Theoretical and Computational Chemistry

Modern research in the chemical sciences seeks not only to make useful molecules and materials but to understand, design, and control their properties. Theory is at the very center of this effort, providing the framework for an atomic and molecular level description of chemical structure and reactivity that forms the basis for interpreting experimental data and provides guidance toward new experimental directions. We decided to edit this book for those who see the potential benefit of using theoretical and computational chemistry but need practical insight into using the know-how. This book aims to review the state of the art and to provide the readers with a comprehensive and in-depth understanding of recent developments and innovative analysis of the subject. Drug design is an expensive and time-consuming process. Any method that allows reducing the time and the costs of the drug development project can have great practical value for the pharmaceutical industry.