Lipkowitz K.B., Boyd D.B. (Eds.) Reviews in Computational Chemistry. Volume 27

John Wiley & Sons, Inc., 2011. – 510 p. – ISBN: 978-0470-58714-0Computational chemistry transcends traditional barriers separating chemistry, physics, and mathematics. It is, de facto, a product of the “Computer Age,” but the impetus for its success really lies in the hands of scientists who needed to better understand how Nature works. Chemists in particular were able to adopt computational methodology quickly, in part because there were institutions like the Quantum Chemistry Program Exchange disseminating software free of charge and websites like the Computational Chemistry List serve making available a variety of services, but also because of books like Reviews in Computational Chemistry providing tutorials and reviews, especially for nontheorists and novice molecular modelers. By and large, computational chemistry moved from the domain of the theorist to that of the bench chemist, and it has moved from the realm of chemistry to other disciplines, most notably in the biological sciences where biologists are now adopting a molecular view of living systems.
Since this book series began, we sold more than 20,000 books covering myriad topics of interest to chemists. Those topics were written by mathematicians, chemists, computer scientists, engineers, and physicists, and they cover a wide swath of computing in science, engineering, and technology. One area of research where chemists are under-represented in terms of theory and simulation, however, is in multiscale modeling. The scales typically involved here are those in, say, a molecular dynamics protein folding study where picoseconds are required for assessing molecular vibrations but milliseconds are needed to understand segmental relaxation, and length scales in materials science where angstrom-level views are needed to account for bond making and bond breaking, but micron-level and larger views are required for predicting certain bulk behavior.
Topics in Volume 27 include:
BrittleFracture:FromElasticityTheorytoAtomisticSimulations
Dissipative Particle Dynamics
Trajectory-Based Rare Event Simulations
Understanding Metal/Metal Electrical Contact Conductance from the Atomic to Continuum Scales
Molecular Detailed Simulations of Lipid Bilayers
Semiclassical Bohmian Dynamics
Prospects for Career Opportunities in Computational Chemistry