Chemistry by Computer: An Overview of the Applications of Computers in Chemistry

ISBN-13: 9781461292623 / Angielski / Miękka / 2011 / 246 str.

Stephen Wilson

Opis

Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry."

Spis treści

I. Basics.- 1. Introduction.- 2. Chemistry by Computer..- 2.1. Computational Chemistry..- 2.2. Isolated Atoms and Molecules.- 2.3. Bulk Properties of Atoms and Molecules.- 3. Computers and Computation.- 3.1. Computers, Computer Science, and the Computational Sciences.- 3.2. Hardware.- 3.3. Software.- 3.3.1. High-Level Languages.- 3.3.2. Software Engineering.- 3.4. Future Directions.- II. Methods.- 4. Quantum Chemistry.- 4.1. Quantum Chemistry.- 4.2. The Schrödinger Equation.- 4.3. The Electronic Schrödinger Equation.- 4.4. Self-Consistent-Field Calculations.- 4.5. Electron Correlation.- 4.6. Theoretical Model Chemistry.- 4.7. The Nuclear Schrödinger Equation.- 5. Molecular Mechanics.- 5.1. Ball-and-Stick Models.- 5.2. The Force Field.- 5.3. Minimization of the Energy.- 5.3.1. Conjugate-Direction Methods.- 5.3.2. Newton Methods.- 5.4. An Example: n-Butane.- 5.5. Molecular Mechanics.- 6. Chemical Reactions.- 6.1. Reactions.- 6.2. Molecular Collisions.- 6.3. Chemical Kinetics.- 6.4. Organic Synthetic Routes.- 7. Simulation of Liquids and Solids.- 7.1. The Condensed Phases of Matter.- 7.2. Liquid Simulation.- 7.3. The Monte Carlo Method.- 7.4. The Molecular-Dynamics Method.- 7.5. Simulation of Solids.- III. Applications.- 8 Interstellar Molecules and Interstellar Chemistry.- 8.1. Background.- 8.2. Molecules in Space.- 8.3. Computational Studies of Interstellar Radicals and Ions.- 8.3.1. Protonated Nitrogen Molecule.- 8.3.2. Cyanoethynyl Radical.- 8.3.3. Butadiynyl Radical.- 8.3.4. Metastable Organic Radicals.- 8.3.5. Radicals and Ions Containing Second-Row Atoms.- 8.3.6. Rare-Gas Ions.- 8.4. Interstellar Chemistry.- 9. Computational Pharmacology.- 9.1. Background.- 9.2. Theoretical Pharmacology.- 9.3. Molecular Graphics.- 10. Molecular Biology.- 10.1. Background.- 10.2. Proteins.- 10.3. Computational Studies of Proteins.- 11. New Horizons.- 11.1. Preamble.- 11.2. Molecular Electronics.- 11.3. Molecular Rectifiers.- 11.4. Molecular Computers.- Author Index.