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2016 ◽  
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pp. 9034-9050 ◽  
Author(s):  
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Eirik F. da Silva ◽  
Hallvard F. Svendsen
Keyword(s):  
Shell Model ◽  
Co2 Capture ◽  
Solvation Shell ◽  
Continuum Solvation ◽  
Solvation Models ◽  
Explicit Solvation

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pp. 951-958 ◽  
Author(s):  
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W. K. den Otter ◽  
T. V. Tolpekina ◽  
W. J. Briels
Keyword(s):  
Continuum Solvation ◽  
Conformational Isomerism ◽  
Solvation Models

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2012 ◽  
Vol 116 (30) ◽  
pp. 9122-9129 ◽  
Author(s):  
Varinia S. Bernales ◽  
Aleksandr V. Marenich ◽  
Renato Contreras ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Ionic Liquids ◽  
Quantum Mechanical ◽  
Continuum Solvation ◽  
Solvation Models

scholarly journals Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model

2020 ◽  
Vol 16 (3) ◽  
pp. 1866-1881 ◽  
Author(s):  
Victor Ovchinnikov ◽  
Simone Conti ◽  
Edmond Y. Lau ◽  
Felice C. Lightstone ◽  
Martin Karplus
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Shell Model ◽  
Solvation Shell ◽  
Quasi Equilibrium ◽  
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Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

2017 ◽  
Vol 23 (17) ◽  
pp. 4108-4119 ◽  
Author(s):  
Šimon Budzák ◽  
Titouan Jaunet-Lahary ◽  
Adèle D. Laurent ◽  
Christian Laurence ◽  
Miroslav Medved' ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Explicit Solvation
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