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Hybrid Quantum Mechanical/Molecular Mechanical Methods

โœ Scribed by Jean-Louis Rivail


Publisher
John Wiley and Sons
Year
2004
Weight
49 KB
Volume
35
Category
Article
ISSN
0931-7597

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๐Ÿ“œ SIMILAR VOLUMES


ChemInform Abstract: Hybrid Quantum Mech
โœ Feliu Maseras ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› John Wiley and Sons โš– 23 KB ๐Ÿ‘ 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a โ€œFull Textโ€ option. The original article is trackable v

Cuii in Liquid Ammonia: An Approach by H
โœ Christian F. Schwenk; Bernd M. Rode ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 170 KB

## Abstract To investigate the solvation structure of the Cu^ii^ ion in liquid ammonia, ab initio quantumโ€mechanical/molecularโ€mechanical (QM/MM) molecular dynamics (MD) simulations were carried out at Hartree Fock (HF) and hybrid density functional theory (B3โ€‰LYP) levels. A sixfoldโ€coordinated spe