Mathematical Challenges from Theoretical/Computational Chemistry

Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists.

Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry.

This book explores the research interface between computational chemistry and the mathematical sciences.

In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers.

It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work. Table of ContentsFront MatterExecutive SummaryIntroductionThe Emergence of Computational ChemistryExamples of Constructive Cross-Fertilization Between theMathematical Sciences and ChemistryMathematical Research Opportunities from Theoretical/ComputationalChemistryCultural Issues and Barriers to Interdisciplinary WorkConclusions and RecommendationsAfterwordGlossary