OA
Oliviero Andreussi
physics.chem-phcond-mat.mtrl-sciphysics.comp-phcond-mat.softModels, MolecularMolecular Dynamics SimulationQuantum Theorycarotenoidscontinuum modelsdensity functional calculations
On Valency
published · living versionsW_fbt2d27a·v1 · currentpublished
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
with Yu Katayama, Francesco Nattino, Livia Giordano, Jonathan Hwang +3
1 version
Preprints & journals
41 papers in the corpus · 2004–2026The Electrical Double Layer in Batteries-Perspective on Complex Electrolytes and Future Directions10.26434/chemrxiv.15010380/v1 · Corey M. Efaw, Xi Tan, Joshua A. Russell et al.2026 · 0 citationsChemRxiv
QEpy: Quantum ESPRESSO in Python10.26434/chemrxiv.15008640/v1 · Xuecheng Shao, Aniket Mandal, Oliviero Andreussi et al.2026 · 0 citationsChemRxiv
Reactive Molecular Dynamics of Hydrogen Evolution at Charged Interfaces Using Machine Learning Potentials10.26434/chemrxiv.15006079/v1 · Md Sharif Khan, Oliviero Andreussi2026 · 0 citationsChemRxiv
Coupling all-electron full-potential density functional theory with grid-based continuum embeddings.41123134 · Filser, Jakob, Bainglass, Edan, Reuter, Karsten et al.2025 · 0 citationsThe Journal of chemical physics. 2025;163(16)
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems.41091510 · Chen, Xin, Martinez B, Jessica A, Shao, Xuecheng et al.2025 · 4 citationsJournal of chemical theory and computation. 2025;21(20):10340-10352
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory2509.10307v2 · Mouyi Weng, Nic'ephore Bonnet, Oliviero Andreussi et al.2025 · 1 citationnpj Computational Materials (2026)
Critical Composition Window for Co–P Bulk Metallic Glasses Revealed by Machine-Learned Interatomic Potentials10.26434/chemrxiv-2025-vl9mj · Md Sharif Khan, Bourgeois Gadjagboui, Oliviero Andreussi2025 · 2 citationsChemRxiv
Automating the Analysis of Substrate Reactivity through Environment Interaction Mapping.40437800 · da Silva, Thiago H, Lu, Jalen, Cortright, Zayah et al.2025 · 1 citationJournal of chemical information and modeling. 2025;65(11):5395-5410
Computational Exploration of Ni-P Bulk Metallic Glasses via Machine Learning Potentials10.26434/chemrxiv-2025-grvb3 · Md Sharif Khan, Nongnuch Artrith, Oliviero Andreussi2025 · 0 citationsChemRxiv
Soft-sphere continuum solvation models for nonaqueous solvents.38112395 · Si, Pradip, Jayanth, Ajay, Andreussi, Oliviero2024 · 2 citationsJournal of computational chemistry. 2024;45(11):719-737
Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach.37728202 · M, Vasanthapandiyan, Singh, Shagun, Bononi, Fernanda et al.2023 · 24 citationsThe Journal of chemical physics. 2023;159(11)
Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings.37526159 · Medrano, G, Bainglass, E, Andreussi, O2023 · 0 citationsThe Journal of chemical physics. 2023;159(5)
Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations.33107295 · Bononi, Fernanda C, Chen, Zekun, Rocca, Dario et al.2020 · 50 citationsThe journal of physical chemistry. A. 2020;124(44):9288-9298
Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution.32671365 · Hullar, Ted, Bononi, Fernanda C, Chen, Zekun et al.2020 · 35 citationsEnvironmental science. Processes & impacts. 2020;22(8):1666-1677
Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations.31580667 · Nattino, Francesco, Dupont, Céline, Marzari, Nicola et al.2019 · 15 citationsJournal of chemical theory and computation. 2019;15(11):6313-6322
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates1904.11299v1 · Yu Katayama, Francesco Nattino, Livia Giordano et al.2019 · 329 citationsJ. Phys. Chem. C 123, 5951 (2019)on Valency
Field-Aware Interfaces in Continuum Solvation.30943719 · Truscott, Matthew, Andreussi, Oliviero2020 · 20 citationsThe journal of physical chemistry. B. 2019;123(16):3513-3524
Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water1904.02039v1 · Nicolas G. Hormann, Zhendong Guo, Francesco Ambrosio et al.2019 · 1 citationarXiv
Solvent-Aware Interfaces in Continuum Solvation.30682250 · Andreussi, Oliviero, Hörmann, Nicolas Georg, Nattino, Francesco et al.2019 · 74 citationsJournal of chemical theory and computation. 2019;15(3):1996-2009
Continuum models of the electrochemical diffuse layer in electronic-structure calculations.30709273 · Nattino, Francesco, Truscott, Matthew, Marzari, Nicola et al.2019 · 89 citationsThe Journal of chemical physics. 2019;150(4):041722
