Computational Chemistry: A Practical Guide for App Applying Techniques to Real World Problems (Hardcover)

Thanks to the proliferation of inexpensive, easy-to-use computational chemistry programs, the average laboratory chemist now has access to powerful tools once reserved solely for highly trained specialists. Computational Chemistry was designed specifically to enable chemists to add computational chemistry techniques to their working arsenal.

This book supplies the expert advice and guidance needed to confidently choose and successfully apply the correct computational chemistry techniques to an array of real world scientific problems. Computational chemist David Young provides clear-cut descriptions and step-by-step instructions for solving technical problems. He explores basic techniques in the field with a focus on their relative strengths and limitations. In addition, Young treats a range of advanced techniques from an easy-to-understand, nonmathematical standpoint, including transition structures, reaction coordinates, reaction rates, convergence problems, QM/MM, solvation, nonlinear optical properties, relativistic effects, mesoscale methods, and more.

Computational Chemistry features:

• Prioritized lists of methods for attacking difficult computational chemistry problems
• Brief critical reviews of most commercially available software packages, assessing each for its overall effectiveness and practical utility
• A review of the material from the perspective of various chemical systems (such as organic molecules, inorganics, biomolecules, polymers, liquids, or solids)

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