𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Triazene: An ab initio Molecular-Orbital Study of Structure, Properties, and Hydrogen-Transfer Reaction Pathways

✍ Scribed by Minh-Tho Nguyen; Lienhard Hoesch

Publisher
John Wiley and Sons
Year
1986
Tongue
German
Weight
572 KB
Volume
69
Category
Article
ISSN
0018-019X

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

The electronic structure of intrinsic de
The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study
✍ K. D. Schierbaum; Wei-Xing Xu πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 691 KB

We report on an isolated cluster approach to determine local electronic structures of TiO, surfaces before and after formation of intrinsic defects, i.e., oxygen vacancies, at different crystallographic sites. In particular, isolated oxygen vacancies at bridging sites, isolated oxygen vacancies at i

Characteristics of the Watson-Crick type
Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs: An ab initio molecular orbital study
✍ Misako Aida πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 412 KB

Characteristics of the Watson-Crick-type hydrogen-bonded base pairs, thymine-adenine and cytosineguanine, are presented. These were established using an ab initio molecular orbital method. Base-base interactions are revealed to have dominant roles in the structures of nucleic acids and also in their

Change in a protein's electronic structu
Change in a protein's electronic structure induced by an explicit solvent: An ab initio fragment molecular orbital study of ubiquitin
✍ Yuto Komeiji; Toyokazu Ishida; Dmitri G. Fedorov; Kazuo Kitaura πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 763 KB

## Abstract The effect of solvation on the electronic structure of the ubiqutin protein was analyzed using the __ab initio__ fragment molecular orbital (FMO) method. FMO calculations were performed for the protein __in vacuo__, and the protein was immersed in an explicit solvent shell as thick as 1

The structure, properties, and nature of
The structure, properties, and nature of HArF-HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond
✍ Qing-Zhong Li; Jun-Ling Zhao; Bo Jing; Ran Li; Wen-Zuo Li; Jian-Bo Cheng πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 159 KB πŸ‘ 2 views

## Abstract The structure and properties (geometric, energetic, electronic, spectroscopic, and thermodynamic properties) of HArF‐HOX (X = F, Cl, Br) complex have been investigated at the MP2/aug‐__cc__‐pVTZ level. Three types of complexes are formed through a hydrogen bond or a halogen bond. The HA