Andreussi, O., Nattino, F., Hormann, N. (2021). Continuum Embedding Models for Electrolyte Solutions in First-Principles Simulations of Electrochemistry. Atomic-Scale Modelling of Electrochemical Systems. Wiley. https://www.wiley.com/en-us/Atomic+Scale+Modelling+of+Electrochemical+Systems-p-9781119605614
La Penna, G., Andreussi, O. (2018). When water plays an active role in electronic structure. Insights from first-principles molecular dynamics simulations of biological systems.. Other. Springer book on "Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes". (2nd Edition), . Springer. https://www.springer.com/us/book/9783319958422
Frediani, L., Andreussi, O., Kulick, H. J. (2018). Coding Solvation: Challenges and Opportunities. International Journal of Quantum Chemistry. (119), e25839. Wiley. https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25839
Karmodak,, Bursi, L., Andreussi, O. (2021). Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides. The Journal of Physical Chemistry Letters. 13(1), 58. https://doi.org/10.1021/acs.jpclett.1c03431
Karmodak, N., Andreussi, O. (2021). Oxygen Evolution on MoS2 Edges: Activation through Surface Oxidation. The Journal of Physical Chemistry C. 125, 10397. https://doi.org/10.1021/acs.jpcc.1c02210
Bononi, F. C., Chen, Z., Rocca, D., Andreussi, O., Hullar, T., Anastasio, C., Donadio, D. (2020). Bathochromic Shift in the UV−Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations. Journal of Physical Chemistry A. 124(44), 9288. https://dx.doi.org/10.1021/acs.jpca.0c07038
Hullar, T., Bononi, F. C., Chen, Z., Magadia, D., Palmer, O., Tran, T., Rocca, D., Andreussi, O., Donadio, D., Anastasio, C. (2020). Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution. Environmental Science: Processes and Impacts. 22, 1666. https://doi.org/10.1039/D0EM00242A
Karmodak, N., Andreussi, O. (2020). Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction. 5, 885. https://dx.doi.org/10.1021/acsenergylett.9b02689
Rojas, M. I., Andreussi, O., Gomez, C. G., Avalle, L. B. (2020). Kinetics and Mechanism of the Hydrogen Peroxide Reduction Reaction on a Graphite Carbon Nitride Sensor. Journal of Physical Chemistry C. 124(1), 336. https://doi.org/10.1021/acs.jpcc.9b07315
Nattino, F., Dupont, C., Marzari, N., Andreussi, O. (2019). Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations. Journal of Chemical Theory and Computation. 15(11), 6313. https://dx.doi.org/10.1021/acs.jctc.9b00552
Hörmann, N., Guo, Z., Ambrosio, F., Andreussi, O., Pasquarello, A., Marzari, N. (2019). Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water. npj Computational Materials. 5, 100. https://doi.org/10.1038/s41524-019-0238-4
Truscott, M., Andreussi, O. (2019). Field-Aware Interfaces in Continuum Solvation. Journal of Physical Chemistry B. 123, 3513. https://dx.doi.org/10.1021/acs.jpcb.9b01363
Katayama, Y., Nattino, F., Giordano, L., Hwang, J., Rao, R. R., Andreussi, O., Marzari, N., Shao-Horn, Y. (2019). An in situ surface-enhanced infrared absorption spectroscopy study of electrochemical CO2 reduction on coinage metals: Selectivity dependent on surface C-bound and O-bound reaction intermediates. Journal of Physical Chemistry C. 123(10), 5951. American Chemical Society. https://dx.doi.org/10.1021/acs.jpcc.8b09598
Hormann, N., Andreussi, O., Marzari, N. (2019). Grand potential calculations of electrochemical interfaces in implicit solvation model. The Journal of Chemical Physics. 150, 041730. American Institute of Physics. https://doi.org/10.1063/1.5054580
Andreussi, O., Hormann, N., Nattino, F., Fisicaro, G., Goedecker, S., Marzari, N. (2019). Solvent-aware interfaces in continuum solvation. Journal of Chemical Theory and Computation. 15(3), 1996. American Chemical Society. https://dx.doi.org/10.1021/acs.jctc.8b01174
Nattino, F., Truscott, M., Marzari, N., Andreussi, O. (2018). Continuum Models of the Electrochemical Diffuse Layer in Electronic-Structure Calculations. The Journal of Chemical Physics. 150, 041722. American Institute of Physics. https://aip.scitation.org/doi/10.1063/1.5054588
Andreussi, O., Fisicaro, G. (2018). Continuum Embeddings in Condensed-Matter Simulations. International Journal of Quantum Chemistry. (119), e25725. Wiley. https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25725
Huang, J., Hormann, N., Oveisi, E., Loiudice, A., De Gregorio, G., Andreussi, O., Marzari, N., Buonsanti, R. (2018). Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction. Nature Communications. (9), 3117. Springer. https://www.nature.com/articles/s41467-018-05544-3
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M. B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A.,, de Gironcoli, S.,, Delugas, P., DiStasio, R. A., Jr.,, Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H., Kokalj, A., Kucukbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H., Otero-de-la-Roza, A., Paulatto, L., Ponce, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S. (2017). Advanced capabilities for materials modelling with QUANTUM ESPRESSO. Other. 29(46), .
