Reviews in Computational Chemistry

In fast allen Bereichen der Wissenschaft der Moleküle - von der organischen über die anorganische, medizinische, physikalische und biologische bis zur analytischen Chemie - spielen moderne Rechenmethoden eine immer wichtigere Rolle. An Einsteiger und erfahrene Fachleute gleichermaßen wendet sich diese erfolgreiche und praxiserprobte Reihe, die Algorithmen aus der Quantenchemie, der Molekülmechanik und -dynamik sowie der QSAR erfasst. Die Methoden werden mit theoretischem Hintergrund, Hinweisen zur richtigen Anwendung, Warnungen vor häufigen Fehlern und einer umfangreichen Bibliographie besprochen.

Informationen zum Autor Kenny B. Lipkowitz , PhD, is a retired Professor of Chemistry from North Dakota State University. Raima Larter is Professors of Chemistry at Indiana University - Purdue University at Indianapolis. Thomas R. Cundari is Professor of Chemistry at the University of Memphis. Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters. Klappentext The Reviews in Computational Chemistry series brings together leading authorities in the field. The chapters in this book series are written to teach the newcomer and update the expert. Topics include computational chemistry, molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). Detailed author and subject indices on each volume help the reader to quickly discover particular topics. The chapters are approached in a tutorial manner and written in a non-mathematical style allowing students and researchers to access computational methods outside their immediate area of expertise. Zusammenfassung A series that brings together leading authorities in the field to present chapters to teach the newcomer and update the expert. Topics include computational chemistry, molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). Inhaltsverzeichnis 1. Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters (Robert Q. Topper, et al.).2. Computing Hydrophobicity (David E. Smith and Anthony D.J. Haymet).3. Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations (Lipeng Sun and William L. Hase).4. The Poisson-Boltzmann Equation (Gene Lamm).Author Index.Subject Index....

Autorentext

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

Raima Larter is Professors of Chemistry at Indiana University - Purdue University at Indianapolis.

Thomas R. Cundari is Professor of Chemistry at the University of Memphis.

Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters.

Klappentext

The Reviews in Computational Chemistry series brings together leading authorities in the field. The chapters in this book series are written to teach the newcomer and update the expert. Topics include computational chemistry, molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). Detailed author and subject indices on each volume help the reader to quickly discover particular topics. The chapters are approached in a tutorial manner and written in a non-mathematical style allowing students and researchers to access computational methods outside their immediate area of expertise.

Zusammenfassung
A series that brings together leading authorities in the field to present chapters to teach the newcomer and update the expert. Topics include computational chemistry, molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR).

Inhalt

1. Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters (Robert Q. Topper, et al.). 2. Computing Hydrophobicity (David E. Smith and Anthony D.J. Haymet). 3. Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations (Lipeng Sun and William L. Hase). 4. The Poisson-Boltzmann Equation (Gene Lamm). Author Index. Subject Index.