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.

Prof Ponnadurai Ramasami, CSci, CChem, FRSC, FICCE, MMast, received his PhD in Physical Chemistry and became full Professor in 2013. He leads the Computational Chemistry Group, Department of Chemistry, Faculty of Science at the University of Mauritius. The research group focuses on the use of computational methods to solve chemistry and interdisciplinary problems. The group is particularly interested to collaborate with experimentalists and try to use computational methods to complement experimental research. He has already published 260 research papers in peer-reviewed journals and he has edited several books. He is the chairman of the annual Virtual Conference on Chemistry and its Applications.

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