Computational Theoretical Organic Chemistry
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20

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5

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Published By Springer Netherlands

9789400984745, 9789400984721

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Out-of-Plane Bending Coordinates for Tetraatomic Molecules

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_17 ◽

1981 ◽

pp. 397-402

Author(s):

R. P. Steer ◽

P. G. Mezey ◽

A. Kapur

Keyword(s):

Out Of Plane ◽

Plane Bending

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Theoretical Aspects of Small Molecule Rydberg Photochemistry

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_16 ◽

1981 ◽

pp. 379-395 ◽

Cited By ~ 2

Author(s):

E. M. Evleth ◽

E. Kassab

Keyword(s):

Small Molecule

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An Internal Invariant Reaction Pathway by the Acceleration Method

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_9 ◽

1981 ◽

pp. 175-181

Author(s):

Michel SANA

Keyword(s):

Invariant Reaction ◽

Reaction Pathway ◽

Acceleration Method

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Analytic Energy Gradients for Open-Shell Restricted-Hartree-Fock, Limited Multiconfiguration Scf, and Large Scale Configuration Interaction Wavefunctions.

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_8 ◽

1981 ◽

pp. 161-174

Author(s):

John D. Goddard

Keyword(s):

Configuration Interaction ◽

Large Scale ◽

Open Shell ◽

Hartree Fock

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The Configuration Interaction Method

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_5 ◽

1981 ◽

pp. 77-100

Author(s):

B. Nagy Otto

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method

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Development of a Computational Strategy in Electronic Structure Calculations: Error Analysis in Configuration Interaction Treatments

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_4 ◽

1981 ◽

pp. 55-76 ◽

Cited By ~ 27

Author(s):

Robert J. Buenker ◽

Sigrid D. Peyerimhoff ◽

Pablo J. Bruna

Keyword(s):

Electronic Structure ◽

Error Analysis ◽

Configuration Interaction ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Computational Strategy

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Single- and Multi-Configuration Self Consistent Field Methods

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_3 ◽

1981 ◽

pp. 21-54

Author(s):

Michael A. Robb ◽

Richard H. A. Eade

Keyword(s):

Field Methods ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Rotational Barriers in Vinyl Compounds

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_15 ◽

1981 ◽

pp. 371-377

Author(s):

George R. Maré

Keyword(s):

Rotational Barriers

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Triplet Oxiranes : Application of Quantum Mechanical Methods to the Study of the Reactions of Triplet Isomeric Oxiranes

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_14 ◽

1981 ◽

pp. 335-369

Author(s):

George R. Maré

Keyword(s):

Quantum Mechanical ◽

Mechanical Methods

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Perturbational Molecular Orbital Analysis

Computational Theoretical Organic Chemistry ◽

10.1007/978-94-009-8472-1_12 ◽

1981 ◽

pp. 233-252 ◽

Cited By ~ 7

Author(s):

Myung-Hwan Whangbo

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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