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Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).'
FOUNDATIONS OF CHEMISTRY A foundation-level guide to chemistry for physical, life sciences and engineering students Foundations of Chemistry: An Introductory Course for Science Students fills a gap in the literature to provide a basic chemistry text aimed at physical sciences, life sciences and engineering students. The authors, noted experts on the topic, offer concise explanations of chemistry theory and the principles that are typically reviewed in most one year foundation chemistry courses and first year degree-level chemistry courses for non-chemists. The authors also include illustrative examples and information on the most recent applications in the field. Foundations of Chemistry is an important text that outlines the basic principles in each area of chemistry - physical, inorganic and organic - building on prior knowledge to quickly expand and develop a student's knowledge and understanding. Key features include: Worked examples showcase core concepts and practice questions. Margin comments signpost students to knowledge covered elsewhere and are used to highlight key learning objectives. Chapter summaries list the main concepts and learning points.
Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. - Brings together the most important aspects and recent advances in theoretical and computational chemistry - Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers - Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
This book provides an authoritative introduction to the rapidly growing field of chemical reaction network theory. In particular, the book presents deep and surprising theorems that relate the graphical and algebraic structure of a reaction network to qualitative properties of the intricate system of nonlinear differential equations that the network induces. Over the course of three main parts, Feinberg provides a gradual transition from a tutorial on the basics of reaction network theory, to a survey of some of its principal theorems, and, finally, to a discussion of the theory’s more technical aspects. Written with great clarity, this book will be of value to mathematicians and to mathematically-inclined biologists, chemists, physicists, and engineers who want to contribute to chemical reaction network theory or make use of its powerful results.
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
This book has emerged from an undergraduate course as well as a graduate one, which I have taught for a number of years. Recently, many universities have experimented by bringing quantum theory forward in the curriculum and we follow their example. This book is intended to serve as an introduction to theoretical mechanics and quantum mechanics for chemists. I have included those parts of quantum mechanics which are of greatest fundamental interest and utility, and have developed those parts of classical mechanics which relate to and illuminate them. I try to give a comprehensive treatment wherever possible. The book would acquaint chemists with the quantum structure of the basic object of chemistry, the atom. My intention is to bridge the gap between classical physics, general and inorganic chemistry, and quantum mechanics. For these reasons: 1. I present in one course the basics of theoretical mechanics and quantum mechanics, to emphasise the continuity between them; 2. I have chosen the topics of theoretical mechanics based upon two criteria: a) usefulness for chemical problems: two-body problem; rotational motion of a charged particles (free and in an atom); interaction of a magnetic field with a magnetic dipole; details of small oscillations and oscillations of molecules; b) the need for transition from classical to quantum mechanics: basics of Lagrangian mechanics; basics of Hamiltonian mechanics; 3. I give detailed explanation of an application of the quantum method to simple systems: one-dimensional potential, harmonic oscillator, hydrogen atom, and hydrog- like atoms.
This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. 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. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.