✦ LIBER ✦

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

✍ Scribed by Cavallari, Manuela; Cavazzoni, Carlo; Ferrario *, Mauro

Book ID: 115502104
Publisher: Taylor and Francis Group
Year: 2004
Tongue: English
Weight: 422 KB
Volume: 102
Category: Article
ISSN: 0026-8976
DOI: 10.1080/00268970410001711904

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Dielectric response of concentrated NaCl

Dielectric response of concentrated NaCl aqueous solutions: Molecular dynamics simulations

✍ Zasetsky, Alexander Yu.; Svishchev, Igor M. 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 550 KB

Characterization of the structure and dy

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

✍ Viwat Vchirawongkwin; Chinapong Kritayakornupong; Anan Tongraar 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 496 KB

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 and dynamics of the Cr(III) io

Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation

✍ Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB 👁 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

Elucidating ultrafast nonradiative decay

Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics

✍ Harald Nieber; Nikos L. Doltsinis 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 509 KB

Structure and Spectral Properties of Aqu

Structure and Spectral Properties of Aqueous Hydrogen Fluoride Studied Using ab initio Molecular Dynamics.

✍ Atte J. Sillanpaeae; Christian Simon; Michael L. Klein; Kari Laasonen 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB 👁 2 views