Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics-Reference-Cited by-同舟云学术

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics

Published:2018 Issue:5 Volume:20 Page:2947-2969
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kovalenko Andriy¹²³⁴⁵^ORCID,Gusarov Sergey¹²³⁴^ORCID

Affiliation:

1. National Institute for Nanotechnology

2. National Research Council of Canada

3. Edmonton

4. Canada

5. Department of Mechanical Engineering

Abstract

In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP05585D

Reference98 articles.

1. E. Weinan , Principles of Multiscale Modeling , Cambridge University Press , 2011

2. M. Horstemeyer , Multiscale Modeling: A Review. Practical Aspects of Computational Chemistry , Springer , New York , 2009 , pp. 87–135

3. A. Kovalenko , Three-dimensional RISM theory for molecular liquids and solid–liquid interfaces , in Molecular Theory of Solvation , ed. F. Hirata , Understanding Chemical Reactivity, Kluwer , Dordrecht , 2003 , vol. 24, pp. 169–275

4. Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package

5. Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

Cited by 21 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Simulation of aqueous solutes using the adaptive solvent-scaling (AdSoS) scheme;The Journal of Chemical Physics;2023-12-15

2. Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?;Thermo;2023-07-02

3. EPISOL: A software package with expanded functions to perform 3D‐RISM calculations for the solvation of chemical and biological molecules;Journal of Computational Chemistry;2023-03

4. The Ion-Dipole Correction of the 3DRISM Solvation Model to Accurately Compute Water Distributions around Negatively Charged Biomolecules;The Journal of Physical Chemistry B;2022-10-25

5. Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond;Physical Chemistry Chemical Physics;2022