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Molecular quantum mechanics

Tác giả: Atkins, P W

Quantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, unravelling those fundamental physical principles ...

Atoms in molecules : a quantum theory

Tác giả: Bader, Richard F W

This monograph is to show that a theory can be developed to underpin the molecular structure hypothesis that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics.

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.