Erratum: Thermal Transport in Crystals as a Kinetic Theory of Relaxons [Phys. Rev. X 6, 041013 (2016)]

by Andrea Cepellotti, Nicola Marzari
Published 2020-10-01

Thermal Transport in Crystals as a Kinetic Theory of Relaxons

by Andrea Cepellotti, Nicola Marzari
Published 2016-10-01

Generalization of Fourier’s Law into Viscous Heat Equations

by Michele Simoncelli, Nicola Marzari, Andrea Cepellotti
Published 2020-01-01

Koopmans-Compliant Spectral Functionals for Extended Systems

by Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti, Nicola Marzari
Published 2018-05-01

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions

by Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari, Michael Nolan, Enrico Traversa
Published 2016-08-01

Performance of arsenene and antimonene double-gate MOSFETs from first principles

by Giovanni Pizzi, Marco Gibertini, Elias Dib, Nicola Marzari, Giuseppe Iannaccone, Gianluca Fiori
Published 2016-08-01

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

by Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
Published 2017-11-01

Enhanced Electron-Phonon Interaction in Multivalley Materials

by Thibault Sohier, Evgeniy Ponomarev, Marco Gibertini, Helmuth Berger, Nicola Marzari, Nicolas Ubrig, Alberto F. Morpurgo
Published 2019-08-01

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

by Jianfeng Huang, Nicolas Hörmann, Emad Oveisi, Anna Loiudice, Gian Luca De Gregorio, Oliviero Andreussi, Nicola Marzari, Raffaella Buonsanti
Published 2018-08-01

Common workflows for computing material properties using different quantum engines

by Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi
Published 2021-08-01

OPTIMADE, an API for exchanging materials data

by Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Published 2021-08-01

Extending the predictive power and scope of electronic structure theory and quantum transport

by Poilvert, Nicolas (Nicolas Alain Pierre-Yves)
Published 2012

First-principles modeling of the amyloid-forming peptide GNNQQNY

by Li, Chen, S.B. Massachusetts Institute of Technology
Published 2008

Thermal conductivity from first-principles in bulk, disordered, and nanostructured materials

by Garg, Jivtesh
Published 2011

Aqueous systems from first-principles : structure, dynamics and electron-transfer reactions

by Sit, Patrick Hoi Land
Published 2007

Exploring kinetics and thermodynamics in fast-ion conductors and hydrogen-storage materials using ab-initio molecular dynamics

by Wood, Brandon C. (Brandon Christopher)
Published 2008

Dielectric response and interactions in low-dimensional carbon materials from first principles calculations

by Kozinsky, Boris, 1978-
Published 2009

A multiscale study of atomic interactions in the electrochemical double layer applied to electrocatalysis

by Bonnet, Nicéphore
Published 2013

Molecular-scale devices from first principles

by Singh-Miller, Nicholas E. (Nicholas Edward)
Published 2010

Electronic structure and quantum conductance of nanostructures

by Lee, Young-Su, Ph. D. Massachusetts Institute of Technology
Published 2007