Andreussi, O., Prandi, I. G., Campetella, M., Prampolini, G., Mennucci, B. (2017). Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?. Journal of Chemical Theory and Computation. 13(10), 4636-4648.
Genova, A., Ceresoli, D., Krishtal, A., Andreussi, O., DiStasio, Robert A., Jr.,, Pavanello, M. (2017). eQE: An open-source density functional embedding theory code for the condensed phase. International Journal of Quantum Chemistry. 117(16), .
Fisicaro, G., Genovese, L., Andreussi, O., Mandal, S., Nair, N. N., Marzari, N., Goedecker, S. (2017). Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. Journal of Chemical Theory and Computation. 13(8), 3829-3845.
Fisicaro, G., Genovese, L., Andreussi, O., Marzari, N., Goedecker, S. (2016). A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments. Journal of Chemical Physics. 144(1), 014103. http://arxiv.org/abs/1509.00680 http://dx.doi.org/10.1063/1.4939125
Sementa, L., Andreussi, O., Goddard, William A., III,, Fortunelli, A. (2016). Catalytic activity of Pt-38 in the oxygen reduction reaction from first-principles simulations. Other. 6(18), 6901-6909.
Prandi, I. G., Viani, L., Andreussi, O., Mennucci, B. (2016). Combining Classical Molecular Dynamics and Quantum Mechanical Methods for the Description of Electronic Excitations: The Case of Carotenoids. Journal of Computational Chemistry. 37(11), 981-991.
Montemore, M. M., Andreussi, O., Medlin, J. W. (2016). Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111). Journal of Chemical Physics. 145(7), .
Andreussi, O., Knecht, S., Marian, C. M., Kongsted, J., Mennucci, B. (2015). Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation. 11(2), 655-666.
Andreussi, O., Caprasecca, S., Cupellini, L., Guarnetti-Prandi, I., Guido, C. A., Jurinovich, S., Viani, L., Mennucci, B. (2015). Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles. Journal of Physical Chemistry A. 119(21), 5197-5206.
Timrov, I., Andreussi, O., Biancardi, A., Marzari, N., Baroni, S. (2015). Self-consistent continuum solvation for optical absorption of complex molecular systems in solution. Journal of Chemical Physics. 142(3), .
Fortunelli, A., Goddard, W. A., Sha, Y., Yu, T. H., Sementa, L., Barcaro, G., Andreussi, O. (2014). Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant. Other. 53(26), 6669-6672.
Andreussi, O., Marzari, N. (2014). Electrostatics of solvated systems in periodic boundary conditions. Physical Review B. 90(24), .
Dupont, C., Andreussi, O., Marzari, N. (2013). Self-consistent continuum solvation (SCCS): the case of charged systems.. The Journal of Chemical Physics. 139(21), 214110. http://www.ncbi.nlm.nih.gov/pubmed/24320367
La Penna, Giovanni,, Hureau, C., Andreussi, O., Faller, P. (2013). Identifying, By First-Principles Simulations, Cu[Amyloid-beta] Species Making Fenton-Type Reactions in Alzheimer's Disease. Journal of Physical Chemistry B. 117(51), 16455-16467.
Andreussi, O., Biancardi, A., Corni, S., Mennucci, B. (2013). Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling. Nano Letters. 13(9), 4475-4484.
Andreussi, O., Dabo, I., Marzari, N. (2012). Revised self-consistent continuum solvation in electronic-structure calculations. Journal of Chemical Physics. 136(6), .
Andreussi, O., Marzari, N. (2012). Transport properties of room-temperature ionic liquids from classical molecular dynamics.. The Journal of Chemical Physics. 137(4), 044508. http://www.ncbi.nlm.nih.gov/pubmed/22852632
Ong, S. P., Andreussi, O., Wu, Y., Marzari, N., Ceder, G. (2011). Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations. Chemistry of Materials. 23(11), 2979-2986.
Delle Site, Luigi,, Ghiringhelli, L. M., Andreussi, O., Donadio, D., Parrinello, M. (2007). The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). Other. 19(24), .
Andreussi, O., Donadio, D., Parrinello, M., Zewail, A. H. (2006). Non-equilibrium dynamics and structure of interfacial ice. Chemical Physics Letters. 426(1-3), 115-119.
Caricato, M., Andreussi, O., Corni, S. (2006). Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles. Journal of Physical Chemistry B. 110(33), 16652-16659.
Andreussi, O., Corni, S., Mennucci, B., Tomasi, J. (2004). Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape.. The Journal of Chemical Physics. 121(20), 10190--202. http://www.ncbi.nlm.nih.gov/pubmed/15549894
