Soft-sphere continuum solvation in electronic-structure calculations
We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …
mechanical solute and the surrounding environment is described by a fully continuous …
Soft-sphere continuum solvation in electronic-structure calculations
G Fisicaro, L Genovese, O Andreussi, N Marzari… - pasc17.pasc-conference.org
The generalized Poisson equation (GPe): The computational study of chemical reactions in
complex, wet environments is critical for applications in many fields. It is often essential to …
complex, wet environments is critical for applications in many fields. It is often essential to …
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
G Fisicaro, L Genovese, O Andreussi… - … of chemical theory …, 2017 - pubmed.ncbi.nlm.nih.gov
We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …
mechanical solute and the surrounding environment is described by a fully continuous …
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.
G Fisicaro, L Genovese, O Andreussi… - Journal of chemical …, 2017 - folia.unifr.ch
English We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …
mechanical solute and the surrounding environment is described by a fully continuous …
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
G Fisicaro, L Genovese, O Andreussi… - Journal of Chemical …, 2017 - edoc.unibas.ch
We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …
mechanical solute and the surrounding environment is described by a fully continuous …
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.
G Fisicaro, L Genovese, O Andreussi… - Journal of Chemical …, 2017 - europepmc.org
We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …
mechanical solute and the surrounding environment is described by a fully continuous …
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.
G Fisicaro, L Genovese, O Andreussi, S Mandal… - Journal of chemical …, 2017 - sonar.ch
English We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …
mechanical solute and the surrounding environment is described by a fully continuous …
[引用][C] Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
G Fisicaro, L Genovese, G Andreussi… - Journal of Chemical …, 2017 - hal.science
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations - Archive ouverte HAL
Accéder directement au contenu Documentation FR Français (FR) Anglais (EN) Se connecter …
Accéder directement au contenu Documentation FR Français (FR) Anglais (EN) Se connecter …
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
G Fisicaro, L Genovese, O Andreussi… - Journal Of Chemical …, 2017 - infoscience.epfl.ch
We present an implicit solvation approach where the interface-between the quantum-
mechanical solute and the surrounding environment is, described by a fully continuous …
mechanical solute and the surrounding environment is, described by a fully continuous …
[引用][C] Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
G Fisicaro, L Genovese, G Andreussi… - Journal of Chemical …, 2017 - inria.hal.science
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations - Inria - Institut national de
recherche en sciences et technologies du numérique Accéder directement au contenu …
recherche en sciences et technologies du numérique Accéder directement au contenu …