BookDavid M. Hirst.
Summary: The main aim of this text is to demonstrate how computational methods are used to model chemical systems and to generate data which are complementary to experimental data. The computational techniques used in treating each problem are outlined with minimum detail of the numerical analysis involved. Each topic is illustrated with examples. Nielsen 9780632024315 20160527
Contents:
Molecular electronic structure
Molecular mechanics
Molecular spectroscopy
Reaction kinetics
Dynamics of chemical reactions
The liquid state
The simulation of proteins and macromolecules. Nielsen 9780632024315 20160527