𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces

✍ Scribed by Axel Groß

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
507 KB
Volume
11
Category
Article
ISSN
1439-4235

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular Dynamics Simulation of the Ads
Molecular Dynamics Simulation of the Adsorption of Oxalic Acid on an Ice Surface
✍ Maria Darvas; Dr. Sylvain Picaud; Prof. Pal Jedlovszky 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 504 KB

## Abstract The adsorption properties of oxalic acid molecules on the surface of hexagonal ice are investigated by means of molecular dynamics simulations performed at tropospheric temperatures. Although the oxalic acid–water interaction is strong at low coverage, due to the possible formation of a

Molecular dynamics simulations of fluid
Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials
✍ Shih-Wei Chao; Arvin Huang-Te Li; Sheng D. Chao 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 487 KB 👁 1 views

## Abstract Intermolecular interaction energy data for the methane dimer have been calculated at a spectroscopic accuracy and employed to construct an __ab initio__ potential energy surface (PES) for molecular dynamics (MD) simulations of fluid methane properties. The full potential curves of the m

The Jahn-Teller effect of the Cr2+ ion i
The Jahn-Teller effect of the Cr2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations
✍ Chinapong Kritayakornupong 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 151 KB 👁 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