𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Conformational analysis of dimethyl phosphate in aqueous solution: a density functional theory-based molecular dynamics study

✍ Scribed by F Alber; G Folkers; P Carloni


Book ID
114143613
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
392 KB
Volume
489
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A combined density functional and molecu
✍ Dongqing Wei; D.R. Salahub πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 515 KB

A combined ab initio density functional and classical molecular dynamics simulation is carried out for a quantum water molecule in aquaeous solution. The dipole moment and ground state energy are obtained for SPC and TIP3P water models. Both local spin density and Perdew nonlocal fimctionals are use