N. Karmodak, L. Bursi, and O. Andreussi,
Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides,
J. Phys. Chem. Lett. 13, 1, 58–65 (2022). https://pubs.acs.org/doi/10.1021/acs.jpclett.1c03431​

N. Karmodak and O. Andreussi,
Oxygen Evolution on MoS2 Edges: Activation through Surface Oxidation,
J. Phys. Chem. C, 125, 10397 (2021). https://doi.org/10.1021/acs.jpcc.1c02210

F. C. Bononi, Z. Chen, D. Rocca, O. Andreussi, T. Hullar, C. Anastasio, and D. Donadio,
Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations,
J. Phys. Chem. A 2020. https://doi.org/10.1021/acs.jpca.0c07038

T. Hullar, F. C. Bononi, Z. Chen, D. Magadia, O. Palmer, T. Tran, D. Rocca, O. Andreussi, D. Donadio, and C. Anastasio,
Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution,
Environ. Sci.: Process. Impacts http://dx.doi.org/10.1039/D0EM00242A (2020).

N. Karmodak, and O. Andreussi,
Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction,
ACS Energy Lett. 5, 885–891 (2020).

M. I. Rojas, O. Andreussi, C. G. Gomez, and L. B. Avalle,
​Kinetics and Mechanism of the Hydrogen Peroxide Reduction Reaction on a Graphite Carbon Nitride Sensor​,
J. Phys. Chem. C 124, 336–346 (2020).

F. Nattino, C. Dupont, N. Marzari, and O. Andreussi,
Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations,
J. Chem. Theory Comput. 15, 6313–6322 (2019).

N. Hormann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, and N. Marzari,
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water,
npj Comput. Mater., 5, 100 (2019).

M. Truscott, and O. Andreussi,
Field-Aware Interfaces in Continuum Solvation,
J. Phys. Chem. B 123, 3513–3524 (2019).

O. Andreussi, N. Hormann, F. Nattino, G. Fisicaro, S. Goedecker, and N. Marzari,
Solvent-aware Interfaces in Continuum Solvation,
J. Chem. Theory Comput. 15, 1996–2009 (2019).

Y. Katayama, F. Nattino, L. Giordano, J. Hwang, R. Rao, O. Andreussi, N. Marzari, and Y. Shao-Horn,
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates,
J. Phys. Chem. C 123, 5951–5963 (2019).

N. Hormann, O. Andreussi, and N. Marzari,
​Grand canonical simulations of electrochemical interfaces in implicit solvation models,
J. Chem. Phys. 150, 041730 (2019).

F. Nattino, M. Truscott, N. Marzari, and O. Andreussi,
Continuum models of the electrochemical diffuse layer in electronic-structure calculations,
J. Chem. Phys. 150, 041722 (2019).

G. La Penna, and O. Andreussi (2019),
When Water Plays an Active Role in Electronic Structure. Insights from First-Principles Molecular Dynamics Simulations of Biological Systems. In: Liwo A. (eds) Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes. Springer Series on Bio- and Neurosystems, vol 8. Springer, Cham.

L. Frediani, O. Andreussi, and H. J. Kulik,
​Coding solvation: challenges and opportunities,
Int. J. Quantum Chem., 119, e25839 (2018).

O. Andreussi, and G. Fisicaro,
​Continuum embeddings in condensed-matter simulations,
Int. J. Quantum Chem. 119, e25725 (2018).

J. Huang, N. Hormann, E. Oveisi, A. Loiudice, G. L. De Gregorio, O. Andreussi, N. Marzari, and R. Buonsanti,
Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction,
​Nat. Commun. 9, 3117 (2018).