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

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

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

Sia N A Joyce,Jonathan R Yates,Chris J Pickard,Francesco Mauri, Joyce,Jonathan R Yates,Chris J Pickard,Francesco Mauri,

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 method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has also been applied to the silicophosphate, Si(5)O(PO(4))(6), giving (31)P-(29)Si-couplings which are in excellent agreement with experiment.

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

SN Joyce,JR Yates,CJ Pickard,F Mauri,SA Joyce,JR Yates,CJ Pickard,F Mauri,

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

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: The Journal of chemical physics

VOLUME: 127

Page Numbers: 204107

Journal Abbreviation:

ISSN: 0021-9606

DAY: 28

MONTH: Nov

YEAR: 2007

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

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LANGUAGE: eng

NlmUniqueID: 375360

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

KEYWORDS: Reference Standards

MESH TERMS: chemistry

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Substance Name: Organosilicon Compounds

Registry Number: 0

Grant and Affiliation Information for A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.

AFFILIATION: Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland. sian.joyce@tyndall.ie

Country: United States

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MEDLINETA: J Chem Phys

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