Computational chemistry is the use of computer programs to solve either quantum or physical chemistry related problems. It is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry. The Reviews in Computational Chemistry series brings together authorities in the field of computer-aided molecular research to cover topics which will prove of interest to both practitioners and students. The chapters can be used for tutorials to introduce the many facets of computational chemistry. The authors have also provided the necessary...

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF...

The Reviews in Computational Chemistry series brings together authorities in the field of computer aided molecular research. It contains updated and comprehensive compendiums of molecular modelling software, listing hundreds of programs, services and suppliers that will be of considereable use to chemists.

The chapters in this series 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. The authors provide the necessary background and theory, strategies for using the methods correctly, pitfalls to avoid, applications and references.

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and...

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX.
FROM REVIEWS OF THE SERIES
"Reviews in Computational Chemistry...

REVIEWS IN COMPUTATIONAL CHEMISTRY
Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari

This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS.

FROM REVIEWS OF THE SERIES
"Reviews in...

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...