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Discovering chemistry with natural bond orbitals

Tác giả: Frank Weinhold, Clark R Landis

This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties.

Handbook of cluster analysis

Tác giả: Christian M Hennig, Marina Meila, Fionn Murtagh

The book describes additional approaches to cluster analysis, including constrained and semi supervised clustering, and explores other relevant issues, such as evaluating the quality of a cluster.

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.