Computational Chemistry Methods

Download or read book Computational Chemistry Methods written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-08-10 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.