The many-body expansion approach to ab initio calculation of electric field gradients in molecular crystals
Author:
Affiliation:
1. Institute “Jožef Stefan”, Jamova 39, 1000 Ljubljana, Slovenia
Funder
Javna Agencija za Raziskovalno Dejavnost RS
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5144735
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1. Determination of Electronic Structure of Molecules from Nuclear Quadrupole Effects
2. DFT and HF–DFT calculations of quadrupole coupling constants in molecules
3. Density functional theory calculations of nuclear quadrupole coupling constants with calibrated14N quadrupole moments
4. Analysis of the NQR parameters in 2-nitro-5-methylimidazole derivatives by quantum chemical calculations
5. Accurate 13C and 15N Chemical Shift and 14N Quadrupolar Coupling Constant Calculations in Amino Acid Crystals: Zwitterionic, Hydrogen-Bonded Systems
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