✦ LIBER ✦

Molecular dynamics simulation of structural, mobility effects between dilute aqueous CH3CN solution and crosslinked PAA

✍ Scribed by Oldiges, Christian; T??nsing, Thorsten; Wittler, Kai

Book ID: 120180407
Publisher: Royal Society of Chemistry
Year: 2002
Tongue: English
Weight: 194 KB
Volume: 4
Category: Article
ISSN: 1463-9076
DOI: 10.1039/B204641E

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular dynamic simulation of structur

Molecular dynamic simulation of structural, mobility effects between dilute aqueous CH3CN solution and crosslinked PAA

✍ Oldiges, Christian; Tönsing, Thorsten 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 586 KB

Structural and dynamical properties of t

Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation

✍ Chinapong Kritayakornupong 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 418 KB 👁 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 Å is evaluat