A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

2010 ◽  
Vol 133 (24) ◽  
pp. 244111 ◽  
Author(s):  
Adrian W. Lange ◽  
John M. Herbert
Keyword(s):  
Continuum Models ◽  
Discretization Scheme ◽  
Polarizable Continuum

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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