STRUCTURAL AND ELECTRONIC PROPERTIES OF THE DPPC MOLECULE

The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.

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Semi-empirical self-consistent-field molecular-orbital theory of molecules

Journal of Molecular Structure ◽

10.1016/0022-2860(72)85205-0 ◽

1972 ◽

Vol 14 (3) ◽

pp. 474-475

Author(s):

H. T

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Semi Empirical

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A test of the bay-region mechanism in carcinogenesis for monomethyl benz[a]anthracenes in a self-consistent-field molecular orbital theory

Mutation Research Letters ◽

10.1016/0165-7992(86)90136-3 ◽

1986 ◽

Vol 175 (1) ◽

pp. 1-4 ◽

Cited By ~ 1

Author(s):

Rabi Majumdar ◽

Ashoke R. Thakur ◽

Satish C. Mathur ◽

Keya Roy ◽

Ramadhar Singh

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle–Salvetti Electron–Nucleus Correlation Functional

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.82.1133 ◽

2009 ◽

Vol 82 (9) ◽

pp. 1133-1139 ◽

Cited By ~ 18

Author(s):

Yutaka Imamura ◽

Yasuhiro Tsukamoto ◽

Hiroyoshi Kiryu ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Molecular‐Orbital Theory for Infinite Systems: Self‐Consistent Field Perturbation Treatment of Hydrogen‐Bonded Molecules

The Journal of Chemical Physics ◽

10.1063/1.1676657 ◽

1971 ◽

Vol 55 (8) ◽

pp. 3743-3751 ◽

Cited By ~ 27

Author(s):

J. Bacon ◽

F. P. Santry

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Field Perturbation ◽

Infinite Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Hydrogen Bonded

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Self‐Consistent‐Field Molecular Orbital Theory of the Chemical Bond. I. Formal Theory

The Journal of Chemical Physics ◽

10.1063/1.1672211 ◽

1969 ◽

Vol 51 (4) ◽

pp. 1559-1566 ◽

Cited By ~ 26

Author(s):

David Peters

Keyword(s):

Chemical Bond ◽

Molecular Orbital ◽

Formal Theory ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Mutagenicity and K-region reactivity of monomethyl derivatives of benz(a)anthracene in a self-consistent-field molecular orbital theory

Biochemical and Biophysical Research Communications ◽

10.1016/0006-291x(82)91786-7 ◽

1982 ◽

Vol 106 (3) ◽

pp. 836-841 ◽

Cited By ~ 6

Author(s):

Rabi Majumdar ◽

S.C. Mathur ◽

Keya Roy

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Derivatives Of

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Generalized-molecular-orbital theory: Simple multiconfiguration self-consistent-field method

International Journal of Quantum Chemistry ◽

10.1002/qua.560140508 ◽

1978 ◽

Vol 14 (5) ◽

pp. 613-621 ◽

Cited By ~ 6

Author(s):

Michael B. Hall

Keyword(s):

Molecular Orbital ◽

Field Method ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A Self-Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept

Bulletin des Sociétés Chimiques Belges ◽

10.1002/bscb.19750840305 ◽

2010 ◽

Vol 84 (3) ◽

pp. 145-158 ◽

Cited By ~ 2

Author(s):

H. P. Figeys ◽

P. Geerlings ◽

C. van Alsenoy

Keyword(s):

Molecular Orbital ◽

Valence State ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Neglect Of Differential Overlap ◽

Atomic Valence

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Self-consistent Field Molecular Orbital Theory

Principles and Applications of Quantum Chemistry ◽

10.1016/b978-0-12-803478-1.00003-0 ◽

2016 ◽

pp. 63-125

Author(s):

V.P. Gupta

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Open-Shell Self-Consistent-Field Molecular-Orbital Theory for Transition-Metal Clusters

Physical Review B ◽

10.1103/physrevb.4.1721 ◽

1971 ◽

Vol 4 (6) ◽

pp. 1721-1733 ◽

Cited By ~ 52

Author(s):

James W. Richardson ◽

Thomas F. Soules ◽

David M. Vaught ◽

Ralph R. Powell

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Metal Clusters ◽

Open Shell ◽

Molecular Orbital Theory ◽

Transition Metal Clusters ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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