๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Calculation of quantum-mechanical scattering by the isolated domain-method

โœ Scribed by I.D. Rodionov


Publisher
Elsevier Science
Year
1977
Weight
1021 KB
Volume
17
Category
Article
ISSN
0041-5553

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Quantum mechanical binding free energy c
โœ Victor M. Anisimov; Claudio N. Cavasotto ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 285 KB

## Abstract The accurate and efficient calculation of binding free energies is essential in computational biophysics. We present a linearโ€scaling quantum mechanical (QM)โ€based endโ€point method termed MM/QMโ€COSMO to calculate binding free energies in biomolecular systems, with an improved descriptio

Molecular mechanics conformational analy
โœ David M. Ferguson; William A. Glauser; Douglas J. Raber ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 658 KB

The recently reported Random Incremental Pulse Search (RIPS) technique has been used to probe the conformational energy surface of cyclononane. The stochastic method permits searching of the potential energy surface for all minimum-energy conformations. The search located all previously reported str

Solvatochromism of the ฯ€* โ† n transition
โœ Alex H. De Vries; Piet Th. Van Duijnen ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 778 KB

The solvent shift of the T \* + n transition of acetone in water, acetonitrile, and tetrachloromethane was calculated in a combined quantum mechanical-classical mechanical approach, using both dielectric continuum and explicit, polarizable molecular solvent models. The explicit modeling of solvent p