𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular dynamics of organometallic compounds using μSR

✍ Scribed by U. A. Jayasooriya; G. M. Aston; J. A. Stride


Book ID
105719245
Publisher
Springer Vienna
Year
1997
Tongue
English
Weight
347 KB
Volume
13
Category
Article
ISSN
0937-9347

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


μSR investigations of UX3compounds
✍ A. Kratzer; C. Schopf; G.M. Kalvius; H.‐H. Klauß; S. Zwirner; J.C. Spirlet 📂 Article 📅 1997 🏛 Springer 🌐 English ⚖ 211 KB
Molecular Modeling of Inorganic Compound
✍ Comba, Peter; Hambley, Trevor W.; Martin, Bodo 📂 Article 📅 2009 🏛 Wiley-VCH Verlag GmbH & Co. KGaA 🌐 German ⚖ 153 KB 👁 2 views

The past few years have seen an enormous growth in the applications of molecular mechanics to organometallic systems. Although there is no fundamental reason why molecular mechanics should not be applied in this area, there are two significant problems which arise: . To define the atom connectivity

Ab initio molecular dynamics simulations
✍ Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 724 KB

The energetics and reaction mechanism of prototypical organometallic reactions have been investigated by combining static and dynamic density functional calculations, based on the Car-Parrinello method. Such an approach allows us to dynamically sample the potential energy surface of the reactive sys