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ChemInform Abstract: Density Functional Theory Calculations of Solid Solutions of Fluor- and Chlorapatites.

✍ Scribed by N. H. de Leeuw

Publisher
John Wiley and Sons
Year
2010
Weight
21 KB
Volume
33
Category
Article
ISSN
0931-7597

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✦ Synopsis

Abstract

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

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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