This research is currently supported by PASC, Platform for Advanced Scientific Computing.


Environ-0.2 is now available for download

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),


A module to handle environment effects in

first-principles quantum-mechanical simulations

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),

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) 

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),