Computational Chemistry | Science Trove

Computational Chemistry  

Jeremy HarveyProfessor of Quantum Chemistry, Chemistry Department, KU Leuven, BelgiumClose
Published in Print:08 March 2018 Published Online:31 August 2023
ISBN:9780198755500
Publisher:Oxford University Press

Abstract

Computational Chemistry begins with an introduction to computation and the use of computers in chemistry. Next it turns to quantum chemistry and quantum chemical methods. The chapter that follows examines molecular mechanical methods. There follows a chapter on geometry optimization. The next couple of chapters look at dynamics and rate constants and equilibria. The last main chapter is about hybrid and multi-scale methods.

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