Theory and Applications of Computational Chemistry
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Toward accurate computations in photobiology

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50055-x ◽

2005 ◽

pp. 269-289

Author(s):

Adalgisa Sinicropi ◽

Massimo Olivucci

Keyword(s):

Accurate Computations

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Multiconfigurational quantum chemistry

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50068-8 ◽

2005 ◽

pp. 725-764 ◽

Author(s):

Björn O. Roos

Keyword(s):

Quantum Chemistry

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Applied density functional theory and the deMon codes 1964–2004

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50081-0 ◽

2005 ◽

pp. 1079-1097 ◽

Author(s):

D.R. Salahub ◽

A. Goursot ◽

J. Weber ◽

A.M. Köster ◽

A. Vela

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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Ab initio and DFT calculations on the Cope rearrangement, a reaction with a chameleonic transition state

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50073-1 ◽

2005 ◽

pp. 859-873 ◽

Author(s):

Weston Thatcher Borden

Keyword(s):

Dft Calculations ◽

Transition State ◽

Ab Initio ◽

Cope Rearrangement ◽

Ab Initio And Dft

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Progress in the quantum description of vibrational motion of polyatomic molecules

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50054-8 ◽

2005 ◽

pp. 251-267 ◽

Author(s):

Joel M. Bowman ◽

Stuart Carter ◽

Nicholas C. Handy

Keyword(s):

Polyatomic Molecules ◽

Vibrational Motion ◽

Quantum Description

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The CH···O hydrogen bond

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50072-x ◽

2005 ◽

pp. 831-857 ◽

Author(s):

Steve Scheiner

Keyword(s):

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Forty years of Fenske-Hall molecular orbital theory

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50083-4 ◽

2005 ◽

pp. 1143-1165 ◽

Author(s):

Charles Edwin Webster ◽

Michael B. Hall

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

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Superoperator many-body theory of molecular currents

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50057-3 ◽

2005 ◽

pp. 373-396 ◽

Author(s):

Upendra Harbola ◽

Shaul Mukamel

Keyword(s):

Many Body ◽

Many Body Theory ◽

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Clusters to functional molecules, nanomaterials, and molecular devices

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50077-9 ◽

2005 ◽

pp. 963-993 ◽

Author(s):

Kwang S. Kim ◽

P. Tarakeshwar ◽

Han Myoung Lee

Keyword(s):

Molecular Devices

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The beginnings of coupled-cluster theory

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50050-0 ◽

2005 ◽

pp. 115-147 ◽

Author(s):

Josef Paldus

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

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