| 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 | 4820 | 2017 |
| Revised self-consistent continuum solvation in electronic-structure calculations O Andreussi, I Dabo, N Marzari The Journal of chemical physics 136 (6), 064102, 2012 | 409 | 2012 |
| Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations SP Ong, O Andreussi, Y Wu, N Marzari, G Ceder Chemistry of Materials 23 (11), 2979-2986, 2011 | 386 | 2011 |
| Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction J Huang, N Hörmann, E Oveisi, A Loiudice, GL De Gregorio, O Andreussi, ... Nature Communications 9 (1), 3117, 2018 | 225 | 2018 |
| Grand canonical simulations of electrochemical interfaces in implicit solvation models NG Hörmann, O Andreussi, N Marzari The Journal of chemical physics 150 (4), 041730, 2019 | 115 | 2019 |
| An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O … Y Katayama, F Nattino, L Giordano, J Hwang, RR Rao, O Andreussi, ... The Journal of Physical Chemistry C 123 (10), 5951-5963, 2018 | 110 | 2018 |
| A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments G Fisicaro, L Genovese, O Andreussi, N Marzari, S Goedecker The Journal of chemical physics 144 (1), 014103, 2016 | 101 | 2016 |
| Self-consistent continuum solvation (SCCS): The case of charged systems C Dupont, O Andreussi, N Marzari The Journal of Chemical Physics 139 (21), 214110, 2013 | 99 | 2013 |
| Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape O Andreussi, S Corni, B Mennucci, J Tomasi The Journal of chemical physics 121 (20), 10190-10202, 2004 | 84 | 2004 |
| Electrostatics of solvated systems in periodic boundary conditions O Andreussi, N Marzari Physical Review B 90 (24), 245101, 2014 | 78 | 2014 |
| Soft-sphere continuum solvation in electronic-structure calculations G Fisicaro, L Genovese, O Andreussi, S Mandal, NN Nair, N Marzari, ... Journal of chemical theory and computation 13 (8), 3829-3845, 2017 | 77 | 2017 |
| Continuum models of the electrochemical diffuse layer in electronic-structure calculations F Nattino, M Truscott, N Marzari, O Andreussi The Journal of chemical physics 150 (4), 041722, 2019 | 61 | 2019 |
| Identifying, by first-principles simulations, Cu [amyloid-β] species making Fenton-type reactions in Alzheimer’s disease G La Penna, C Hureau, O Andreussi, P Faller The journal of physical chemistry B 117 (51), 16455-16467, 2013 | 58 | 2013 |
| Classical force fields tailored for QM applications: Is it really a feasible strategy? O Andreussi, IG Prandi, M Campetella, G Prampolini, B Mennucci Journal of Chemical Theory and Computation 13 (10), 4636-4648, 2017 | 54 | 2017 |
| Carotenoids and light-harvesting: from DFT/MRCI to the Tamm–Dancoff approximation O Andreussi, S Knecht, CM Marian, J Kongsted, B Mennucci Journal of chemical theory and computation 11 (2), 655-666, 2015 | 54 | 2015 |
| Solvent-aware interfaces in continuum solvation O Andreussi, NG Hormann, F Nattino, G Fisicaro, S Goedecker, N Marzari Journal of chemical theory and computation 15 (3), 1996-2009, 2019 | 47 | 2019 |
| Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water NG Hörmann, Z Guo, F Ambrosio, O Andreussi, A Pasquarello, N Marzari npj Computational Materials 5 (1), 100, 2019 | 41 | 2019 |
| Plasmon-controlled light-harvesting: Design rules for biohybrid devices via multiscale modeling O Andreussi, A Biancardi, S Corni, B Mennucci Nano letters 13 (9), 4475-4484, 2013 | 41 | 2013 |
| Transport properties of room-temperature ionic liquids from classical molecular dynamics O Andreussi, N Marzari The Journal of Chemical Physics 137 (4), 044508, 2012 | 41 | 2012 |
| Catalytic activity and stability of two-dimensional materials for the hydrogen evolution reaction N Karmodak, O Andreussi ACS Energy Letters 5 (3), 885-891, 2020 | 40 | 2020 |
Nicola MarzariChair of Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne (EPFL)Verified email at epfl.ch
