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The Performance of Hybrid Density Functionals in Solid State Chemistry

✍ Scribed by Furio Cora; Maria Alfredsson; Giuseppe Mallia; Derek S. Middlemiss; William C. Mackrodt; Roberto Dovesi; Roberto Orlando

Publisher
John Wiley and Sons
Year
2005
Weight
8 KB
Volume
36
Category
Article
ISSN
0931-7597

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✦ Synopsis

Abstract

For Abstract see ChemInform Abstract in Full Text.

📜 SIMILAR VOLUMES

Density Functional Theory Calculations o
Density Functional Theory Calculations of 95Mo NMR Parameters in Solid-State Compounds
✍ Jérôme Cuny; Eric Furet; Régis Gautier; Laurent Le Pollès; Chris J. Pickard; Jea 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 351 KB

## Abstract __The application of periodic density functional theory‐based methods to the calculation of ^95^Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid‐state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented‐wave