Ab Initio Molecular Orbital Theory

Author: Warren J. Hehre
Editor: Wiley-Interscience
ISBN:
Size: 12,93 MB
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Describes and discusses the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena. Addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. Draws on a series of models that have already received widespread application and are available for new applications. A new and powerful research tool for the practicing experimental chemist.

Theoretical Aspects Of Homogeneous Catalysis

Author: Piet W.N.M. van Leeuwen
Editor: Springer Science & Business Media
ISBN: 9401104751
Size: 20,43 MB
Format: PDF
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This publication is the first to present the quantitative application of quantum chemistry to organometallic reactions. Great progress has been made in recent years in the calculation of transition states of organometallic conversions in both homo and heterogeneous catalysis. This volume, which contains seven contributions by leading scientists, deals with key reactions of homogeneous catalysis including oxidative addition, migratory insertions, 2+2 additions, the Wacker reaction, and epoxidation. The book provides experimental chemists with an up-to-date overview of the state of the art in this field, and will stimulate an adjustment of views previously based on semiempirical calculations. For researchers and advanced graduate students whose work involves organometallics and catalysis.

Computational Chemistry

Author: Errol G. Lewars
Editor: Springer Science & Business Media
ISBN: 9048138604
Size: 17,26 MB
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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.

Ab Initio Molecular Dynamics

Author:
Editor: Cambridge University Press
ISBN:
Size: 19,53 MB
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Molecular Design

Author: A.L. Horvath
Editor: Elsevier
ISBN: 0444596739
Size: 10,21 MB
Format: PDF, Mobi
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This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling techniques. The book will be of value to chemists in industries involved in the manufacture of organic chemicals such as solvents refrigerants, blood substitutes, etc. It also serves as a reference work for researchers, academics, consultants, and students interested in molecular design.

Advances In Carbohydrate Chemistry And Biochemistry

Author:
Editor: Academic Press
ISBN: 0128008059
Size: 10,18 MB
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Since its inception in 1945, this serial has provided critical and informative articles written by research specialists that integrate industrial, analytical, and technological aspects of biochemistry, organic chemistry, and instrumentation methodology in the study of carbohydrates. The articles provide a definitive interpretation of the current status and future trends in carbohydrate chemistry and biochemistry. Features contributions from leading authorities and industry experts Informs and updates on all the latest developments in the field

Computational Chemistry Using The Pc

Author: Donald W. Rogers
Editor: John Wiley & Sons
ISBN: 9780471474913
Size: 12,61 MB
Format: PDF, Kindle
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Computational Chemistry Using the PC, Third Edition takes thereader from a basic mathematical foundation to beginningresearch-level calculations, avoiding expensive or elaboratesoftware in favor of PC applications. Geared towards an advancedundergraduate or introductory graduate course, this Third Editionhas revised and expanded coverage of molecular mechanics, molecularorbital theory, molecular quantum chemistry, and semi-empirical andab initio molecular orbital approaches. With significant changes made to adjust for improved technology andincreased computer literacy, Computational Chemistry Using the PC,Third Edition gives its readers the tools they need to translatetheoretical principles into real computational problems, thenproceed to a computed solution. Students of computationalchemistry, as well as professionals interested in updating theirskills in this fast-moving field, will find this book to be aninvaluable resource.

Ab Initio Molecular Orbital And Density Functional Calculations On Electronically Delocalized Organic Carbenes

Author: Eric Vance Patterson
Editor:
ISBN:
Size: 18,81 MB
Format: PDF, ePub
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Reviews In Computational Chemistry

Author: Kenny B. Lipkowitz
Editor: John Wiley & Sons
ISBN: 0470126191
Size: 17,10 MB
Format: PDF, ePub, Mobi
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THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society

Valence Bond Methods

Author: Gordon Alban Gallup
Editor: Cambridge University Press
ISBN: 9780521803922
Size: 12,15 MB
Format: PDF, ePub
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This book focuses on ab initio valence bond theory, one of two commonly used methods in molecular quantum mechanics. The book is split into two parts; part one discusses the necessary theory, whilst part two works through a series of case studies. Throughout the book reference is made to the CRUNCH computer program which is a widely available program for molecular structure calculations. The book is of primary interest to researchers working on molecular electronic theory and computation in chemistry and chemical physics.