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Doren, Douglas

One or more keywords matched the following items that are connected to Doren, Douglas

Item Type	Name
Concept	Models, Chemical
Academic Article	Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.
Academic Article	Free energy perturbation study of water dimer dissociation kinetics.
Academic Article	High-temperature dehydrogenation of Brønsted acid sites in zeolites.
Academic Article	Sodium chloride in supercritical water as a function of density: potentials of mean force and an equation for the dissociation constant from 723 to 1073 K and from 0 to 0.9 g/cm(3).
Academic Article	Polyfunctional methodology for improved DFT thermochemical predictions.
Academic Article	Structure of an accurate ab initio model of the aqueous Na+ ion at high temperatures.

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Models Chemical

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