Theory of nuclear electric shielding in molecules (original) (raw)
Equation-of-motion approach to frequency-dependent nuclear electric shielding tensors in the HF molecule
Riccardo Zanasi
Physical Review A, 1983
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Frequency-dependence of the nuclear electric shielding in the HF molecule via equation-of-motion-approaches
Elda Rossi
Journal of Molecular Structure, 1983
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Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
Paolo Lazzeretti, Vebjørn Bakken, Alessandro Soncini
Chemical Physics, 2002
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Calculation of infrared and vibrational circular dichroism intensities via nuclear electromagnetic shieldings
Paolo Lazzeretti
The Journal of Physical Chemistry, 1993
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Electric and magnetic nuclear shielding tensors: A study of the water molecule
Riccardo Zanasi
Physical Review A, 1986
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Calculations of the magnetic shielding constants of heavy nuclei in polyatomic molecules
Riccardo Zanasi
International Journal of Quantum Chemistry, 1977
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Hydrogen Bonding Effects on the 15N and 1H Shielding Tensors in Nucleic Acid Base Pairs
Radovan Fiala
Journal of Magnetic Resonance, 2000
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Carbon and proton shielding tensors in methyl halides
Perttu Lantto, Jukka Jokisaari
Physical Chemistry Chemical Physics, 2010
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Zero-Point Vibrational Effects on Proton Shieldings: Functional-Group Contributions from ab Initio Calculations
Kenneth Ruud
Journal of the American Chemical Society, 2001
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Nuclear shielding constants by density functional theory with gauge including atomic orbitals
Trygve Helgaker
Journal of Chemical …, 2000
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Calculation of nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule
Kurt Mikkelsen
The Journal of Chemical Physics, 1996
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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
Róbert Izsák
Journal of chemical theory and computation, 2018
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Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
Marta Ferraro
The Journal of Chemical Physics, 2008
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Connection between the nuclear electric shielding tensor and the infrared intensity
Paolo Lazzeretti
Chemical Physics Letters, 1984
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Multiconfigurational self-consistent field calculations of nuclear shieldin& using London atomic orbitals
Trygve Helgaker
1994
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The theory of sternheimer shielding in molecules in external fields
Paolo Lazzeretti
Chemical Physics, 1989
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Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
Jonathan Bohmann
Chemical Physics, 1997
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The density functional calculation of nuclear shielding constants using London atomic orbitals
Susan Colwell
The Journal of Chemical Physics, 1995
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CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCl, HCN and SH2
Marta Ferraro
Journal of Molecular Structure: THEOCHEM, 2000
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An ab initio study of the 19F nuclear magnetic resonance chemical shielding tensor in the hydrogen difluoride ion FHF− and its variation with bond length and angle deformation
Neil Peirson
Journal of Molecular Structure: THEOCHEM, 1993
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Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces
Stephan P. A. Sauer
2000
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Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model
Roberto Cammi
The Journal of Chemical Physics, 1999
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Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation
josep miquel palaudàrias martí
Chemical Physics, 1997
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On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding
Stephan P. A. Sauer
Journal of Chemical Theory and Computation, 2008
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Supplementary: Carbon and proton shielding tensors in methyl halides, PCCP, 12, 2679 (2010)
Jukka Jokisaari
2012
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Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Molecules
Tadeusz Pluta, Jakub Kaminsky
Journal of Chemical Theory and Computation, 2010
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Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new O absolute shielding scale
Trygve Helgaker
1998
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Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new [sup 17]O absolute shielding scale
K. Ruud
The Journal of Chemical Physics, 1998
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A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules
Jose Eduardo Andre
The Journal of Chemical Physics, 1997
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