Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model

2006 ◽  
Vol 27 (15) ◽  
pp. 1769-1780 ◽  
Author(s):  
Carles Curutchet ◽  
Modesto Orozco ◽  
F. Javier Luque ◽  
Benedetta Mennucci ◽  
Jacopo Tomasi
Keyword(s):  
Free Energy ◽  
Continuum Model ◽  
Solvation Free Energy ◽  
Polarizable Continuum Model ◽  
Quantum Mechanical ◽  
Polarizable Continuum

Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

2014 ◽  
Vol 16 (33) ◽  
pp. 17863-17868 ◽  
Author(s):  
Thaciana Malaspina ◽  
Leonardo M. Abreu ◽  
Tertius L. Fonseca ◽  
Eudes Fileti
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Homologous Series ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Quantum Mechanical ◽  
Hydration Free Energy ◽  
Solvation Model ◽  
Solvation Models ◽  
Polarizable Continuum

Molecular dynamics (MD) and the polarizable continuum model (PCM) in combination with the SMD solvation model were used to study the hydration free energy of the homologous series of polyols, CnHn+2(OH)n (1 ≤ n ≤ 7).

Photoactivated proton coupled electron transfer in DNA: insights from quantum mechanical calculations

2018 ◽  
Vol 207 ◽  
pp. 199-216 ◽  
Author(s):  
Lara Martinez-Fernandez ◽  
Roberto Improta
Keyword(s):  
Electron Transfer ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Electron Transfer Processes ◽  
Polarizable Continuum

The energetics of the two main proton coupled electron transfer processes that could occur in DNA are determined by means of time dependent-DFT calculations, using the M052X functional and the polarizable continuum model to include solvent effect.

Quantum Mechanical Polarizable Continuum Model Approach to the Kerr Effect of Pure Liquids

2005 ◽  
Vol 109 (39) ◽  
pp. 18706-18714 ◽  
Author(s):  
Chiara Cappelli ◽  
Benedetta Mennucci ◽  
Roberto Cammi ◽  
Antonio Rizzo
Keyword(s):  
Kerr Effect ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Quantum Mechanical ◽  
Polarizable Continuum ◽  
Model Approach
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