Quantum Mechanical Continuum Solvation Models for Ionic Liquids

The Journal of Physical Chemistry B ◽

10.1021/jp304365v ◽

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

Download Full-text

ChemInform Abstract: Application of Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian.

10.1002/chin.199506306 ◽

2010 ◽

Vol 26 (6) ◽

pp. no-no

Author(s):

J. TOMASI

Keyword(s):

Quantum Mechanical ◽

Continuum Solvation ◽

Solvation Models

Download Full-text

Continuum Solvation Models: Classical and Quantum Mechanical Implementations

Reviews in Computational Chemistry ◽

10.1002/9780470125830.ch1 ◽

2007 ◽

pp. 1-72 ◽

Author(s):

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Quantum Mechanical ◽

Continuum Solvation ◽

Solvation Models

Download Full-text

Application of Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian

Structure and Reactivity in Aqueous Solution - ACS Symposium Series ◽

10.1021/bk-1994-0568.ch002 ◽

1994 ◽

pp. 10-23 ◽

Author(s):

J. Tomasi

Keyword(s):

Quantum Mechanical ◽

Continuum Solvation ◽

Solvation Models

Download Full-text

Quantum Mechanical Continuum Solvation Models

Chemical Reviews ◽

10.1021/cr9904009 ◽

2005 ◽

Vol 105 (8) ◽

pp. 2999-3094 ◽

Cited By ~ 9845

Author(s):

Jacopo Tomasi ◽

Benedetta Mennucci ◽

Roberto Cammi

Keyword(s):

Quantum Mechanical ◽

Continuum Solvation ◽

Solvation Models

Download Full-text

Quantum Mechanical Continuum Solvation Models

10.1002/chin.200542292 ◽

2005 ◽

Vol 36 (42) ◽

Author(s):

Jacopo Tomasi ◽

Benedetta Menucci ◽

Roberto Cammi

Keyword(s):

Quantum Mechanical ◽

Continuum Solvation ◽

Solvation Models

Download Full-text

Mixed implicit/explicit solvation models in quantum mechanical calculations of binding enthalpy for protein–ligand complexes

International Journal of Quantum Chemistry ◽

10.1002/qua.20943 ◽

2006 ◽

Vol 106 (8) ◽

pp. 1943-1963 ◽

Author(s):

E. Nikitina ◽

V. Sulimov ◽

F. Grigoriev ◽

O. Kondakova ◽

S. Luschekina

Keyword(s):

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Solvation Models ◽

Binding Enthalpy ◽

Explicit Solvation

Download Full-text

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

The Journal of Organic Chemistry ◽

10.1021/jo0355956 ◽

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

Download Full-text

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

Vincenzo Barone - Highlights in Theoretical Chemistry ◽

10.1007/978-3-642-34462-6_15 ◽

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

Download Full-text

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

The Journal of Physical Chemistry A ◽

10.1021/jp074343w ◽

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

Download Full-text

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

Molecular BioSystems ◽

10.1039/c1mb05170a ◽

2011 ◽

Vol 7 (11) ◽

pp. 2923 ◽

Author(s):

Jan M. Antosiewicz ◽

David Shugar

Keyword(s):

Continuum Solvation ◽

Solvation Models ◽

Poisson Boltzmann ◽

Download Full-text