Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics
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Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_9 ◽

2005 ◽

pp. 247-268 ◽

Author(s):

Jiali Gao ◽

Yirong Mo

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Chemical Reactions ◽

Valence Bond ◽

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Mechanistic Studies of Solvation Dynamics in Liquids

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_7 ◽

2005 ◽

pp. 207-233 ◽

Author(s):

Branka M. Ladanyi

Keyword(s):

Solvation Dynamics ◽

Mechanistic Studies

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Theoretical Chemistry for Heterogeneous Reactions of Atmospheric Importance. The HC1+CIONO2 Reaction on Ice

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_8 ◽

2005 ◽

pp. 235-245

Author(s):

Roberto Bianco ◽

James T. Hynes

Keyword(s):

Theoretical Chemistry ◽

Heterogeneous Reactions

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Classical and Quantum Rate Theory for Condensed Phases

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_1 ◽

2005 ◽

pp. 1-46 ◽

Author(s):

Eli Pollak

Keyword(s):

Rate Theory ◽

Condensed Phases

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Proton Transfer in Condensed Phases: Beyond the Quantum Kramers Paradigm

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_3 ◽

2005 ◽

pp. 69-90

Author(s):

Dimitri Antoniou ◽

Steven D. Schwartz

Keyword(s):

Proton Transfer ◽

Condensed Phases

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Semiclassical Surface Hopping Methods for Nonadiabatic Transitions in Condensed Phases

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_6 ◽

2005 ◽

pp. 185-206

Author(s):

Michael F. Herman

Keyword(s):

Condensed Phases ◽

Surface Hopping ◽

Nonadiabatic Transitions

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Orbital-Free Kinetic-Energy Density Functional Theory

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_5 ◽

2005 ◽

pp. 117-184 ◽

Author(s):

Yan Alexander Wang ◽

Emily A. Carter

Keyword(s):

Density Functional Theory ◽

Energy Density ◽

Kinetic Energy ◽

Density Functional ◽

Kinetic Energy Density ◽

Energy Density Functional ◽

Functional Theory ◽

Kinetic Energy Density Functional ◽

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Methods for Finding Saddle Points and Minimum Energy Paths

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_10 ◽

2005 ◽

pp. 269-302 ◽

Author(s):

Graeme Henkelman ◽

Gísli Jóhannesson ◽

Hannes Jónsson

Keyword(s):

Minimum Energy ◽

Saddle Points ◽

Minimum Energy Paths

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Feynman Path Centroid Dynamics

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_2 ◽

2005 ◽

pp. 47-65 ◽

Author(s):

Gregory A. Voth

Keyword(s):

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