2014

D. J. Adams, S. Chappellet, F. Lincker, M. Ibn-Elhaj, B. Watts, M. Iannuzzi, D. S. Jung, C. A. Pignedoli, D. Passerone, Identifying Photoreaction Products in Cinnamate-Based Photoalignment Materials, The Journal of Physical Chemistry C 118, 15422 (2014).
Group(s): Passerone / Project(s): VP2
O. Andreussi, N. Marzari, Electrostatics of solvated systems in periodic boundary conditions, Physical Review B 90, 245101 (2014).
Group(s): Marzari / Project(s): VP2
A. Benassi, A. Vanossi, C. A. Pignedoli, D. Passerone, E. Tosatti, Does rotational melting make molecular crystal surfaces more slippery?, Nanoscale 6, 13163 (2014).
Group(s): Passerone / Project(s): VP2
N. Bonnet, I. Dabo, N. Marzari, Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies, Electrochimica Acta 121, 210 (2014).
Group(s): Marzari / Project(s): VP2
N. Bonnet, N. Marzari, Static Dielectric Permittivity of Ice from First Principles, Physical Review Letters 113, 245501 (2014).
Group(s): Marzari / Project(s): VP2
G. Borghi, A. Ferretti, N. L. Nguyen, I. Dabo, N. Marzari, Koopmans-compliant functionals and their performance against reference molecular data, Physical Review B 90, 075135 (2014).
Group(s): Marzari / Project(s): HP3, VP2
U. Borštnik, J. VandeVondele, V. Weber, J. Hutter, Sparse matrix multiplication: The distributed block-compressed sparse row library, Parallel Computing 40, 47 (2014).
Group(s): Hutter, VandeVondele / Project(s): HP3
E. Bozkurt, N. Ashari, N. Browning, E. Brunk, P. Campomanes, M. A. S. Perez, U. Rothlisberger, Lessons from Nature: Computational Design of Biomimetic Compounds and Processes, CHIMIA 68, 642–647 (2014).
Group(s): Roethlisberger / Project(s): VP2
S. Bruzzone, G. Iannaccone, N. Marzari, G. Fiori, An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices, IEEE Transactions on Electron Devices 61, 48 (2014).
Group(s): Marzari / Project(s): PP6
J. Cai, C. A. Pignedoli, L. Talirz, P. Ruffieux, H. Söde, L. Liang, V. Meunier, R. Berger, R. Li, X. Feng, K. Müllen, R. Fasel, Graphene nanoribbon heterojunctions, Nature Nanotechnology 9, 896 (2014).
Group(s): Passerone / Project(s): VP2
K. Y. S. Chang, O. A. von Lilienfeld, Quantum Mechanical Treatment of Variable Molecular Composition: From `Alchemical' Changes of State Functions to Rational Compound Design, CHIMIA International Journal for Chemistry 68, 602 (2014).
Group(s): von Lilienfeld / Project(s): HP4
W. Chen, A. Pasquarello, Band-edge positions in GW: Effects of starting point and self-consistency, Physical Review B 90, 165133 (2014).
Group(s): Pasquarello / Project(s): VP2
I. Chu, A. Kozhevnikov, T. C. Schulthess, H. Cheng, All-electron GW quasiparticle band structures of group 14 nitride compounds, The Journal of Chemical Physics 141, 044709 (2014).
Group(s): Schulthess / Project(s): PP6
I. Dabo, A. Ferretti, N. Marzari, Piecewise Linearity and Spectroscopic Properties from Koopmans-Compliant Functionals, Topics in Current Chemistry 347, 193 (2014).
Group(s): Marzari / Project(s): HP3, VP2
R. Denk, M. Hohage, P. Zeppenfeld, J. Cai, C. A. Pignedoli, H. Söde, R. Fasel, X. Feng, K. Müllen, S. Wang, D. Prezzi, A. Ferretti, A. Ruini, E. Molinari, P. Ruffieux, Exciton-dominated optical response of ultra-narrow graphene nanoribbons, Nature Communications 5, 4253 (2014).
Group(s): Passerone / Project(s): VP2
A. Ferretti, I. Dabo, M. Cococcioni, N. Marzari, Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals, Physical Review B 89, 195134 (2014).
Group(s): Marzari / Project(s): HP3, VP2
G. Fugallo, A. Cepellotti, L. Paulatto, M. Lazzeri, N. Marzari, F. Mauri, Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths, Nano Letters 14, 6109 (2014).
Group(s): Marzari / Project(s): VP2, PP6
R. Gaspari, R. Erni, Y. Arroyo, M. Parlinska-Wojtan, J. Dshemuchadse, C. A. Pignedoli, D. Passerone, P. Schmutz, A. Beni, Real space crystallography of a complex metallic alloy: high-angle annular dark-field scanning transmission electron microscopy of o-Al₄(Cr,Fe), Journal of Applied Crystallography 47, 1026 (2014).
Group(s): Passerone / Project(s): VP2
P. Gasparotto, M. Ceriotti, Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond, The Journal of Chemical Physics 141, 174110 (2014).
Group(s): Ceriotti / Project(s): HP4
M. Gibertini, G. Pizzi, N. Marzari, Engineering polar discontinuities in honeycomb lattices, Nature Communications 5, 5157 (2014).
Group(s): Marzari / Project(s): VP2
M. Gibertini, F. M. D. Pellegrino, N. Marzari, M. Polini, Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides, Physical Review B 90, 245411 (2014).
