Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force ...
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
This is a self-contained student-friendly introduction to the key concepts of quantum chemistry. The math is developed as needed and motivated by the concepts themselves. (Midwest).
The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition.
This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory.
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations.
Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, ...
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook.
Reviews of using artificial intelligence to predict properties are J. Zupan, J. Gasteiger, Neural Networks in Chemistry and Drug Design John Wiley & Sons, ... F. J. Smith, M. Sullivan, J. Collis, S. Loughlin, Adv. Quantum Chem.