✦ LIBER ✦

Characterization of the structure and dynamics of an aqueous Hg2+ solution by an ab initio molecular dynamics study

✍ Scribed by Viwat Vchirawongkwin; Chinapong Kritayakornupong; Anan Tongraar

Book ID: 113805888
Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 496 KB
Volume: 163
Category: Article
ISSN: 0167-7322
DOI: 10.1016/j.molliq.2011.08.011

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Hyperfine interactions in aqueous soluti

Hyperfine interactions in aqueous solution of Cr3+: an ab initio molecular dynamics study

✍ Oleg V. Yazyev; Lothar Helm 📂 Article 📅 2005 🏛 Springer 🌐 English ⚖ 232 KB

Structure and dynamics of phosphate ion

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

✍ Andreas B. Pribil; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 450 KB 👁 1 views

## Abstract A simulation of phosphate in aqueous solution was carried out employing the new QMCF MD approach which offers the possibility to investigate composite systems with the accuracy of a QMMM method but without the time consuming creation of solute–solvent potential functions. The data of th

Structure and Dynamics of the Cd2+ Ion i

Structure and Dynamics of the Cd2+ Ion in Aqueous Solution: Ab Initio QM/MM Molecular Dynamics Simulation.

✍ Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 52 KB 👁 3 views

Structure of NaCl and KCl concentrated a

Structure of NaCl and KCl concentrated aqueous solutions by ab initio molecular dynamics

✍ Cavallari, Manuela; Cavazzoni, Carlo; Ferrario *, Mauro 📂 Article 📅 2004 🏛 Taylor and Francis Group 🌐 English ⚖ 422 KB

Structure and Dynamics of the [Zn(NH3)(H

Structure and Dynamics of the [Zn(NH3)(H2O)5]2+ Complex in Aqueous Solution Obtained by an ab initio QM/MM Molecular Dynamics Study.

✍ M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB 👁 2 views

An ab initio molecular dynamics study of

An ab initio molecular dynamics study of supercritical aqueous ionic solutions: Hydrogen bonding, rotational dynamics and vibrational spectral diffusion

✍ Bhabani S. Mallik; Amalendu Chandra 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 642 KB