Density functional theory calculations of nuclear quadrupole coupling constants with calibrated14N quadrupole moments-Reference-Cited by-同舟云学术

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Density functional theory calculations of nuclear quadrupole coupling constants with calibrated14N quadrupole moments

Published:2001-06-20 Issue:12 Volume:99 Page:1039-1051
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

SICILIA E.,DE LUCA G.,CHIODO S.,RUSSO N.,CALAMINICI P.,KOSTER A. M.,JUG K.

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

http://www.tandfonline.com/doi/pdf/10.1080/00268970110042820

Reference62 articles.

1. One‐electron properties of several small molecules calculated using the local density approximation within density functional theory

2. Approximation of the molecular electrostatic potential in a gaussian density functional method

3. Prediction of11B Quadrupole Coupling Constants in Molecules

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1. The many-body expansion approach to ab initio calculation of electric field gradients in molecular crystals;The Journal of Chemical Physics;2020-03-31

2. Nuclear Quadrupole Coupling Constants for N2O: Experiment and Theory;The Journal of Physical Chemistry A;2012-09-24

3. Coupled cluster and DFT calculations of 14N nuclear quadrupole coupling constants;International Journal of Quantum Chemistry;2011-08-30

4. DFT Investigation of Nuclear 14N Quadrupole Coupling Constants for Four HMX Polymorphs;Chinese Journal of Chemistry;2010-04-29

5. Investigation of intermolecular hydrogen bond interactions in crystalline l-Cysteine by DFT calculations of the oxygen-17, nitrogen-14, and hydrogen-2 EFG tensors and AIM analysis;Biophysical Chemistry;2009-04

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