Localized orbital theory of electronic structure: A simple application

K. C. Pandey; A. R. Williams; J. F. Janak

doi:10.1103/physrevb.52.14415

Localized orbital theory of electronic structure: A simple application

Physical Review B ◽

10.1103/physrevb.52.14415 ◽

1995 ◽

Vol 52 (20) ◽

pp. 14415-14420 ◽

Cited By ~ 8

Author(s):

K. C. Pandey ◽

A. R. Williams ◽

J. F. Janak

Keyword(s):

Electronic Structure ◽

Simple Application ◽

Orbital Theory ◽

Localized Orbital

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Molecular Orbital Theory and the Electronic Structure of Molecules

Spectroscopy of Pharmaceutical Solids - Drugs and the Pharmaceutical Sciences ◽

10.1201/9780849361333.pt3 ◽

2006 ◽

pp. 91-120

Author(s):

Harry Brittain

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Structure Of Molecules

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ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 24, GEOMETRIES AND ENERGIES OF SMALL BORON COMPOUNDS, COMPARISONS WITH CARBOCATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197534295 ◽

1975 ◽

Vol 6 (34) ◽

pp. no-no

Author(s):

J. D. DILL ◽

PAUL VON R. SCHLEYER ◽

J. A. POPLE

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Boron Compounds

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Molecular orbital theory of the electronic structure of organic compounds. XI. Geometries and energies of C3H7+cations

Journal of the American Chemical Society ◽

10.1021/ja00757a001 ◽

1972 ◽

Vol 94 (2) ◽

pp. 311-321 ◽

Cited By ~ 77

Author(s):

L. Radom ◽

J. A. Pople ◽

V. Buss ◽

P. v. R. Schleyer

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory

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Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation

Journal of the American Chemical Society ◽

10.1021/ja00409a004 ◽

1981 ◽

Vol 103 (19) ◽

pp. 5649-5657 ◽

Cited By ~ 260

Author(s):

Krishnan Raghavachari ◽

Robert A. Whiteside ◽

John A. Pople ◽

Paul V. R. Schleyer

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Electron Correlation ◽

Organic Molecules ◽

Molecular Orbital Theory ◽

Orbital Theory

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ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS. 28. EOMETRIES AND ENERGIES OF SINGLET AND TRIPLET STATES OF THE C3 2 HYDROCARBONS

Chemischer Informationsdienst ◽

10.1002/chin.197641080 ◽

1976 ◽

Vol 7 (41) ◽

pp. no-no

Author(s):

W. J. HEHRE ◽

J. A. POPLE ◽

W. A. LATHAN ◽

L. RADOM ◽

E. WASSERMAN ◽

...

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Triplet States ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Singlet And Triplet States

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Non-empirical molecular orbital theory of the electronic structure of molecular crystals

Theoretica Chimica Acta ◽

10.1007/bf00549767 ◽

1975 ◽

Vol 37 (1) ◽

pp. 1-16 ◽

Cited By ~ 32

Author(s):

S�amus F. O'Shea ◽

David P. Santry

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Molecular Crystals ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Structure Of Molecular Crystals

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Molecular orbital theory of the electronic structure of organic compounds. 28. Geometries and energies of singlet and triplet states of the C3H2 hydrocarbons

Journal of the American Chemical Society ◽

10.1021/ja00431a005 ◽

1976 ◽

Vol 98 (15) ◽

pp. 4378-4383 ◽

Cited By ~ 81

Author(s):

W. J. Hehre ◽

J. A. Pople ◽

W. A. Lathan ◽

L. Radom ◽

E. Wasserman ◽

...

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Triplet States ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Singlet And Triplet States

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Molecular orbital theory for metal-halides complexes. the electronic structure and the spectrum of [PdCl4]2− ion

Inorganica Chimica Acta ◽

10.1016/s0020-1693(00)95934-6 ◽

1971 ◽

Vol 5 ◽

pp. 305-310 ◽

Cited By ~ 18

Author(s):

E. Tondello ◽

L Di Sipio ◽

G De Michelis ◽

L. Oleari

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Metal Halides ◽

Orbital Theory

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ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS. 25. ONFORMATIONS OF METHYL- AND FLUORO-SUBSTITUTED CYCLOPENTANES A D CYCLOHEXANES

Chemischer Informationsdienst ◽

10.1002/chin.197705067 ◽

1977 ◽

Vol 8 (5) ◽

pp. no-no

Author(s):

D. CREMER ◽

J. S. BINKLEY ◽

J. A. POPLE

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory

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Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes

Journal of the American Chemical Society ◽

10.1021/ja00760a011 ◽

1972 ◽

Vol 94 (5) ◽

pp. 1496-1504 ◽

Cited By ~ 259

Author(s):

Warren J. Hehre ◽

Leo Radom ◽

John A. Pople

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Charge Distributions ◽

Monosubstituted Benzenes

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