Solvent effects on Oxygen Reduction Reaction (ORR) on platinum.

A. Fortunelli, W.A. Goddard, Y. Sha, T.H. Yu, L. Sementa, G. Barcaro and O. Andreussi, “Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant”, Angew. Chem. Int. Ed. 53, 1 (2014),

Soft-sphere continuum solvation in condensed matter simulations

G. Fisicaro, L. Genovese, O. Andreussi, S. Mandal, N.N. Nair, N. Marzari, and S. Goedecker, “Soft-Sphere Continuum Solvation in Electronic-Structure Calculations”, J. Chem. Theory Comput. 13, 3829 (2017),​

Linear-response calculation of optical spectra of solvated systems.

I. Timrov, O. Andreussi, A. Biancardi, N. Marzari and S. Baroni, “Self-consistent continuum solvation for optical absorption of complex molecular systems in solution”, J. Chem. Phys. 142, 034111 (2015) 

New preconditioned schemes for the generalized Poisson and Poisson-Boltzmann problems

G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari and S. Goedecker, "A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments", J. Chem. Phys. 144, 014103 (2016),

Removing the artefacts of periodic-boundary conditions in dielectric environments.

O. Andreussi and N. Marzari, “Electrostatics of solvated systems in periodic boundary conditions”, Phys. Rev. B 90, 245101 (2014),

Comparison between implicit and explicit solvent on the catalytic activity of copper surfaces for alkyl growth reactions

M.M. Montemore, O. Andreussi, J.W. Medlin, "Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)", J. Chem. Phys. 145, 074702 (2016),  

Solvent effects on the catalytic activity of Pt clusters for the oxygen reduction reaction (ORR) 

L. Sementa, O. Andreussi, W.A. Goddardt and A. Fortunelli,  "Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations", Catalysis Science and Technology. (2016),