Group(s): Marzari / Project(s): VP2
L. Huang, T. Ayral, S. Biermann, P. Werner, Extended dynamical mean-field study of the Hubbard model with long-range interactions, Physical Review B 90, 195114 (2014).
Group(s): Werner / Project(s): HP3
R. Jaafar, C. A. Pignedoli, G. Bussi, K. Aït-Mansour, O. Groening, T. Amaya, T. Hirao, R. Fasel, P. Ruffieux, Bowl Inversion of Surface-Adsorbed Sumanene, Journal of the American Chemical Society 136, 13666 (2014).
Group(s): Passerone / Project(s): VP2
C. Karageorgaki, D. Passerone, K. Ernst, Chiral reconstruction of Cu(110) after adsorption of fumaric acid, Surface Science 629, 75 (2014).
Group(s): Passerone / Project(s): VP2
S. Mathew, A. Yella, P. Gao, R. Humphry-Baker, B. F. E. Curchod, N. Ashari-Astani, I. Tavernelli, U. Rothlisberger, M. K. Nazeeruddin, M. Grätzel, Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers, Nature Chemistry 6, 242 (2014).
Group(s): Roethlisberger / Project(s): VP2
K. Meier, T. Laino, A. Curioni, Solid-State Electrolytes: Revealing the Machanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations, The Journal of Physical Chemistry C 118, 6668 (2014).
Group(s): Curioni / Project(s): VP2
S. Meloni, G. Palermo, N. Ashari Astani, B. F. E. Curchod, M. Graetzel, U. Roethlisberger, Valence and conduction bands engineering in halide perovskites for solar cell applications, arXiv:1412.3659 (2014).
Group(s): Roethlisberger / Project(s): VP2
A. A. Mostofi, J. R. Yates, G. Pizzi, Y. Lee, I. Souza, D. Vanderbilt, N. Marzari, An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, Computer Physics Communications 185, 2309 (2014).
Group(s): Marzari / Project(s): PP6
C. Park, N. Bonini, T. Sohier, G. Samsonidze, B. Kozinsky, M. Calandra, F. Mauri, N. Marzari, Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene, Nano Letters 14, 1113 (2014).
Group(s): Marzari / Project(s): PP6, VP2
O. E. Peil, M. Ferrero, A. Georges, Orbital polarization in strained LaNiO₃: Structural distortions and correlation effects, Physical Review B 90, 045128 (2014).
Group(s): Georges / Project(s): VP1
G. Pizzi, D. Volja, B. Kozinsky, M. Fornari, N. Marzari, An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis, Computer Physics Communications 185, 2311 (2014).
Group(s): Marzari / Project(s): PP6
G. Pizzi, D. Volja, B. Kozinsky, M. Fornari, N. Marzari, BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis, Computer Physics Communications 185, 422 (2014).
Group(s): Marzari / Project(s): PP6
J. Prinz, C. A. Pignedoli, Q. S. Stöckl, M. Armbrüster, H. Brune, O. Gröning, R. Widmer, D. Passerone, Adsorption of Small Hydrocarbons on the Three-Fold PdGa Surfaces: The Road to Selective Hydrogenation, Journal of the American Chemical Society 136, 11792 (2014).
Group(s): Passerone / Project(s): VP2
J. Prinz, R. Gaspari, Q. S. Stöckl, P. Gille, M. Armbrüster, H. Brune, O. Gröning, C. A. Pignedoli, D. Passerone, R. Widmer, Ensemble Effect Evidenced by CO Adsorption on the 3-Fold PdGa Surfaces, The Journal of Physical Chemistry C 118, 12260 (2014).
Group(s): Passerone / Project(s): VP2
R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. von Lilienfeld, Quantum chemistry structures and properties of 134 kilo molecules, Scientific Data 1, 140022 (2014).
Group(s): von Lilienfeld / Project(s): HP4
T. Sohier, M. Calandra, C. Park, N. Bonini, N. Marzari, F. Mauri, Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation, Physical Review B 90, 125414 (2014).
Group(s): Marzari / Project(s): PP6, VP2
P. Staar, T. Maier, T. C. Schulthess, Two-particle correlations in a dynamic cluster approximation with continuous momentum dependence: Superconductivity in the two-dimensional Hubbard model, Physical Review B 89, 195133 (2014).
Group(s): Schulthess / Project(s): PP6
D. Stricker, J. Mravlje, C. Berthod, R. Fittipaldi, A. Vecchione, A. Georges, D. van der Marel, Optical Response of Sr₂RuO₄ Reveals Universal Fermi-Liquid Scaling and Quasiparticles Beyond Landau Theory, Physical Review Letters 113, 087404 (2014).
Group(s): Georges / Project(s): VP1
A. Subedi, O. E. Peil, A. Georges, A low energy description of the metal-insulator transition in the rare-earth nickelates, arXiv:1410.2830 (2014).
Group(s): Georges / Project(s): VP1
O. Valsson, M. Parrinello, Variational Approach to Enhanced Sampling and Free Energy Calculations, Physical Review Letters 113, 090601 (2014).
Group(s): Parrinello / Project(s): HP4
L. Wang, M. Troyer, Renyi Entanglement Entropy of Interacting Fermions Calculated Using the Continuous-Time Quantum Monte Carlo Method, Physical Review Letters 113, 110401 (2014).
Group(s): Troyer / Project(s): VP1, HP3