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),

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", Catal. Sci. Technol. 6, 6901 (2016),

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",  J. Chem. Theory Comput. 13, 3829 (2017),

ENVIRON 1.0 is released!

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

The new release of Environ, version 1.0, is now available for download. Environ 1.0 features several methodological and implementation upgrades, in particular:

  • Soft-sphere continuum solvation
  • Solvent-aware interfaces
  • Linearised Poisson-Boltzmann solvers
  • Preconditioned conjugate gradient solvers

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),  


A module to handle environment effects in

first-principles quantum-mechanical simulations