Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20

Ola B. Lutnæs; Trygve Helgaker; Michał Jaszuński

doi:10.1080/00268970802467994

Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20

Molecular Physics ◽

10.1080/00268970802467994 ◽

2008 ◽

Vol 106 (20) ◽

pp. 2357-2365 ◽

Cited By ~ 2

Author(s):

Ola B. Lutnæs ◽

Trygve Helgaker ◽

Michał Jaszuński

Keyword(s):

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

The Journal of Chemical Physics ◽

10.1063/1.1321310 ◽

2000 ◽

Vol 113 (21) ◽

pp. 9410-9418 ◽

Cited By ~ 155

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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H2 O, H2 , HF, F2 and F2 O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2500 ◽

2009 ◽

Vol 47 (11) ◽

pp. 959-970 ◽

Cited By ~ 28

Author(s):

Teobald Kupka

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

The Journal of Chemical Physics ◽

10.1063/1.481874 ◽

2000 ◽

Vol 113 (3) ◽

pp. 936-947 ◽

Cited By ~ 178

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Heavy Metal ◽

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Metal Compounds ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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13C and 1H nuclear magnetic shielding and spin–spin coupling constants of 13C-enriched iodomethane in gaseous mixtures with SF6 and CO2

Journal of Molecular Structure ◽

10.1016/j.molstruc.2003.11.061 ◽

2004 ◽

Vol 704 (1-3) ◽

pp. 311-313 ◽

Cited By ~ 10

Author(s):

Marcin Wilczek ◽

Marek Kubiszewski ◽

Karol Jackowski

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Gaseous Mixtures ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.1569846 ◽

2003 ◽

Vol 118 (21) ◽

pp. 9572-9581 ◽

Cited By ~ 110

Author(s):

Torgeir A. Ruden ◽

Ola B. Lutnæs ◽

Trygve Helgaker ◽

Kenneth Ruud

Keyword(s):

Density Functional Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin−Spin Coupling Constants of o-Benzyne

Journal of Chemical Theory and Computation ◽

10.1021/ct600234n ◽

2006 ◽

Vol 3 (1) ◽

pp. 86-94 ◽

Cited By ~ 31

Author(s):

Trygve Helgaker ◽

Michał Jaszuński

Keyword(s):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Nuclear Shielding ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab initio study of the nuclear spin—spin coupling constants and magnetic shielding constants in silicon derivatives via the equations-of-motion method

Chemical Physics ◽

10.1016/0301-0104(86)85099-6 ◽

1986 ◽

Vol 103 (1) ◽

pp. 29-33 ◽

Cited By ~ 35

Author(s):

G. Fronzoni ◽

V. Galasso

Keyword(s):

Nuclear Spin ◽

Equations Of Motion ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Ab Initio Study ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Motion Method

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15N, 13C and 1H nuclear magnetic shielding and spin–spin coupling constants of 1-13C, 15N-enriched acetonitrile in gaseous mixtures with SF6 and CO2

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00598-5 ◽

2002 ◽

Vol 358 (3-4) ◽

pp. 263-270 ◽

Cited By ~ 23

Author(s):

M. Wilczek ◽

W. Koźmiński ◽

K. Jackowski

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Gaseous Mixtures ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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19F and 29Si nuclear magnetic shielding and spin–spin coupling constants in silicon tetrafluoride and hexafluorodisiloxane in the gaseous state

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.09.046 ◽

2013 ◽

Vol 1036 ◽

pp. 168-173 ◽

Cited By ~ 3

Author(s):

Włodzimierz Makulski

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Silicon Tetrafluoride ◽

Magnetic Shielding ◽

Gaseous State ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Indirect nuclear spin–spin coupling constants in 1,2-diboretane-3-ylidene, a homoaromatic system withπ andσ 3c/2e bonds. Comparison of experimental data with calculations using density functional theory(DFT)

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1372 ◽

2004 ◽

Vol 42 (6) ◽

pp. 490-495 ◽

Cited By ~ 15

Author(s):

Bernd Wrackmeyer ◽

Armin Berndt

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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