Computer simulations to calculate accurate molecular properties: are the widely reported densities of coumarin and indole erroneous?
Abstract
Molecular dynamics simulations on
* Corresponding authors
a Unilever Research, Portsunlight Laboratory, Wirral, UK
b Accelrys Inc., 9685 Scranton Road, CA, San Diego 92121, USA
Molecular dynamics simulations on
P. K. C. Paul, S. Fraser and D. Rigby, J. Chem. Soc., Perkin Trans. 2, 2002, 199 DOI: 10.1039/B110649J
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