suppmat1229.doc 104KB Jun 05 2011 09:30:51 PM
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Conformational energies are calculated in the rigid geometry model with ICFF (red dashed lines) and MMFF94s (blue dotted lines) “local” energy functions at different values of
Department of Chemistry, University of North Carolina at Wilmington, 601 South College Road, Wilmington, NC 28403-3297. a Undergraduate student from the
Detailed comparisons of calculated force-field intermolecular interaction energies and geometries to scaled quantum mechanical results: • MMFF94 (Table SM-II). • MMFF94s (Table
The electronic energies calculated by
Energy averages of the MD simulations. The total energies (Tot) together with their
Answers to Selected Odd-Numbered Exercises inJ. “Separation Process
Answers to Selected Odd-Numbered Exercises in. “Separation Process
Answers to Selected Odd-Numbered Exercises in. “Separation Process
