A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

Małgorzata Olejniczak; Radovan Bast; Trond Saue; Magdalena Pecul

doi:10.1063/1.3671390

A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

The Journal of Chemical Physics ◽

10.1063/1.3671390 ◽

2012 ◽

Vol 136 (1) ◽

pp. 014108 ◽

Cited By ~ 60

Author(s):

Małgorzata Olejniczak ◽

Radovan Bast ◽

Trond Saue ◽

Magdalena Pecul

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Simple Scheme ◽

Shielding Constants ◽

Magnetic Balance ◽

Nuclear Magnetic

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Erratum: “A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis” [J. Chem. Phys. 136, 014108 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4725184 ◽

2012 ◽

Vol 136 (23) ◽

pp. 239902 ◽

Cited By ~ 3

Author(s):

Małgorzata Olejniczak ◽

Radovan Bast ◽

Trond Saue ◽

Magdalena Pecul

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Chem Phys ◽

Simple Scheme ◽

Shielding Constants ◽

Magnetic Balance ◽

Nuclear Magnetic

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Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency

The Journal of Chemical Physics ◽

10.1063/1.5041979 ◽

2018 ◽

Vol 149 (18) ◽

pp. 184101 ◽

Cited By ~ 1

Author(s):

Kangli Wang ◽

Meng Sun ◽

Deng Cui ◽

Tonghao Shen ◽

Anan Wu ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Magnetic Parameter ◽

Focal Point ◽

Accurate Prediction ◽

Analysis Method ◽

Point Analysis ◽

Shielding Constants ◽

Nuclear Magnetic

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Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.4796485 ◽

2013 ◽

Vol 138 (12) ◽

pp. 124113 ◽

Cited By ~ 14

Author(s):

Meng Sun ◽

Igor Ying Zhang ◽

Anan Wu ◽

Xin Xu

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Accurate Prediction ◽

Basis Set ◽

Complete Basis ◽

Shielding Constants ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Nuclear Magnetic

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Ab initio calculations of the geometries and the nuclear magnetic resonance shielding constants of the silane derivatives (CH3)4−nSiCln and (SiH3)4−nSiHn (n = 0−4)

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)85034-8 ◽

1994 ◽

Vol 313 (1) ◽

pp. 111-119 ◽

Cited By ~ 4

Author(s):

Renate Wolff ◽

Reiner Radeglia

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Shielding Constants ◽

Nuclear Magnetic

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EXACT NUCLEAR MAGNETIC RESONANCE SHIELDING CONSTANTS FOR HYDRIDE, HELIUM, LITHIUM(I), OXYGEN(VI)1

The Journal of Physical Chemistry ◽

10.1021/j100827a045 ◽

1961 ◽

Vol 65 (10) ◽

pp. 1871-1872 ◽

Cited By ~ 10

Author(s):

R. E. Glick

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Shielding Constants ◽

Nuclear Magnetic

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Electroweak quantum chemistry for nuclear-magnetic-resonance-shielding constants: Impact of electron correlation

Physical Review A ◽

10.1103/physreva.74.032105 ◽

2006 ◽

Vol 74 (3) ◽

Cited By ~ 25

Author(s):

Guido Laubender ◽

Robert Berger

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Quantum Chemistry ◽

Electron Correlation ◽

Shielding Constants ◽

Nuclear Magnetic

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Nuclear magnetic resonance shielding constants in XH4group XIV hydrides

Molecular Physics ◽

10.1080/00268970600662549 ◽

2006 ◽

Vol 104 (13-14) ◽

pp. 2139-2148 ◽

Cited By ~ 16

Author(s):

Michał Jaszuński ◽

Kenneth Ruud

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Shielding Constants ◽

Nuclear Magnetic

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On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

Journal of Chemical Theory and Computation ◽

10.1021/ct700285j ◽

2008 ◽

Vol 4 (2) ◽

pp. 267-277 ◽

Cited By ~ 45

Author(s):

Jacob Kongsted ◽

Kestutis Aidas ◽

Kurt V. Mikkelsen ◽

Stephan P. A. Sauer

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Hydrogen Bonding ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Shielding Constants ◽

Nuclear Magnetic

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Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants

Chemical Physics Letters ◽

10.1016/j.cplett.2007.12.008 ◽

2008 ◽

Vol 451 (4-6) ◽

pp. 226-232 ◽

Cited By ~ 41

Author(s):

Jacob Kongsted ◽

Kenneth Ruud

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Solvent Effects ◽

Zero Point ◽

Shielding Constants ◽

Optical Rotations ◽

Nuclear Magnetic

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Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods

The Journal of Chemical Physics ◽

10.1063/1.3608153 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044306 ◽

Cited By ~ 43

Author(s):

Vaida Arcisauskaite ◽

Juan I. Melo ◽

Lars Hemmingsen ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Computational Methods ◽

Chemical Shifts ◽

Shielding Constants ◽

Nuclear Magnetic

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