Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermodular calculations

Journal of Physical Chemistry A

Volumn 110, Issue 1, 2006, Pages 8-12

  Van Mourik, Tanja ^a   Karamertzanis, Panagiotis G ^a   Price, Sarah L ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

INTERMODULAR CALCULATIONS; INTRAMOLECULAR POTENTIAL ENERGY SURFACE; MOLECULAR CONFORMATIONS; ORGANIC MOLECULES;

ELECTRONIC STRUCTURE; ERROR ANALYSIS; GAS DYNAMICS; OPTIMIZATION; STRUCTURAL ANALYSIS;

MOLECULAR DYNAMICS;

BENZAMIDE DERIVATIVE; GLYCINE; TYROSINE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; ELECTRON; GAS; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

BENZAMIDES; ELECTRONS; GASES; GLYCINE; MODELS, CHEMICAL; MOLECULAR CONFORMATION; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY; TYROSINE;

EID: 31144461637     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0563181     Document Type: Article

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