Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry
Author: Clifford Dykstra
Publisher: Elsevier
Total Pages: 1336
Release: 2011-10-13
Genre: Science
ISBN: 0080456243

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

Quantum Chemistry

Quantum Chemistry
Author: Henry F. Schaefer III
Publisher: Courier Corporation
Total Pages: 180
Release: 2012-11-14
Genre: Science
ISBN: 0486151417

For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.

Nuclear and Atomic Physics at One Gigaflop

Nuclear and Atomic Physics at One Gigaflop
Author: C. Bottcher
Publisher: CRC Press
Total Pages: 348
Release: 1989
Genre: Science
ISBN: 9783718604920

Proceedings of a workshop held at Oak Ridge, Tennessee, April 1988, deal with problems in atomic and nuclear physics that require access to supercomputing at effective rates of one gigaflop or more. Topics include strong fields, quarks, the few body problem, heavy-ion collisions, nuclear hydrodynamics, Monte Carlo techniques, and more. No subject index. Acidic paper. Annotation copyrighted by Book News, Inc., Portland, OR

Energy

Energy
Author:
Publisher:
Total Pages: 990
Release: 1977
Genre: Fuel
ISBN:

Atom - Molecule Collision Theory

Atom - Molecule Collision Theory
Author: Richard Barry Bernstein
Publisher: Springer Science & Business Media
Total Pages: 785
Release: 2013-11-11
Genre: Science
ISBN: 1461329132

The broad field of molecular collisions is one of considerable current interest, one in which there is a great deal of research activity, both experi mental and theoretical. This is probably because elastic, inelastic, and reactive intermolecular collisions are of central importance in many of the fundamental processes of chemistry and physics. One small area of this field, namely atom-molecule collisions, is now beginning to be "understood" from first principles. Although the more general subject of the collisions of polyatomic molecules is of great im portance and intrinsic interest, it is still too complex from the viewpoint of theoretical understanding. However, for atoms and simple molecules the essential theory is well developed, and computational methods are sufficiently advanced that calculations can now be favorably compared with experimental results. This "coming together" of the subject (and, incidentally, of physicists and chemists !), though still in an early stage, signals that the time is ripe for an appraisal and review of the theoretical basis of atom-molecule collisions. It is especially important for the experimentalist in the field to have a working knowledge of the theory and computational methods required to describe the experimentally observable behavior of the system. By now many of the alternative theoretical approaches and computational procedures have been tested and intercompared. More-or-Iess optimal methods for dealing with each aspect are emerging. In many cases working equations, even schematic algorithms, have been developed, with assumptions and caveats delineated.