𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A computational study of alkane hydrogen-exchange reactions on zeolites

✍ Scribed by Xiaobo Zheng; Paul Blowers


Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
325 KB
Volume
242
Category
Article
ISSN
1381-1169

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A comparative computer modelling study o
✍ Knut Krause; Ekkehard Geidel; Joachim Kindler; Horst FΓΆrster; Konstantin S. Smir πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 669 KB

Vibrational spectra of alkali metal exchanged zeolite Y were studied by means of lattice energy minimization and molecular dynamics. Results of the study show that the mid-infrared spectra are better reproduced with a valence force field used in MD calculations in comparison to the data calculated w

A computational study of the role of hyd
✍ Shinichi Yamabe; Noriko Tsuchida πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 529 KB

The reaction between tertiary butyl chloride and water clusters was examined by applying density functional theory calculations. The carbonium ion t-Bu(+) that is normally sandwiched between the water clusters was found to be absent, such that a Cbond;O covalent bond was formed in the intermediate (

A computational study on the hydrogen ad
✍ Sudip Pan; Santanab Giri; Pratim K. Chattaraj πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 375 KB

## Abstract An aromatic boron hydride B~3~H~3~^2–^ and its various Li/Li^+^ doped isomers have been studied at the B3LYP/6‐311+G(d) and M06/6‐311+G(d) levels of theory to assess their hydrogen storage potential. Different types of interaction energies, reaction enthalpies and reaction electrophilic