๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Quantum mechanical contributions to the structure of liquid water

โœ Scribed by Robert A. Kuharski; Peter J. Rossky


Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
475 KB
Volume
103
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Quantum mechanical/molecular mechanical
โœ Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 879 KB

## Abstract Classical molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) MD simulations have been performed to investigate the structural and dynamical properties of the Tl(III) ion in water. A sixโ€coordinate hydration structure with a maximum probability of the Tl

Tl(I)-the strongest structure-breaking m
โœ Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 334 KB ๐Ÿ‘ 1 views

## Abstract Structural and dynamical properties of the Tl(I) ion in dilute aqueous solution have been investigated by __ab initio__ quantum mechanics in combination with molecular mechanics. The first shell plus a part of the second shell were treated by quantum mechanics at Hartreeโ€Fock level, the