Handbook of Computational Chemistry

ISBN-13: 9783319272818 / Angielski / Twarda / 2017 / 2381 str.

Jerzy Leszczynski

Opis

The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials - biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed.

Recenzje

"Highlight the modern state of art of computational chemistry which 'has become an important indeed sometimes essential auxiliary to experimental work' ... . the necessary attributes on the desks of all computational chemists and physicists, PhD students of these disciplines, and applied mathematicians." (Eugene Kryachko, zbMATH, Vol. 1366.81020, 2017)

Spis treści

From Quantum Theory to Computational Chemistry.- Exceptional status of chemistry.- The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics.- Remarks on Wave Function Theory and Methods.- Directions for Use of Density Functional Theory – A Short Instruction Manual for Chemists.- Introduction to Response Theory.- Intermolecular Interactions.- Molecular Structure and Vibrational Spectra.- Molecular electric, magnetic and optical properties.- Functional Nanostructures and Nanocomposites – Numerical Modelling Approach and Experiment.- Quantum Cluster Theories for Solvation.- Introduction: Quantum Cluster Theory and Solvation.- Spin-Orbit Coupling in Enzymatic Reactions and the Role of Spin in Biochemistry.- Numerical representation of chemical structures.- Molecular descriptors.

O autorze

Jerzy Leszczynski - Professor of Chemistry and President’s Distinguished Fellow at the Jackson State University (JSU) joined the faculty of the JSU Department of Chemistry in 1990. Dr. Leszczynski attended the Technical University of Wroclaw (TUW) in Wroclaw, Poland obtaining his M.S (1972) and Ph.D. (1975) degrees. During the period 1976
–1986 he served as a faculty member at the TUW. In 1986 he moved to USA, initially as a visiting scientist at the University of Florida, Quantum Theory Project (1986-88) and as a research associate at the University of Alabama at Birmingham (1988-1990). During the period 1998 – 2008 Dr. Leszczynski had served as the director for the Computational Center for Molecular Structure and Interactions (NSF-CREST Center). Since October 2008 he directs new Interdisciplinary Nanotoxicity CREST Center at JSU. Dr. Leszczynski is a computational quantum chemist whose vast areas of interest include: nature of chemical bonds, theoretical predictions of molecular potential energy surfaces and vibrational spectra, structures and properties of molecules with heavy elements, properties and structure of DNA fragments, and characteristics of nanomaterials. He also applies computational chemistry methods to environmental problems, surface chemistry and atmospheric chemistry. Two areas of his research contributions are the most noticeable: investigations of DNA fragments and development of novel techniques for investigation of properties and toxicity of nanomaterials.