Browsing by Author "bc8aa543-07b8-47ee-8489-5b352913b501"
Now showing items 1-4 of 4
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Molecular dynamics simulations of liquid nitromethane
(American Chemical Society, 1999)A potential energy function with harmonic intramolecular and Lennard-Jones plus Coulombic intermolecular terms was tested in molecular dynamics simulations of liquid nitromethane. Parameter values were adjusted iteratively ... -
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Prediction of Aqueous Solvation Free Energies from Properties of Solute Molecular Surface Electrostatic …
(Washington, DC: American Chemical Society, c1997-, 1999) -
Prediction of aqueous solvation free energies from properties of solute molecular surface electrostatic potentials
(American Chemical Society, 1999)It is shown that aqueous solvation free energies, ΔGsol, can be expressed quantitatively in terms of properties of the molecular surface electrostatic potentials of the solutes. The latter are obtained computationally by ... -
Variation of parameters in Becke‐3 hybrid exchange‐correlation functional
(John Wiley & Sons, Inc., 2000)We have investigated the consequences of varying the three parameters in Becke's hybrid exchange‐correlation functional, which includes five contributions: Hartree–Fock exchange, local exchange, Becke's gradient exchange ...