Authors
Giuseppe Fisicaro, Luigi Genovese, Oliviero Andreussi, Sagarmoy Mandal, Nisanth N Nair, Nicola Marzari, Stefan Goedecker
Publication date
2017/8/8
Journal
Journal of chemical theory and computation
Volume
13
Issue
8
Pages
3829-3845
Publisher
American Chemical Society
Description
We present an implicit solvation approach where the interface between the quantum-mechanical solute and the surrounding environment is described by a fully continuous permittivity built up with atomic-centered “soft” spheres. This approach combines many of the advantages of the self-consistent continuum solvation model in handling solutes and surfaces in contact with complex dielectric environments or electrolytes in electronic-structure calculations. In addition it is able to describe accurately both neutral and charged systems. The continuous function, describing the variation of the permittivity, allows to compute analytically the nonelectrostatic contributions to the solvation free energy that are described in terms of the quantum surface. The whole methodology is computationally stable, provides consistent energies and forces, and keeps the computational efforts and runtimes comparable to those of standard …
Total citations
201720182019202020212022202320244102114199103
Scholar articles
G Fisicaro, L Genovese, O Andreussi, S Mandal… - Journal of chemical theory and computation, 2017