Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory

Toru Shiozaki; Takeshi Yanai

doi:10.1021/acs.jctc.6b00646

Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00646 ◽

2016 ◽

Vol 12 (9) ◽

pp. 4347-4351 ◽

Cited By ~ 15

Author(s):

Toru Shiozaki ◽

Takeshi Yanai

Keyword(s):

Perturbation Theory ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Multireference Perturbation Theory

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Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00116 ◽

2018 ◽

Vol 14 (6) ◽

pp. 3014-3024 ◽

Cited By ~ 2

Author(s):

Sigurd Vogler ◽

Gökcen Savasci ◽

Martin Ludwig ◽

Christian Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Hyperfine Coupling ◽

Second Order ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Calculation of hyperfine coupling constants using second order double perturbation theory and the configuration interaction method

Computer Physics Communications ◽

10.1016/0010-4655(79)90066-3 ◽

1979 ◽

Vol 17 (1-2) ◽

pp. 27-30 ◽

Cited By ~ 13

Author(s):

B. Burton ◽

T.A. Claxton ◽

Y. Ellinger

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Second Order ◽

Coupling Constants ◽

Interaction Method ◽

Configuration Interaction Method ◽

Hyperfine Coupling Constants

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Substituent Effects on Hyperfine Coupling Constants Analyzed in Terms of p-Bound Electron Perturbation Theory

Journal of Structural Chemistry ◽

10.1023/b:jory.0000029818.45976.b0 ◽

2003 ◽

Vol 44 (5) ◽

pp. 803-812

Author(s):

Yu. B. Vysotskii ◽

V. S. Bryantsev

Keyword(s):

Perturbation Theory ◽

Hyperfine Coupling ◽

Substituent Effects ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Bound Electron

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Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1521 ◽

2005 ◽

Vol 43 (3) ◽

pp. 231-234 ◽

Cited By ~ 1

Author(s):

S. L. Fiedler ◽

J. Eloranta

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

The Journal of Chemical Physics ◽

10.1063/1.470858 ◽

1996 ◽

Vol 104 (2) ◽

pp. 629-635 ◽

Cited By ~ 12

Author(s):

Berta Fernández ◽

Ove Christiansen ◽

Ota Bludsky ◽

Poul Jo/rgensen ◽

Kurt V. Mikkelsen

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Solvated Molecules

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Paramagnetic species on catalytic surfaces—DFT investigations into structure sensitivity of the hyperfine coupling constants

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2003.10.043 ◽

2004 ◽

Vol 60 (6) ◽

pp. 1257-1265 ◽

Cited By ~ 4

Author(s):

Zbigniew Sojka ◽

Piotr Pietrzyk

Keyword(s):

Hyperfine Coupling ◽

Structure Sensitivity ◽

Coupling Constants ◽

Paramagnetic Species ◽

Hyperfine Coupling Constants ◽

Catalytic Surfaces

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Spin Polarization, Delocalization, and the Effect of Nonplanarity in Hyperfine Coupling Constants of Perfluorinated Alkyl Radicals

The Journal of Physical Chemistry A ◽

10.1021/jp070990b ◽

2007 ◽

Vol 111 (24) ◽

pp. 5294-5299 ◽

Cited By ~ 3

Author(s):

Svetlin Mitov ◽

Alexander Panchenko ◽

Emil Roduner

Keyword(s):

Spin Polarization ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Alkyl Radicals

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Quantum Chemical Investigation of Hyperfine Coupling Constants on First Coordination Sphere Water Molecule of Gadolinium(III) Aqua Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp053825+ ◽

2005 ◽

Vol 109 (48) ◽

pp. 10997-11005 ◽

Cited By ~ 30

Author(s):

Oleg V. Yazyev ◽

Lothar Helm ◽

Vladimir G. Malkin ◽

Olga L. Malkina

Keyword(s):

Water Molecule ◽

Coordination Sphere ◽

Quantum Chemical ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Chemical Investigation ◽

Hyperfine Coupling Constants ◽

Quantum Chemical Investigation ◽

Aqua Complexes

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A theoretical investigation of the effect of a sodium cation on the proton–electron hyperfine coupling constants of the cyclohexadienyl radical and some consequences for the muonium-substituted cyclohexadienyl radical, C6H6Mu, formed in zeolites

Physica B Condensed Matter ◽

10.1016/s0921-4526(00)00291-x ◽

2000 ◽

Vol 289-290 ◽

pp. 598-602 ◽

Cited By ~ 11

Author(s):

Brian Webster ◽

Roderick M. Macrae

Keyword(s):

Theoretical Investigation ◽

Hyperfine Coupling ◽

Sodium Cation ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Cyclohexadienyl Radical

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VIVO Versus VIVComplex Formation by Tridentate (O, Narom, O) Ligands: Prediction of Geometry, EPR51V Hyperfine Coupling Constants, and UV–Vis Spectra

Inorganic Chemistry ◽

10.1021/ic400186x ◽

2013 ◽

Vol 52 (9) ◽

pp. 5260-5272 ◽

Cited By ~ 37

Author(s):

Luisa Pisano ◽

Katalin Várnagy ◽

Sarolta Timári ◽

Kaspar Hegetschweiler ◽

Giovanni Micera ◽

...

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants

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