Calculation of chemical shifts of inner-shell electrons for the DNA bases by the CNDO [complete neglect of differential overlap]/2 method including the charge redistribution effect

Akira Imamura; Hiroko Fujita; Chikayoshi Nagata

doi:10.1021/ja00773a005

Calculation of chemical shifts of inner-shell electrons for the DNA bases by the CNDO [complete neglect of differential overlap]/2 method including the charge redistribution effect

Journal of the American Chemical Society ◽

10.1021/ja00773a005 ◽

1972 ◽

Vol 94 (18) ◽

pp. 6287-6293 ◽

Cited By ~ 4

Author(s):

Akira Imamura ◽

Hiroko Fujita ◽

Chikayoshi Nagata

Keyword(s):

Chemical Shifts ◽

Dna Bases ◽

Charge Redistribution ◽

Complete Neglect ◽

Neglect Of Differential Overlap ◽

Redistribution Effect

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CNDO [complete neglect of differential overlap]/2 study of NH...O hydrogen bonds in ions, zwitterions, and neutral molecules

The Journal of Physical Chemistry ◽

10.1021/j100603a006 ◽

1974 ◽

Vol 78 (10) ◽

pp. 970-980 ◽

Cited By ~ 4

Author(s):

R. D. Singh ◽

D. R. Ferro

Keyword(s):

Hydrogen Bonds ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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INDO [intermediate neglect of differential overlap] perturbation theory of magnetic shielding constants. Cabon-13 chemical shifts

Journal of the American Chemical Society ◽

10.1021/ja00767a002 ◽

1972 ◽

Vol 94 (12) ◽

pp. 4069-4076 ◽

Cited By ~ 66

Author(s):

Paul D. Ellis ◽

Gary E. Maciel ◽

James W. McIver

Keyword(s):

Perturbation Theory ◽

Chemical Shifts ◽

Magnetic Shielding ◽

Shielding Constants ◽

Neglect Of Differential Overlap

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CNDO/2 (complete neglect of differential overlap)-method for third-row molecules

Theoretica Chimica Acta ◽

10.1007/bf00526511 ◽

1973 ◽

Vol 31 (3) ◽

pp. 215-220 ◽

Cited By ~ 69

Author(s):

H. L. Hase ◽

A. Schweig

Keyword(s):

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap

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Enhanced electrical model of Lithium-based batteries accounting the charge redistribution effect

2014 Power Systems Computation Conference ◽

10.1109/pscc.2014.7038481 ◽

2014 ◽

Cited By ~ 11

Author(s):

Maryam Bahramipanah ◽

Dimitri Torregrossa ◽

Rachid Cherkaoui ◽

Mario Paolone

Keyword(s):

Electrical Model ◽

Charge Redistribution ◽

Redistribution Effect

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Allene oxide-cyclopropanone isomerization. Low barrier pathway on the CNDO [complete neglect of differential overlap]/2 energy surface

Journal of the American Chemical Society ◽

10.1021/ja00817a052 ◽

1974 ◽

Vol 96 (10) ◽

pp. 3317-3319 ◽

Cited By ~ 17

Author(s):

Melvin E. Zandler ◽

Charles E. Choc ◽

Carolyn K. Johnson

Keyword(s):

Energy Surface ◽

Allene Oxide ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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Structural and energetic predictions for simple hydrocarbons from the NDDO [neglect of diatomic differential overlap] and CNDO [complete neglect of differential overlap] semiempirical molecular orbital methods

Journal of the American Chemical Society ◽

10.1021/ja00707a001 ◽

1970 ◽

Vol 92 (4) ◽

pp. 749-753 ◽

Cited By ~ 32

Author(s):

Robert B. Davidson ◽

William L. Jorgensen ◽

Leland Cullen. Allen

Keyword(s):

Molecular Orbital ◽

Complete Neglect ◽

Neglect Of Differential Overlap ◽

Semiempirical Molecular Orbital

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Calculation of the benzene molecule with configuration interaction, spin-orbit interaction, and complete neglect of differential overlap

Soviet Physics Journal ◽

10.1007/bf00820079 ◽

1971 ◽

Vol 14 (8) ◽

pp. 1116-1119 ◽

Cited By ~ 1

Author(s):

B. F. Minaev

Keyword(s):

Configuration Interaction ◽

Benzene Molecule ◽

Orbit Interaction ◽

Spin Orbit ◽

Spin Orbit Interaction ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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CNDO [complete neglect of differential overlap] and ab initio derived .sigma.-core charges for Pariser-Parr-Pople .pi.-electron calculations on nitroaromatics

The Journal of Physical Chemistry ◽

10.1021/j100611a020 ◽

1974 ◽

Vol 78 (18) ◽

pp. 1868-1873 ◽

Cited By ~ 24

Author(s):

Michael D. Gordon ◽

J. F. Neumer

Keyword(s):

Ab Initio ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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Molecular orbital (CNDO[complete neglect of differential overlap]2 and MINDO [modified intermediate neglect of differential overlap] calculations on protonated deoxyribonucleic acid bases. Effects of base protonation on intermolecular interactions)

Journal of the American Chemical Society ◽

10.1021/ja00801a004 ◽

1973 ◽

Vol 95 (20) ◽

pp. 6544-6554 ◽

Cited By ~ 29

Author(s):

Frank. Jordan ◽

H. Dirk. Sostman

Keyword(s):

Molecular Orbital ◽

Intermolecular Interactions ◽

Deoxyribonucleic Acid ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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CNDO [complete neglect of differential overlap]/2 studies on ion solvation

The Journal of Physical Chemistry ◽

10.1021/j100642a013 ◽

1973 ◽

Vol 77 (24) ◽

pp. 2888-2896 ◽

Cited By ~ 14

Author(s):

Abha Gupta ◽

C. N. R. Rao

Keyword(s):

Ion Solvation ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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