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Computational Chemistry is written by Philippe G. Ciarlet and published by Gulf Professional Publishing. It's available with International Standard Book Number or ISBN identification 0444512489 (ISBN 10) and 9780444512482 (ISBN 13).
Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.