Reviews in Computational Chemistry, Volume 23

1. Auflage 2007
ISBN: 978-0-470-08201-0
Verlag: Polity Press

Buch, Englisch, Band 23, 520 Seiten, Format (B × H): 161 mm x 240 mm, Gewicht: 938 g

Reihe: Reviews in Computational Chemistry

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY.

FROM REVIEWS OF THE SERIES

"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."
-JOURNAL OF MOLECULAR GRAPHICS AND MODELLING

"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."
-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Autoren/Hrsg.

Lipkowitz, Kenny B

Cundari, Thomas R

Boyd, Donald B

Fachgebiete

• Technische Wissenschaften Technik Allgemein Modellierung & Simulation
• Interdisziplinäres Wissenschaften Wissenschaften: Forschung und Information Forschungsmethodik, Wissenschaftliche Ausstattung
• Naturwissenschaften Chemie Chemie Allgemein Pharmazeutische Chemie, Medizinische Chemie
• Naturwissenschaften Chemie Chemie Allgemein Chemische Labormethoden, Stöchiometrie
• Naturwissenschaften Chemie Chemie Allgemein Toxikologie, Gefahrstoffe, Sicherheit in der Chemie
• Naturwissenschaften Physik Physik Allgemein Experimentalphysik
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Inhaltsverzeichnis

1. Linear-Scaling Methods in Quantum Chemistry (Christian Ochsenfeld, Jörg Kussmann, and Daniel S. Lambrecht).

2. Conical Intersections in Molecular Systems (Spiridoula Matsika).

3. Variational Transition State Theory with Multidimensional Tunneling (Antonio Fernandez-Ramos, Benjamin A. Ellingson, Bruce C. Garrett, and Donald G. Truhlar).

4. Coarse-Grain Modeling of Polymers (Roland Faller).

5. Analysis of Chemical Information Content Using Shannon Entropy (Jeffrey W. Godden and JÜrgen Bajorath).

6. Applications of Support Vector Machines in Chemistry (Ovidiu Ivanciuc).

7. How Computational Chemistry Became Important in the Pharmaceutical Industry (Donald B. Boyd).

Acknowledgments.

References.

Author Index.

Subject Index.

Über Autor(innen)

Kenny B. Lipkowitz is a recently retired Professor of Chemistry from North Dakota State University.

Tom Cundari is Professor of Chemistry at the University of North Texas.