A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.

A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The m...

詳細記述

書誌詳細
主要な著者: Joyce, SA, Yates, JR, Pickard, C, Mauri, F
フォーマット: Journal article
言語:English
出版事項: 2007