Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

Magnetic Resonance ◽

Field Calculation ◽

Chemical Shielding ◽

Atomic Orbitals ◽

Consistent Field ◽

Self Consistent ◽

Shielding Constants ◽

Self Consistent Field ◽

Self-Consistent Field–Molecular Orbital (SCF–MO) Calculations and Nuclear Magnetic Resonance Measurements for Fosfomycin and Related Compounds

Journal of Pharmaceutical Sciences ◽

10.1002/jps.2600760915 ◽

1987 ◽

Vol 76 (9) ◽

pp. 753-756 ◽

Cited By ~ 20

Author(s):

Yves G. Smeyers ◽

A. Hernández Laguna ◽

F.J. Romero-Sánchez ◽

M. Fernández-Ibañez ◽

E. Galvez-Ruano ◽

...

Keyword(s):

Magnetic Resonance ◽

Molecular Orbital ◽

Mo Calculations ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Related Compounds ◽

Structures of Acrolein−Guanine Adducts: A Semi-Empirical Self-Consistent Field and Nuclear Magnetic Resonance Spectral Study

Chemical Research in Toxicology ◽

10.1021/tx970152g ◽

1998 ◽

Vol 11 (4) ◽

pp. 284-294 ◽

Cited By ~ 9

Author(s):

Donald W. Boerth ◽

Erwin Eder ◽

Sazzad Hussain ◽

Christian Hoffman

Keyword(s):

Magnetic Resonance ◽

Spectral Study ◽

Consistent Field ◽

Self Consistent ◽

Guanine Adducts ◽

Self Consistent Field ◽

Semi Empirical ◽

Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.468310 ◽

1994 ◽

Vol 101 (8) ◽

pp. 6822-6828 ◽

Cited By ~ 16

Author(s):

Andrzej Barszczewicz ◽

Trygve Helgaker ◽

Michael/ Jaszuński ◽

Poul Jo/rgensen ◽

Kenneth Ruud

Keyword(s):

Magnetic Resonance ◽

Coupling Constants ◽

Spin Coupling ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional

The Journal of Physical Chemistry A ◽

10.1021/jp804583d ◽

2008 ◽

Vol 112 (30) ◽

pp. 6794-6799 ◽

Cited By ~ 62

Author(s):

Yan Zhao ◽

Donald G. Truhlar

Keyword(s):

Magnetic Resonance ◽

Density Functional ◽

Chemical Shielding ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Shielding Constants ◽

Solvent Dependence of14N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent

Journal of Chemical Theory and Computation ◽

10.1021/ct900258f ◽

2009 ◽

Vol 5 (9) ◽

pp. 2284-2300 ◽

Cited By ~ 9

Author(s):

Raphael F. Ribeiro ◽

Aleksandr V. Marenich ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Magnetic Resonance ◽

Chemical Shielding ◽

Electron Densities ◽

Solvent Dependence ◽

Shielding Constants ◽

Self-Consistent Field Calculation of the Nuclear Boundary Diffuseness

Physical Review ◽

10.1103/physrev.102.455 ◽

1956 ◽

Vol 102 (2) ◽

pp. 455-457 ◽

Cited By ~ 4

Author(s):

James D. Talman

Keyword(s):

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

A numerical Hartree self-consistent field calculation of an autoionization resonance parameters for a doubly excited 2s 2 , 3s 2 , and 4s 2 states of He atom with a complex absorbing potential

Chinese Physics B ◽

10.1088/1674-1056/26/8/083101 ◽

2017 ◽

Vol 26 (8) ◽

pp. 083101

Author(s):

Tsogbayar Tsednee ◽

Danny L Yeager

Keyword(s):

Field Calculation ◽

Resonance Parameters ◽

Consistent Field ◽

Doubly Excited ◽

Self Consistent ◽

Self Consistent Field ◽

He Atom

Numerical relativistic self-consistent field calculation of electron density and 〈r−3〉 for a number of electron configurations of iron and tin. Application to tin Mössbauer spectroscopy

The Journal of Chemical Physics ◽

10.1063/1.431324 ◽

1975 ◽

Vol 63 (12) ◽

pp. 5256-5262 ◽

Cited By ~ 26

Author(s):

J. L. K. F. de Vries ◽

J. M. Trooster ◽

P. Ros

Keyword(s):

Mössbauer Spectroscopy ◽

Electron Density ◽

Mossbauer Spectroscopy ◽

Field Calculation ◽

Mößbauer Spectroscopy ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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):

Magnetic Resonance ◽

Magnetic Parameter ◽

Focal Point ◽

Accurate Prediction ◽

Analysis Method ◽

Point Analysis ◽

Shielding Constants ◽

Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride

Molecular Physics ◽

10.1080/00268977400100841 ◽

1974 ◽

Vol 27 (4) ◽

pp. 917-921 ◽

Cited By ~ 11

Author(s):

M. Krauss ◽

D. Neumann

Keyword(s):

Electronic Structure ◽

Hydrogen Fluoride ◽

Dissociation Energy ◽

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field