𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Investigation on the Mechanism and Design of Catalysts for Nitrolysis of Hexamine

✍ Scribed by Liangwei Shi; Gang Zhao; Yazhu Zhang; Changwu Zheng; Guangming Qin; Jian Lü

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
258 KB
Volume
28
Category
Article
ISSN
0256-7660

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Design and Theoretical Study of Nickel C
Design and Theoretical Study of Nickel Catalysts for Syndiotactic Polyolefins
✍ Liu Ying; Liu Yue; Liu Jia-Wen; Drew G. B. Michael 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 416 KB

## Abstract A nickel catalyst was modeled with ligand L^2^, [NH = CH—CH = CH—O]^−^, which should have potential use as a syndiotactic polyolefin catalyst, and the reaction mechanism was studied by theoretical calculations using the density functional method at the B3LYP/ LANL2MB level. The mechanis

Theoretical Investigation of the Reactio
Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase
✍ Rong-Zhen Liao; Jian-Guo Yu; Frank M. Raushel; Fahmi Himo 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 484 KB

## Abstract The reaction mechanism of the dinuclear zinc enzyme dihydroorotase was investigated by using hybrid density functional theory. This enzyme catalyzes the reversible interconversion of dihydroorotate and carbamoyl aspartate. Two reaction mechanisms in which the important active site resid

Theoretical Investigation on the Mechani
Theoretical Investigation on the Mechanism of Oxygen Atom Transfer between Two Non-Heme Iron Centres
✍ Sam P. de Visser; Yong-Min Lee; Wonwoo Nam 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 354 KB 👁 1 views

## Abstract Density functional theory calculations are presented on the oxygen atom transfer reaction between two non‐heme iron centres: One contains Bn–tpen [__N__‐benzyl‐__N__,__N′__,__N′__‐tris(2‐pyridylmethyl)ethane‐1,2‐diamine], whereas the other contains N4Py [__N__,__N__‐bis(2‐pyridylmethyl)

Theoretical and experimental investigati
Theoretical and experimental investigations on the morphology of pharmaceutical crystals
✍ David S. Coombes; C. Richard A. Catlow; Julian D. Gale; Martin J. Hardy; Martin 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB

We investigated the morphologies of three polymorphs of 1,3-di(cyclopropylmethyl)-8-aminoxanthine, a compound of pharmaceutical importance. We compared the experimental morphologies with those predicted by theoretical methods. We also predicted the elastic constants of the three polymorphs. These re