Calculation of molecular volumes and volumes of activation using molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 116, Issue 3, 2012, Pages 2240-2245

  Wiebe, H ^a,b   Spooner, J ^b   Boon, N ^a   Deglint, E ^a   Edwards, E ^a   Dance, P ^a   Weinberg, N ^a,b  

^a UNIVERSITY OF THE FRASER VALLEY   (Canada)

^b SIMON FRASER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DIRECT MEASURES; EXPERIMENTAL DATA; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR VOLUME; NONPOLAR SYSTEMS; PRESSURE DERIVATIVES; TRANSIENT SPECIES; TRANSITION STATE; TRANSITION STATE THEORIES;

DYNAMICS; REACTION RATES;

MOLECULAR DYNAMICS;

EID: 84856314692     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp209088u     Document Type: Article

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