Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments

Journal of Computational Chemistry

Volumn 31, Issue 10, 2010, Pages 2046-2055

  Pašalić, Hasan ^a   Aquino, Adélia J A ^a,b   Tunega, Daniel ^a,b   Haberhauer, Georg ^c   Gerzabek, Martin H ^b   Georg, Herbert C ^d   Moraes, Tatiane F ^e   Coutinho, Kaline ^f   Canuto, Sylvio ^f   Lischka, Hans ^a,g  

^a UNIVERSITY OF VIENNA   (Austria)

^b UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

^c AIT AUSTRIAN INSTITUTE OF TECHNOLOGY   (Austria)

^d FEDERAL UNIVERSITY OF GOIÁS   (Brazil)

^e UNIVERSIDADE DE MOGI DAS CRUZES   (Brazil)

^f UNIVERSITY OF SÃO PAULO   (Brazil)

^g INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

Complexation in solution; Explicit and implicit solvation models; Hydrogen bonded systems; Molecular dynamics and monte carlo simulations; Thermodynamic properties

Indexed keywords

ACETIC ACID; CHLORINE COMPOUNDS; COMPLEXATION; CONTINUUM MECHANICS; DIMERS; FREE ENERGY; GASES; HEPTANE; INTELLIGENT SYSTEMS; METHANOL; MOLECULAR DYNAMICS; MONTE CARLO METHODS; ORGANIC SOLVENTS; PERTURBATION TECHNIQUES; PH; SOLUTIONS; SOLVATION; THERMODYNAMIC PROPERTIES; THERMODYNAMIC STABILITY;

CONDUCTOR LIKE SCREENING MODELS; ENTROPIC CONTRIBUTIONS; FREE ENERGY PERTURBATION; HYDROGEN BONDED SYSTEMS; IMPLICIT SOLVATION MODELS; NONPOLAR ENVIRONMENT; POLARIZABLE CONTINUUM MODEL; SOLVATION FREE ENERGIES;

HYDROGEN BONDS;

EID: 84962439242     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.10021/jcc.21491     Document Type: Article

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