Calculation of nuclear quadrupole coupling constants in pyrazole and imidazole from ab initio wavefunctions
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
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1. A systematic investigation of cooperativity between two types of hydrogen bonding in the nonlinear clusters of an aromatic molecule: Pyrazole;Journal of Molecular Structure;2014-06
2. A coupled-cluster study of the structure and vibrational spectra of pyrazole and imidazole;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2003-07
3. Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations;Chemical Physics;2003-07
4. Nuclear quadrupole coupling tensors for hydrazine, methylhydrazine, and 1,2-dimethylhydrazine as determined by microwave spectroscopy and ab initio calculation;The Journal of Physical Chemistry;1987-02
5. Electronic structure and bonding of the blue copper site in plastocyanin;Journal of the American Chemical Society;1985-07
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