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Electronic Structure Modeling
Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations. The t
Theoretical and Computational Aspects of Magnetic Organic Molecules
Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials. This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of ap...
Applications of Computer Algebra
Today, certain computer software systems exist which surpass the computational ability of researchers when their mathematical techniques are applied to many areas of science and engineering. These computer systems can perform a large portion of the calculations seen in mathematical analysis. Despite this massive power, thousands of people use these systems as a routine resource for everyday calculations. These software programs are commonly called "Computer Algebra" systems. They have names such as MACSYMA, MAPLE, muMATH, REDUCE and SMP. They are receiving credit as a computational aid with in creasing regularity in articles in the scientific and engineering literature. When most people think about computers and scientific research these days, they imagine a machine grinding away, processing numbers arithmetically. It is not generally realized that, for a number of years, computers have been performing non-numeric computations. This means, for example, that one inputs an equa tion and obtains a closed form analytic answer. It is these Computer Algebra systems, their capabilities, and applications which are the subject of the papers in this volume.
Essentials of Physical Chemistry
At a time when U.S. high school students are producing low scores in mathematics and science on international examinations, a thorough grounding in physical chemistry should not be considered optional for science undergraduates. Based on the author's thirty years of teaching, Essentials of Physical Chemistry merges coverage of calculus with chemist
Advanced Organic Chemistry
The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.
Of Minds and Molecules
Of Minds and Molecules is the first anthology devoted exclusively to work in the philosophy of chemistry. The essays, written by both chemists and philosophers, adopt distinctive philosophical perspectives on chemistry and collectively offer both a conceptualization of and a justification for this emerging field.
The Origin and Early Evolution of Life: Prebiotic Chemistry of Biomolecules
Studying the origin of life is one of man’s greatest achievements over the last sixty years. The fields of interest encompassed by this quest are multiple and interdisciplinary: chemistry, physics, biology, biochemistry, mathematics, geology but also statistics, atmospheric science, meteorology, oceanography, and astrophysics. Recent scientific discoveries, such as water on Mars and the existence of super-Earths with atmospheres similar to primordial Earth, have pushed researchers to simulate prebiotic conditions in explaining the abiotic formation of molecules essential to life. This collection of articles offers an overview of recent discoveries in the field of prebiotic chemistry of biomolecules, their formation and selection, and the evolution of complex chemical systems.
Scientific Basis for Nuclear Waste Management
During late 1978, a symposium entitled "Science Underlying Radioactive Waste Management" was one component of the Annual Meet ing of the Materials Research Society held in Boston, Massachusetts. The purpose of this Symposium was to bring together for the first time the entire range of sciences that form the basis for the treatment, solidification and isolation of radioactive wastes. Some 79 papers were presented to an international audience of over 300. The Symposium was such an impressive success that another will be held at the 1979 Annual Meeting of the Materials Research Society. The proceedings of the forthcoming symposium will also be published and it is for this reason that the presen...
Computers in Chemical Education and Research
The impact of computers on all rea1ms of Chemistry has been one of the most important factors in the deve10pment of this science during the last years. In recognition of this fact, in 1971, the "First International Conference on Computers in Chemi ca1 Research and Education", was held at DeKa1b, I11inois, USA. A second Conference took p1ace in Ljub1jana, Yugos1avia in 1973 and this third Conference in Caracas, Venezuela, in 1976. The aim of these conferences was to provide a high level forum for the 1eading researchers to exchange information at the frontiers of present day computer app1ications to the different fie1ds of Chemistry. The present "Third International Conference on Computers in Chemica1 Research, Education and Techno10gy", whose proceedings are pub1ished in the present vo1ume, was conceived, by means of aseries of invited 1ectures, as a survey of the present-date state of the art in some of the most relevant areas of computer app1ications in Chemistry.
Applications of MO Theory in Organic Chemistry
Applications of MO Theory in Organic Chemistry is a documentation of the proceedings of the First Theoretical Organic Chemistry meeting. This text is divided into five sections. Section A contains contributions ranging from the stereochemistry of stable molecules, radicals, and molecular ions, through hydrogen bonding and ion solvation to mathematical analyses of energy hypersurfaces. Section B deals with theoretical studies of organic reactions, including basecatalyzed hydrolysis, protonation, epoxidation, and electrophilic addition to double and triple bonds. Section C consists of topics starting with a qualitative configuration interaction treatment of thermal and photochemical organic re...
