𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab Initio Investigation of the Structures and Properties of Polyaminoborane

✍ Scribed by Jacquemin, Denis; Perpète, Eric A.; Wathelet, Valérie; André, Jean-Marie


Book ID
120379661
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
149 KB
Volume
108
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio calculation of structures and
✍ C.E. Dykstra 📂 Library 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 2 MB

This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophisticatio

Ab initio investigation of the structura
✍ K. Haddadi; A. Bouhemadou; L. Louail 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 555 KB

We have investigated the structural, elastic and electronic properties of the anti-perovskite TlNCa 3 using ab initio calculations within the generalized gradient approximation and the local density approximation for the exchange-correlation potential. The lattice constant, bulk modulus, elastic con