Computational Advances in Organic Chemistry: Molecular Structure and Reactivity
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Published By Springer Netherlands

9789401054393, 9789401132626

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New Opportunities for the Organic Chemist in the Computer Age

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_9 ◽

1991 ◽

pp. 355-404

Author(s):

Alan R. Katritzky ◽

Stephen J. Cato

Keyword(s):

Organic Chemist

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Theoretical Study of Homogeneous Catalysis

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_7 ◽

1991 ◽

pp. 303-321

Author(s):

J. Bertrán

Keyword(s):

Homogeneous Catalysis ◽

Theoretical Study

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Do You Have SCF Stability and Convergence Problems?

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_2 ◽

1991 ◽

pp. 167-185 ◽

Author(s):

H. B. Schlegel ◽

J. J. W. McDouall

Keyword(s):

Stability And Convergence ◽

Convergence Problems

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Post-SCF methods: Theory and Practice

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_3 ◽

1991 ◽

pp. 187-227 ◽

Author(s):

Michael A. Robb ◽

Joseph J. W. McDouall

Keyword(s):

Theory And Practice

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Some New Theoretical Methods for Treating Reaction Dynamics in Polyatomic Molecular Systems

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_6 ◽

1991 ◽

pp. 289-302 ◽

Author(s):

William H. Miller ◽

Yan-Tyng Chang ◽

Nancy Makri

Keyword(s):

Reaction Dynamics ◽

Theoretical Methods ◽

Molecular Systems

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Molecular Modelling. Semi-Empirical and Empirical Methods of Theoretical Chemistry

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_4 ◽

1991 ◽

pp. 229-259 ◽

Author(s):

Jean-Louis Rivail

Keyword(s):

Molecular Modelling ◽

Theoretical Chemistry ◽

Empirical Methods ◽

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Calculation of Photochemical Reactivity. Oligosilanes as an Illustration

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_8 ◽

1991 ◽

pp. 323-354 ◽

Author(s):

Josef Michl ◽

V. Balaji

Keyword(s):

Photochemical Reactivity

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Non-Visual Molecular Shape Analysis: Shape Changes in Electronic Excitations and Chemical Reactions

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_5 ◽

1991 ◽

pp. 261-288

Author(s):

Paul G. Mezey

Keyword(s):

Chemical Reactions ◽

Shape Analysis ◽

Molecular Shape ◽

Electronic Excitations ◽

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Some Fundamentals of Molecular Orbital Computations

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity ◽

10.1007/978-94-011-3262-6_1 ◽

1991 ◽

pp. 1-165 ◽

Author(s):

I. G. Csizmadia

Keyword(s):

Molecular Orbital

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