scholarly journals Efficient and accurate solvation energy calculation from polarizable continuum models

2006 ◽  
Vol 125 (12) ◽  
pp. 124103 ◽  
Author(s):  
Shiang-Tai Lin ◽  
Chieh-Ming Hsieh
Keyword(s):  
Solvation Energy ◽  
Continuum Models ◽  
Energy Calculation ◽  
Polarizable Continuum

SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER

2010 ◽  
Vol 09 (supp01) ◽  
pp. 23-37 ◽  
Author(s):  
XIANG-YUAN LI ◽  
FU-CHENG HE ◽  
KE-XIANG FU ◽  
WENJIAN LIU
Keyword(s):  
Free Energy ◽  
Electric Field ◽  
Equilibrium State ◽  
External Electric Field ◽  
Reorganization Energy ◽  
Solvation Energy ◽  
Continuum Models ◽  
Cavity Model ◽  
Electrostatic Free Energy ◽  
Nonequilibrium Solvation

Although an old question, the electrostatic free energy of nonequilibrium solvation in a continuous dielectric has recently been disputed. Here we show that the nonequilibrium solvation energy can be obtained without any ambiguity by imposing a suitable external electric field with its source localized in the ambient so as to bring the nonequilibrium into an equilibrium state but constrain its charge distribution, polarization, and entropy unchanged. As an application, a two-sphere cavity model is proposed for estimating the solvent reorganization energy, which solves the longstanding issue that it tends to be overestimated by a factor of two by the popular continuum models.

scholarly journals An open quantum system theory for polarizable continuum models

2020 ◽  
Vol 152 (17) ◽  
pp. 174114
Author(s):  
Ciro A. Guido ◽  
Marta Rosa ◽  
Roberto Cammi ◽  
Stefano Corni
Keyword(s):  
System Theory ◽  
Quantum System ◽  
Open Quantum System ◽  
Continuum Models ◽  
Open Quantum ◽  
Polarizable Continuum

A simple heuristic approach to estimate the thermochemistry of condensed-phase molecules based on the polarizable continuum model

2019 ◽  
Vol 21 (35) ◽  
pp. 18920-18929 ◽  
Author(s):  
Yu-ichiro Izato ◽  
Akira Matsugi ◽  
Mitsuo Koshi ◽  
Atsumi Miyake
Keyword(s):  
Liquid Phase ◽  
Simple Model ◽  
Condensed Phase ◽  
Quantum Chemical ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Heuristic Approach ◽  
Continuum Models ◽  
Quantum Chemical Approach ◽  
Polarizable Continuum

A simple model based on a quantum chemical approach with polarizable continuum models (PCMs) to provide reasonable translational and rotational entropies for liquid phase molecules was developed.

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