Statistical atomic models with complete neglect of differential overlap for the study of free and confined systems

International Journal of Quantum Chemistry ◽

10.1002/qua.20452 ◽

2005 ◽

Vol 102 (5) ◽

pp. 897-910 ◽

Author(s):

S. A. Cruz ◽

C. Díaz-García ◽

G. Covarrubias

Keyword(s):

Confined Systems ◽

Atomic Models ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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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 ◽

Author(s):

R. D. Singh ◽

D. R. Ferro

Keyword(s):

Hydrogen Bonds ◽

Complete Neglect ◽

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 ◽

Author(s):

H. L. Hase ◽

A. Schweig

Keyword(s):

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap

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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 ◽

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 ◽

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 ◽

Author(s):

B. F. Minaev

Keyword(s):

Configuration Interaction ◽

Benzene Molecule ◽

Orbit Interaction ◽

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 ◽

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 ◽

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 ◽

Author(s):

Abha Gupta ◽

C. N. R. Rao

Keyword(s):

Ion Solvation ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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Complete neglect of differential overlap calculations on second-row molecules

Journal of the American Chemical Society ◽

10.1021/ja01015a002 ◽

1968 ◽

Vol 90 (13) ◽

pp. 3309-3313 ◽

Author(s):

D. P. Santry

Keyword(s):

Complete Neglect ◽

Neglect Of Differential Overlap

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A modified parametrization scheme for the complete neglect of differential overlap method with relativistic correction of orbital exponents and energy levels with particular applications to rare earth compounds

The Journal of Chemical Physics ◽

10.1063/1.462813 ◽

1992 ◽

Vol 96 (6) ◽

pp. 4518-4525

Author(s):

G. S. Wu ◽

H. Ma ◽

S. H. Lin

Keyword(s):

Energy Levels ◽

Relativistic Correction ◽

Rare Earth Compounds ◽

Parametrization Scheme ◽

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap ◽

Orbital Exponents

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