of aqua ions from first principles, Journal of Chemical Theory and Computation 13, 3427 (2017).
Group(s): Pasquarello / Project(s): VP2
J. Wiktor, U. Röthlisberger, A. Pasquarello, Predictive determination of band gaps of inorganic halide perovskites, The Journal of Physical Chemistry Letters 8, 5507–5512 (2017).
Group(s): Pasquarello, Roethlisberger / Project(s): VP2
J. Wiktor, I. Reshetnyak, F. Ambrosio, A. Pasquarello, Comprehensive modeling of the band gap and absorption spectrum of BiVO₄, Physical Review Materials 1, 022401 (2017). [Open Access URL]
Group(s): Pasquarello / Project(s): VP2
J. Wilhelm, J. Hutter, Periodic GW calculations in the Gaussian and plane-waves scheme, Physical Review B 95, 235123 (2017).
Group(s): Hutter / Project(s): HP3
G. W. Winkler, D. Varjas, R. Skolasinski, A. A. Soluyanov, M. Troyer, M. Wimmer, Orbital Contributions to the Electron g Factor in Semiconductor Nanowires, Physical Review Letters 119, 037701 (2017). [Open Access URL]
Group(s): Troyer / Project(s): VP1
R. C. Xiao, P. L. Gong, Q. S. Wu, W. J. Lu, M. J. Wei, J. Y. Li, H. Y. Lv, X. Luo, P. Tong, X. B. Zhu, Y. P. Sun, Manipulation of type-I and type-II Dirac points in PdTe₂ superconductor by external pressure, Physical Review B 96, 075101 (2017).[Open Access URL]
Group(s): Troyer / Project(s): VP1
N. Xu, G. Autès, C. E. Matt, B. Q. Lv, M. Y. Yao, F. Bisti, V. N. Strocov, D. Gawryluk, E. Pomjakushina, K. Conder, N. C. Plumb, M. Radovic, T. Qian, O. V. Yazyev, J. Mesot, H. Ding, M. Shi, Distinct Evolutions of Weyl Fermion Quasiparticles and Fermi Arcs with Bulk Band Topology in Weyl Semimetals, Physical Review Letters 118, 106406 (2017). [Open Access URL]
Group(s): Shi, Yazyev / Project(s): PP7, VP1
R. Yu, Q. Wu, Z. Fang, H. Weng, From Nodal Chain Semimetal to Weyl Semimetal in HfC, Physical Review Letters 119, 036401 (2017). [Open Access URL]
Group(s): Troyer / Project(s): VP1
W. Zhang, Q. Wu, L. Zhang, S. Cheong, A. A. Soluyanov, W. Wu, Quasiparticle interference of surface states in the type-II Weyl semimetal WTe₂, Physical Review B 96, 165125 (2017). [Open Access URL]
Group(s): Troyer / Project(s): VP1