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

✍ Scribed by Oldiges, Christian; Tönsing, Thorsten

Book ID: 120180405
Publisher: Royal Society of Chemistry
Year: 2002
Tongue: English
Weight: 586 KB
Volume: 4
Category: Article
ISSN: 1463-9076
DOI: 10.1039/B110238A

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📜 SIMILAR VOLUMES

Molecular dynamics simulation of structu

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

✍ Oldiges, Christian; T??nsing, Thorsten; Wittler, Kai 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 194 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