Principles And Applications Of Computational And Molecular Chemistry
The necessity of computational chemistry arises from the well-known fact that apart from relatively recent results concerning the hydrogen molecular ion (see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Computational and molecular chemistry has a wide range of applications in various disciplines of engineering sciences, such as materials science, chemical engineering, biomedical engineering, etc. and is used for the modelling and simulation of small chemical and biological systems in order to understand and predict their behaviour at the molecular level. The book provides in one comprehensive volume the in-depth theoretical background for molecular modelling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. It extensively deals with a comprehensive account of the fundamental principles under-lying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and molecular properties and dynamical aspects.
AUTOR: Cerasale, Lee
EDITORA: Auris Reference
DISPONIBILIDADE DO PRODUTO: Sob Encomenda - Até 40 dias ( Importação )