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


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


Soft-sphere continuum solvation  approach, with improved accuracy and extended parameterisation


G. Fisicaro, L. Genovese, O. Andreussi, S. Mandal, N.N. Nair, N. Marzari and S. Goedecker, "Soft-sphere continuum solvation in electronic-structure calculations", submitted to J. Chem. Theory. Comput.  (2017)


This research is currently supported by PASC, Platform for Advanced Scientific Computing and by MARVEL, a National Centre for Competence in Research

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  



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 

News

A module to handle environment effects in

first-principles quantum-mechanical simulations


Environ