How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models

2007 ◽  
Vol 111 (39) ◽  
pp. 9890-9900 ◽  
Author(s):  
Jacob Kongsted ◽  
Benedetta Mennucci
Keyword(s):  
Quantum Chemistry ◽  
Solvent Effects ◽  
Molecular Properties ◽  
Continuum Solvation ◽  
Solvation Models

Impact of the Solvent on the Conformational Isomerism of Calix[4]arenes:  A Study Based on Continuum Solvation Models

2004 ◽  
Vol 69 (3) ◽  
pp. 951-958 ◽  
Author(s):  
Carlos Alemán ◽  
W. K. den Otter ◽  
T. V. Tolpekina ◽  
W. J. Briels
Keyword(s):  
Continuum Solvation ◽  
Conformational Isomerism ◽  
Solvation Models

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

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

Solvent Effects in Quantum Chemistry

2012 ◽  
pp. 561-571 ◽  
Author(s):  
Gerald Monard ◽  
Jean-Louis Rivail
Keyword(s):  
Quantum Chemistry ◽  
Solvent Effects

Solvent Effects on the Molecular Properties of Pectins

2001 ◽  
Vol 49 (9) ◽  
pp. 4494-4501 ◽  
Author(s):  
Marshall L. Fishman ◽  
Hoa K. Chau ◽  
Frank Kolpak ◽  
James Brady
Keyword(s):  
Solvent Effects ◽  
Molecular Properties

Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction

2013 ◽  
Vol 117 (12) ◽  
pp. 2427-2433 ◽  
Author(s):  
Mohammad Izadyar ◽  
Mostafa Gholizadeh ◽  
Mohammad Khavani ◽  
Mohammad Reza Housaindokht
Keyword(s):  
Quantum Chemistry ◽  
Solvent Effects ◽  
Pyrolysis Reaction

The solvent effect on the aquation processes of the cis-dichloro(ethylenediammine)platinum(II) using continuum solvation models

2004 ◽  
Vol 387 (1-3) ◽  
pp. 182-187 ◽  
Author(s):  
Luiz Antônio S Costa ◽  
Willian R Rocha ◽  
Wagner B De Almeida ◽  
Hélio F Dos Santos
Keyword(s):  
Solvent Effect ◽  
Continuum Solvation ◽  
Solvation Models
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