𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A Combined QM/MM Molecular Dynamics Simulations Study of Nitrate Anion (NO3-) in Aqueous Solution.

✍ Scribed by Anan Tongraar; Piyawan Tangkawanwanit; Bernd Michael Rode


Publisher
John Wiley and Sons
Year
2007
Weight
11 KB
Volume
38
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

✦ Synopsis


Abstract

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.


πŸ“œ SIMILAR VOLUMES


Structure and dynamics of the Cr(III) io
✍ Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 202 KB πŸ‘ 2 views

## Abstract Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distributi

Structural and dynamical properties of t
✍ Chinapong Kritayakornupong πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 418 KB πŸ‘ 2 views

## Abstract A hybrid __ab initio__ QM/MM molecular dynamics simulation at the Hartree‐Fock level has been performed to investigate structural and dynamical parameters of the V^3+^ ion in dilute aqueous solution. A distorted octahedral structure with the average V^3+^‐O distance of 1.99 Γ… is evaluat

The Jahn-Teller effect of the Cr2+ ion i
✍ Chinapong Kritayakornupong πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 151 KB πŸ‘ 2 views

## Abstract The hydration structure of Cr^2+^ has been studied using molecular dynamics (MD) simulations including three‐body corrections and combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) MD simulations at the Hartree‐Fock level. The structural properties are determined in