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Understanding molecular simulation : from algorithms to applications : 2nd ed.

Tác giả: Daan Frenkel, Berend Smit

This book explains the physics behind the recipes of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application.

Computational chemistry : a practical guide for applying techniques to real world problems

Tác giả: David C Young

This book focuses on accurately applying computational chemistry techniques to everyday chemistry problems, describes how the choice of methods of software affects requirements for computer memory and processing time.

Quantum chemistry : 7th ed.

Tác giả: Ira N Levine

This books covers quantum mechanics, atomic structure, and molecular electronic structure, and provides a thorough, unintimidating treatment of operators, differential equations, simultaneous linear equations, and other areas of required math.

Computational chemistry workbook : learning through examples

Tác giả: Thomas Heine, Jan Ole Joswig, Achim Gelessus

This textbook contains 16 different examples transforming the theories into applications invarious fields of chemistry. Includes a Live CD with a bootable Linux system and all the necessary programs, while not being restricted to a particular computer code.

Quantum mechanics in chemistry

Tác giả: George C Schatz, Mark A Ratner

Introduces basic formalism of time dependent quantum mechanics and occupation number representations, focuses on scattering theory uses its concepts to develop basic theories of chemical reaction rates, and more.