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), http://dx.doi.org/10.1039/C6CY00750C


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) 

http://dx.doi.org/10.1063/1.4905604 

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), http://dx.doi.org/10.1063/1.4939125


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),

http://dx.doi.org/10.1103/PhysRevB.90.245101

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),

http://dx.doi.org//10.1063/1.4961027  



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), http://dx.doi.org/10.1002/anie.201403264