ý kiến bạn đọc

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.

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.