Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds

Antonio Rodriguez-Fortea; Pere Alemany; Tom Ziegler

doi:10.1021/jp9912004

Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds

The Journal of Physical Chemistry A ◽

10.1021/jp9912004 ◽

1999 ◽

Vol 103 (41) ◽

pp. 8288-8294 ◽

Cited By ~ 58

Author(s):

Antonio Rodriguez-Fortea ◽

Pere Alemany ◽

Tom Ziegler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts ◽

Lead Compounds

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Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01425-x ◽

1997 ◽

Vol 265 (1-2) ◽

pp. 55-59 ◽

Cited By ~ 72

Author(s):

Martin Kaupp ◽

Olga L. Malkin ◽

Vladimir G. Malkin

Keyword(s):

13C Nmr ◽

Electron Correlation ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.5b00199 ◽

2015 ◽

Vol 6 (8) ◽

pp. 1461-1466 ◽

Cited By ~ 190

Author(s):

Mao-Hua Du

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Native Defects

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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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Atomic Contributions from Spin-Orbit Coupling to29Si NMR Chemical Shifts in Metallasilatrane Complexes

Chemistry - A European Journal ◽

10.1002/chem.201200746 ◽

2012 ◽

Vol 18 (40) ◽

pp. 12803-12813 ◽

Cited By ~ 46

Author(s):

Jochen Autschbach ◽

Kiplangat Sutter ◽

Lionel A. Truflandier ◽

Erica Brendler ◽

Jörg Wagler

Keyword(s):

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts

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Corrigendum: Atomic Contributions from Spin-Orbit Coupling to29Si NMR Chemical Shifts in Metallasilatrane Complexes

Chemistry - A European Journal ◽

10.1002/chem.201203953 ◽

2012 ◽

Vol 18 (50) ◽

pp. 15903-15903 ◽

Cited By ~ 2

Author(s):

Jochen Autschbach ◽

Kiplangat Sutter ◽

Lionel A. Truflandier ◽

Erica Brendler ◽

Jörg Wagler

Keyword(s):

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts

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Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling

Journal of Chemical Theory and Computation ◽

10.1021/ct301114z ◽

2013 ◽

Vol 9 (4) ◽

pp. 1932-1948 ◽

Cited By ~ 34

Author(s):

Prakash Verma ◽

Jochen Autschbach

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

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Internuclear distance dependence of the spin–orbit coupling contributions to proton NMR chemical shifts

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00981-6 ◽

1998 ◽

Vol 295 (5-6) ◽

pp. 455-461 ◽

Cited By ~ 22

Author(s):

Boris Minaev ◽

Juha Vaara ◽

Kenneth Ruud ◽

Olav Vahtras ◽

Hans Ågren

Keyword(s):

Internuclear Distance ◽

Chemical Shifts ◽

Proton Nmr ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts ◽

Distance Dependence

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Correction to “Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error”

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.8b01949 ◽

2018 ◽

Vol 9 (14) ◽

pp. 3799-3799 ◽

Cited By ~ 2

Author(s):

Mao-Hua Du

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Native Defects

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Variational versus Perturbational Treatment of Spin–Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange

Journal of Chemical Theory and Computation ◽

10.1021/ct3009864 ◽

2013 ◽

Vol 9 (2) ◽

pp. 1052-1067 ◽

Cited By ~ 37

Author(s):

Prakash Verma ◽

Jochen Autschbach

Keyword(s):

Spin Polarization ◽

Density Functional Calculations ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Exact Exchange ◽

G Factors

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Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

Chemical Physics ◽

10.1016/j.chemphys.2011.06.013 ◽

2012 ◽

Vol 395 ◽

pp. 82-86 ◽

Cited By ~ 7

Author(s):

Qun Zeng ◽

Xiang Chu ◽

Mingli Yang ◽

De-Yin Wu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupling Effect ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Density Functional Theory Study ◽

Functional Theory

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