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Advances in Quantum Chemistry

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Ab Initio Studies of Orbital Hybridization in Polyatomic Molecules

J. D. Petke and J. L. Whitten
The Journal of Chemical Physics 51 (8) 3166 (1969)
DOI: 10.1063/1.1672490
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Limits on the localized interpretation of molecular orbital wavefunctions

R. Daudel, M.E. Stephens, E. Kapuy and C. Kozmutza
Chemical Physics Letters 40 (2) 194 (1976)
DOI: 10.1016/0009-2614(76)85057-9
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Increased-valence structures and spin-coupled valence bond descriptions of 1,3-dipolar molecules

Richard D. Harcourt
Journal of Molecular Structure: THEOCHEM 259 155 (1992)
DOI: 10.1016/0166-1280(92)87011-N
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The dataset of covalent bond lengths resulting from the first-principle calculations

Tymofii Yu. Nikolaienko, Valerii S. Chuiko and Leonid A. Bulavin
Computational and Theoretical Chemistry 1163 112508 (2019)
DOI: 10.1016/j.comptc.2019.112508
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Localization and Delocalization in Quantum Chemistry

Ph. Millié, B. Lévy and G. Berthier
Localization and Delocalization in Quantum Chemistry 59 (1975)
DOI: 10.1007/978-94-010-1778-7_7
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Electronic Structure of Ammonia

A. B. F. Duncan
The Journal of Chemical Physics 27 (2) 423 (1957)
DOI: 10.1063/1.1743740
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σ and π Electrons in Organic Compounds

W. Kutzelnigg, G. Re and G. Berthier
Fortschritte der Chemischen Forschung, σ and π Electrons in Organic Compounds 22 1 (1971)
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The molecular orbital theory of chemical valency. V. The structure of water and similar molecules

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences 202 (1070) 323 (1950)
DOI: 10.1098/rspa.1950.0103
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Pair density analysis of semiempirical wave functions: Study of water molecule including environmental effects

R. Constanciel and H. Gritli
International Journal of Quantum Chemistry 17 (6) 1047 (1980)
DOI: 10.1002/qua.560170603
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LCAO Molecular Orbital Computation of Resonance Energies of Benzene and Butadiene, with General Analysis of Theoretical Versus Thermochemical Resonance Energies

Robert S. Mulliken and Robert G. Parr
The Journal of Chemical Physics 19 (10) 1271 (1951)
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Bond electron pair: Its relevance and analysis from the quantum chemistry point of view

Jean-Paul Malrieu, Nathalie Guihéry, Carmen jiménez Calzado and Celestino Angeli
Journal of Computational Chemistry 28 (1) 35 (2007)
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The nature of σ-bonds in saturated and unsaturated hydrocarbons

David Peters
Tetrahedron 19 143 (1963)
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Some calculations on the ethylene molecule

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences 218 (1135) 464 (1953)
DOI: 10.1098/rspa.1953.0119
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