Grand canonical simulations of electrochemical interfaces in implicit solvation models.30709280 · Hörmann, Nicolas G, Andreussi, Oliviero, Marzari, Nicola2019 · 207 citationsThe Journal of chemical physics. 2019;150(4):041730
Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction.30082872 · Huang, Jianfeng, Hörmann, Nicolas, Oveisi, Emad et al.2018 · 420 citationsNature communications. 2018;9(1):3117
Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?28910099 · Andreussi, Oliviero, Prandi, Ingrid G, Campetella, Marco et al.2018 · 57 citationsJournal of chemical theory and computation. 2017;13(10):4636-4648
Advanced capabilities for materials modelling with Quantum ESPRESSO1709.10010v1 · P. Giannozzi, O. Andreussi, T. Brumme et al.2017 · 8,941 citationsJ. Phys.: Condens. Matter 29, 465901 (2017)
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.28628316 · Fisicaro, Giuseppe, Genovese, Luigi, Andreussi, Oliviero et al.2018 · 94 citationsJournal of chemical theory and computation. 2017;13(8):3829-3845
Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111).27544118 · Montemore, Matthew M, Andreussi, Oliviero, Medlin, J Will2017 · 26 citationsThe Journal of chemical physics. 2016;145(7):074702
Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids.26748488 · Prandi, Ingrid G, Viani, Lucas, Andreussi, Oliviero et al.2016 · 48 citationsJournal of computational chemistry. 2016;37(11):981-91
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.26747797 · Fisicaro, G, Genovese, L, Andreussi, O et al.2016 · 119 citationsThe Journal of chemical physics. 2016;144(1):014103
Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation.26579601 · Andreussi, Oliviero, Knecht, Stefan, Marian, Christel M et al.2016 · 52 citationsJournal of chemical theory and computation. 2015;11(2):655-66
Self-consistent continuum solvation for optical absorption of complex molecular systems in solution.25612693 · Timrov, Iurii, Andreussi, Oliviero, Biancardi, Alessandro et al.2015 · 24 citationsThe Journal of chemical physics. 2015;142(3):034111
Plasmon enhanced light harvesting: multiscale modeling of the FMO protein coupled with gold nanoparticles.25419640 · Andreussi, Oliviero, Caprasecca, Stefano, Cupellini, Lorenzo et al.2016 · 19 citationsThe journal of physical chemistry. A. 2015;119(21):5197-206
Electrostatics of solvated systems in periodic boundary conditions1410.7948v1 · Oliviero Andreussi, Nicola Marzari2014 · 99 citationsPhys. Rev. B 90, 245101 (2014)
Dramatic increase in the oxygen reduction reaction for platinum cathodes from tuning the solvent dielectric constant.24828005 · Fortunelli, Alessandro, Goddard, William A, Sha, Yao et al.2015 · 39 citationsAngewandte Chemie (International ed. in English). 2014;53(26):6669-72
Identifying, by first-principles simulations, Cu[amyloid-β] species making Fenton-type reactions in Alzheimer's disease.24313818 · La Penna, Giovanni, Hureau, Christelle, Andreussi, Oliviero et al.2014 · 57 citationsThe journal of physical chemistry. B. 2013;117(51):16455-67
Self-consistent continuum solvation (SCCS): the case of charged systems.24320367 · Dupont, C, Andreussi, O, Marzari, N2014 · 123 citationsThe Journal of chemical physics. 2013;139(21):214110
Plasmon-controlled light-harvesting: design rules for biohybrid devices via multiscale modeling.23981059 · Andreussi, Oliviero, Biancardi, Alessandro, Corni, Stefano et al.2014 · 39 citationsNano letters. 2013;13(9):4475-84
Transport properties of room-temperature ionic liquids from classical molecular dynamics.22852632 · Andreussi, Oliviero, Marzari, Nicola2012 · 37 citationsThe Journal of chemical physics. 2012;137(4):044508
Revised self-consistent continuum solvation in electronic-structure calculations.22360164 · Andreussi, Oliviero, Dabo, Ismaila, Marzari, Nicola2012 · 567 citationsThe Journal of chemical physics. 2012;136(6):064102
The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111).21694030 · Delle Site, Luigi, Ghiringhelli, Luca M, Andreussi, Oliviero et al.2012 · 21 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2007;19(24):242101
Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles.16913802 · Caricato, Marco, Andreussi, Oliviero, Corni, Stefano2007 · 28 citationsThe journal of physical chemistry. B. 2006;110(33):16652-9
Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape.15549894 · Andreussi, Oliviero, Corni, Stefano, Mennucci, Benedetta et al.2006 · 81 citationsThe Journal of chemical physics. 2004;121(20):10190-202
Career total: 105 works. 41 are in this corpus.
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