New Theoretical Concepts for Understanding Organic Reactions
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Published By Springer Netherlands

9789401075398, 9789400923133

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Modifications of Potential Energy Surfaces by Solvation and Catalysis

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_9 ◽

1989 ◽

pp. 231-255 ◽

Author(s):

J. Bertrán

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Multidimensional Theoretical Stereochemistry and Conformational Potential Energy Surface Topology

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_1 ◽

1989 ◽

pp. 1-31 ◽

Author(s):

I. G. Csizmadia

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Surface Topology

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Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity I Theory

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_5 ◽

1989 ◽

pp. 101-146 ◽

Author(s):

Michael A. Robb ◽

Fernando Bernardi

Keyword(s):

Chemical Reactivity

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Dynamical Formulation of Transition State Theory: Variational Transition States and Semiclassical Tunneling

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_11 ◽

1989 ◽

pp. 291-346 ◽

Author(s):

Susan C. Tucker ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Transition States ◽

State Theory ◽

Semiclassical Tunneling

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Computational Tests of Potential Energy Surfaces from Dynamical Properties

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_10 ◽

1989 ◽

pp. 257-289 ◽

Author(s):

F. A. Gianturco

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Dynamical Properties ◽

Energy Surfaces

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Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_3 ◽

1989 ◽

pp. 55-76 ◽

Author(s):

Paul G. Mezey

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Design ◽

Reaction Topology ◽

Energy Surfaces

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Solvent Effects on Potential Energy Surfaces and Chemical Kinetics

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_8 ◽

1989 ◽

pp. 219-229 ◽

Author(s):

J. L. Rivail

Keyword(s):

Potential Energy ◽

Chemical Kinetics ◽

Solvent Effects ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity II an Illustrative Application to the Diels Alder Reaction

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_6 ◽

1989 ◽

pp. 147-163 ◽

Author(s):

Fernando Bernardi ◽

Massimo Olivucci ◽

Michael A. Robb

Keyword(s):

Chemical Reactivity ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction ◽

Illustrative Application

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Theoretical Models for Reaction Dynamics in Polyatomic Molecular Systems

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_12 ◽

1989 ◽

pp. 347-372 ◽

Author(s):

William H. Miller

Keyword(s):

Reaction Dynamics ◽

Theoretical Models ◽

Molecular Systems

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Some Practical Suggestions for Optimizing Geometries and Locating Transition States

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_2 ◽

1989 ◽

pp. 33-53 ◽

Author(s):

H. Bernhard Schlege

Keyword(s):

Transition States

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