Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations-Reference-Cited by-同舟云学术

Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations

Published:2016 Issue:31 Volume:18 Page:21069-21078
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Laktionov Andrey¹²³⁴,Chemineau-Chalaye Emilie¹²³⁴,Wesolowski Tomasz A.¹²³⁴

Affiliation:

1. Université de Genève

2. Département de Chimie Physique 30

3. CH-1211 Genève 4

4. Switzerland

Abstract

Besides molecular electron densities obtained within the Born–Oppenheimer approximation (ρ_B(r)) to represent the environment, the ensemble averaged density (〈ρ_B〉(r)) is also admissible in frozen-density embedding theory (FDET) [Wesolowski, Phys. Rev. A, 2008, 77, 11444].

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00497K

Reference40 articles.

1. Frozen density functional approach for ab initio calculations of solvated molecules

2. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

3. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

4. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

5. Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment

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