基本説明
分子のモデル化に関する徹底的な理論的背景と、化学や薬剤設計、分子科学、生体工学、高分子工学、材料工学といった関連分野における応用の詳細な説明を包括的に行う大学院レベル以上のテキスト。
Contents.- Symmetry and Point Groups.- Quantum Mechanics.- Hückel Molecular Orbital Theory.- Hartree Fock Theory.- Basis Sets.- Semi-Empirical Methods.- Ab-initio Methods.- Density Functional Theory.- Reduced Density Matrix.- Molecular Mechanics.- Modeling of Molecules through Computational Methods.- High Performance Computing.- Research in Computational Chemistry and Molecular modeling.- Basic Mathematics for Computational Chemistry.
Full Description
Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level. It has a wide range of applications in various disciplines of engineering sciences, such as mate- als science, chemical engineering, biomedical engineering, etc. Knowledge of c- putational chemistry is essential to understand the behavior of nanosystems; it is probably the easiest route or gateway to the fast-growing discipline of nanosciences and nanotechnology, which covers many areas of research dealing with objects that are measured in nanometers and which is expected to revolutionize the industrial sector in the coming decades. Considering the importance of this discipline, computational chemistry is being taught presently as a course at the postgraduate and research level in many univer- ties. This book is the result of the need for a comprehensive textbook on the subject, which was felt by the authors while teaching the course. It covers all the aspects of computational chemistry required for a course, with suf cient illustrations, nume- cal examples, applications, and exercises. For a computational chemist, scientist, or researcher, this book will be highly useful in understanding and mastering the art of chemical computation. Familiarization with common and commercial software in molecular modeling is also incorporated. Moreover, the application of the concepts in related elds such as biomedical engineering, computational drug designing, etc. has been added.
Contents
Symmetry and Point Groups.- Quantum Mechanics: A Brief Introduction.- Hückel Molecular Orbital Theory.- Hartree-Fock Theory.- Basis Sets.- Semiempirical Methods.- The Ab Initio Method.- Density Functional Theory.- Reduced Density Matrix.- Molecular Mechanics.- The Modeling of Molecules Through Computational Methods.- High Performance Computing.- Research in Computational Chemistry and Molecular Modeling.- Basic Mathematics for Computational Chemistry.
