Van der Waals interactions and decrease of the rotational barrier of methyl-sized rotators: A theoretical study

Journal of the American Chemical Society

Volumn 128, Issue 34, 2006, Pages 11088-11093

  Baudry, Jerome ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENVIRONMENTAL IMPACT; GRAPHITE; MOLECULAR DYNAMICS; NANOSTRUCTURED MATERIALS; POTENTIAL ENERGY; SATELLITES;

ENVIRONMENTAL CONDITIONS; METHYL GROUPS; METHYL-SIZED ROTATORS;

ROTORS;

CARBON NANOTUBE; GRAPHITE; METHANE; METHYL GROUP; NEOPENTANE; PENTANE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; CHEMICAL BOND; CONFORMATION; ENERGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; MOLECULAR ROTATOR; QUANTUM MECHANICS; ROOM TEMPERATURE; ROTATION; THEORETICAL STUDY; VAN DER WAALS INTERACTION;

EID: 33748061683     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja060731k     Document Type: Article

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