Optimization of the cavity size for AM1-SCRF calculations of electrode potentials in aqueous solution

Journal of Electroanalytical Chemistry

Volumn 425, Issue 1-2, 1997, Pages 139-146

  Jalali Heravi, M ^a,b   Namazian, M ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b SHARIF UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

Cavity optimization; Electrostatic interactions; Mathematical models

Indexed keywords

BENZOQUINONES; ELECTRODE POTENTIAL; NAPHTHAQUINONES;

AROMATIC COMPOUNDS; COMPUTATIONAL METHODS; ELECTRIC PROPERTIES; ELECTROSTATICS; KETONES; MATHEMATICAL MODELS; OPTIMIZATION; SOLUTIONS; VAN DER WAALS FORCES;

ELECTROCHEMICAL ELECTRODES;

EID: 0031098996     PISSN: 15726657     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-0728(96)04943-1     Document Type: Article

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