| Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017 | 7976 | 2017 |
| Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ... J. Chem. Phys. 152, 154105, 2020 | 1425 | 2020 |
| Hubbard parameters from density-functional perturbation theory I Timrov, N Marzari, M Cococcioni Physical Review B 98 (8), 085127, 2018 | 295 | 2018 |
| Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations I Timrov, N Marzari, M Cococcioni Physical Review B 103 (4), 045141, 2021 | 157 | 2021 |
| Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps NE Kirchner-Hall, W Zhao, Y Xiong, I Timrov, I Dabo Applied Sciences 11 (5), 2395, 2021 | 134 | 2021 |
| Coherent phonon coupling to individual Bloch states in photoexcited bismuth E Papalazarou, J Faure, J Mauchain, M Marsi, A Taleb-Ibrahimi, ... Physical review letters 108 (25), 256808, 2012 | 113 | 2012 |
| HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory I Timrov, N Marzari, M Cococcioni Computer Physics Communications 279, 108455, 2022 | 96 | 2022 |
| Self-consistent DFT+ + study of oxygen vacancies in SrTiO C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer Phys. Rev. Research 2 (2), 023313, 2020 | 86 | 2020 |
| Direct observation of electron thermalization and electron-phonon coupling in photoexcited bismuth J Faure, J Mauchain, E Papalazarou, M Marsi, D Boschetto, I Timrov, ... Physical Review B—Condensed Matter and Materials Physics 88 (7), 075120, 2013 | 71 | 2013 |
| Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials A Floris, I Timrov, B Himmetoglu, N Marzari, S de Gironcoli, M Cococcioni Phys. Rev. B 101 (6), 064305, 2020 | 69 | 2020 |
| turboEELS—A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville–Lanczos approach to time-dependent density … I Timrov, N Vast, R Gebauer, S Baroni Computer Physics Communications 196, 460-469, 2015 | 69 | 2015 |
| Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution X Ge, I Timrov, S Binnie, A Biancardi, A Calzolari, S Baroni The Journal of Physical Chemistry A 119 (16), 3816-3822, 2015 | 57 | 2015 |
| Self-consistent site-dependent DFT+ study of stoichiometric and defective SrMnO C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer Physical Review B 99 (9), 094102, 2019 | 52 | 2019 |
| Ab Initio Electron-Phonon Interactions in Correlated Electron Systems JJ Zhou, J Park, I Timrov, A Floris, M Cococcioni, N Marzari, M Bernardi Physical review letters 127 (12), 126404, 2021 | 48 | 2021 |
| Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory IT Nathalie Vast, Ralph Gebauer, Stefano Baroni Physical Review B 88, 064301, 2013 | 47 | 2013 |
| Thermalization of photoexcited carriers in bismuth investigated by time-resolved terahertz spectroscopy and ab initio calculations I Timrov, T Kampfrath, J Faure, N Vast, CR Ast, C Frischkorn, M Wolf, ... Physical Review B—Condensed Matter and Materials Physics 85 (15), 155139, 2012 | 47 | 2012 |
| Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen Y Xiong, QT Campbell, J Fanghanel, CK Badding, H Wang, ... Energy & Environmental Science 14 (4), 2335-2348, 2021 | 38 | 2021 |
| Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds I Timrov, F Aquilante, L Binci, M Cococcioni, N Marzari Physical Review B 102 (23), 235159, 2020 | 38 | 2020 |
| Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals I Timrov, F Aquilante, M Cococcioni, N Marzari Phys. Rev. X Energy 1 (3), 033003, 2022 | 27 | 2022 |
| Spin dynamics from time-dependent density functional perturbation theory T Gorni, I Timrov, S Baroni Eur. Phys. J. B 91, 249, 2018 | 27 | 2018 |
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Verified email at epfl.ch
