scholarly journals Pyrrole and Pyridine in the Water Environment—Effect of Discrete and Continuum Solvation Models

ACS Omega ◽  
2021 ◽  
Author(s):  
Krzysztof K. Zborowski ◽  
Jordi Poater
Keyword(s):  
Water Environment ◽  
Continuum Solvation ◽  
Environment Effect ◽  
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

Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models

2012 ◽  
pp. 143-152
Author(s):  
Alessandro Biancardi ◽  
Roberto Cammi ◽  
Chiara Cappelli ◽  
Benedetta Mennucci ◽  
Jacopo Tomasi
Keyword(s):  
Continuum Solvation ◽  
Vibrational Coupling ◽  
Dna Oligomers ◽  
Solvation Models ◽  
Computational Strategy

Poisson–Boltzmann continuum-solvation models: applications to pH-dependent properties of biomolecules

2011 ◽  
Vol 7 (11) ◽  
pp. 2923 ◽  
Author(s):  
Jan M. Antosiewicz ◽  
David Shugar
Keyword(s):  
Continuum Solvation ◽  
Solvation Models ◽  
Poisson Boltzmann ◽  
Ph Dependent

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

scholarly journals Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz

2015 ◽  
Vol 142 (5) ◽  
pp. 054102 ◽  
Author(s):  
Ravishankar Sundararaman ◽  
Kathleen A. Schwarz ◽  
Kendra Letchworth-Weaver ◽  
T. A. Arias
Keyword(s):  
Continuum Solvation ◽  
Solvation Models

scholarly journals Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

2014 ◽  
Vol 141 (13) ◽  
pp. 134105 ◽  
Author(s):  
Ravishankar Sundararaman ◽  
Deniz Gunceler ◽  
T. A. Arias
Keyword(s):  
Cavity Formation ◽  
Density Functionals ◽  
Continuum Solvation ◽  
Weighted Density ◽  
Solvation Models
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