scholarly journals Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

ACS Catalysis ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 920-931 ◽  
Author(s):  
Joseph A. Gauthier ◽  
Stefan Ringe ◽  
Colin F. Dickens ◽  
Alejandro J. Garza ◽  
Alexis T. Bell ◽  
...  
Keyword(s):  
Electrochemical Reaction ◽  
Continuum Models ◽  
Polarizable Continuum

scholarly journals Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

2015 ◽  
Vol 11 (7) ◽  
pp. 3131-3144 ◽  
Author(s):  
Fang Liu ◽  
Nathan Luehr ◽  
Heather J. Kulik ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Continuum Models ◽  
Graphical Processing Units ◽  
Solvated Molecules ◽  
Graphical Processing ◽  
Polarizable Continuum

Analytical second derivatives of the free energy in solution by polarizable continuum models

1998 ◽  
Vol 109 (15) ◽  
pp. 6246-6254 ◽  
Author(s):  
Maurizio Cossi ◽  
Vincenzo Barone
Keyword(s):  
Free Energy ◽  
Continuum Models ◽  
Second Derivatives ◽  
Polarizable Continuum ◽  
Derivatives Of

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.

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
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