This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry.
There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field.
Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly....

This series is reviewing advances in the rapidly growing and evolving field of computational chemistry. It was established to keep track of the many new developments and is therefore providing a valuable service to the scientific community.

Computational chemistry is increasingly used in conjunction with organic, inorganic medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This 11-volume set aims to keep readers abreast of developments in computational chemistry.

This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics covered in Volume 18 include molecular modeling, computer-assisted molecular design (camd), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (qsar).

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...

VOLUME 12: REVIEWS IN COMPUTATIONAL CHEMISTRY

Kenny B. Lipkowitz and Donald B. Boyd

HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE...

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.