Computational Thermochemistry
Computational Thermochemistry

Author: Karl K. Irikura

Publisher:

Published: 1998

Total Pages: 488

ISBN-13:

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Comprises 20 contributions which grew from the August 1996 symposium. Representative paper topics include estimating phase- change enthalpies and entropies, electrostatic-covalent model parameters for molecular modeling, complete basis-set thermochemistry and kinetics, modeling free energies of solvation and transfer, use of density functional methods to compute heats of reaction, and a density functional study of periodic trends in bond energies. Together the contributions describe all the major methods used for estimating or predicting molecular thermochemistry. Appends information on software and databases for thermochemistry, essential statistical thermodynamics, and worked examples. Annotation copyrighted by Book News, Inc., Portland, OR

Heats Of Hydrogenation: Experimental And Computational Hydrogen Thermochemistry Of Organic Compounds
Heats Of Hydrogenation: Experimental And Computational Hydrogen Thermochemistry Of Organic Compounds

Author: Donald W Rogers

Publisher: World Scientific

Published: 2006-09-06

Total Pages: 234

ISBN-13: 9814477265

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Heats of hydrogenation constitute a body of thermochemical information that has had an on-going significance despite the small number of research groups engaged in the work. Recent highly accurate quantum mechanical calculations requiring reference standards of high accuracy have brought hydrogen thermochemistry back into contemporary focus.This book concentrates on distinctive features of hydrogen thermochemistry such as the practical and historical aspects of experimental determination of the enthalpies of hydrogenation and formation of organic compounds, primarily hydrocarbons, literature on hydrogen thermochemistry over the last 70 years, as well as the impact of contemporary advances in computer hardware and software on the calculation of heats of hydrogenation.

Essentials of Computational Chemistry
Essentials of Computational Chemistry

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

Published: 2013-04-29

Total Pages: 624

ISBN-13: 1118712277

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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.

Reviews in Computational Chemistry, Volume 15
Reviews in Computational Chemistry, Volume 15

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

Published: 2009-09-22

Total Pages: 364

ISBN-13: 0470126191

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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

Computational Chemistry Using the PC
Computational Chemistry Using the PC

Author: Donald W. Rogers

Publisher: John Wiley & Sons

Published: 2003-10-21

Total Pages: 371

ISBN-13: 0471474916

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Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.

Computational Organic Chemistry
Computational Organic Chemistry

Author: Steven M. Bachrach

Publisher: John Wiley & Sons

Published: 2014-04-07

Total Pages: 653

ISBN-13: 1118291921

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The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Quantum-Mechanical Prediction of Thermochemical Data
Quantum-Mechanical Prediction of Thermochemical Data

Author: Jerzy Cioslowski

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 264

ISBN-13: 0306476320

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For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.

Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology
Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology

Author: National Research Council

Publisher: National Academies Press

Published: 1999-08-31

Total Pages: 235

ISBN-13: 0309184029

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The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.

Handbook of Thermal Analysis and Calorimetry
Handbook of Thermal Analysis and Calorimetry

Author:

Publisher: Elsevier

Published: 2011-09-22

Total Pages: 781

ISBN-13: 0080556310

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This is Volume 5 of a Handbook that has been well-received by the thermal analysis and calorimetry community. All chapters in all five volumes are written by international experts in the subject. The fifth volume covers recent advances in techniques and applications that complement the earlier volumes. The chapters refer wherever possible to earlier volumes, but each is complete in itself. The latest recommendations on Nomenclature are also included. Amongst the important new techniques that are covered are micro-thermal analysis, pulsed thermal analysis, fast-scanning calorimetery and the use of quartz-crystal microbalances. There are detailed reviews of heating - stage spectroscopy, the range of electrical techniques available, applications in rheology, catalysis and the study of nanoparticles. The development and application of isoconversional methods of kinetic analysis are described and there are comprehensive chapters on the many facets of thermochemistry and of measuring thermophysical properties. Applications to inorganic and coordination chemistry are reviewed, as are the latest applications in medical and dental sciences, including the importance of polymorphism. The volume concludes with a review of the use and importance of thermal analysis and calorimetry in quality control.* Updates and complements previous volumes* Internationally recognized experts as authors * Each chapter complete in itself

Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion
Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion

Author:

Publisher: Elsevier

Published: 2019-06-06

Total Pages: 1036

ISBN-13: 0444640886

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Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. - Details thermochemical properties and "ab initio" calculations of elementary reaction rates - Details kinetic mechanisms of pyrolysis and combustion processes - Explains experimental data for improving reaction models and for kinetic mechanisms assessment - Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures - Describes pollutant formation in combustion systems - Solves and validates the kinetic mechanisms using numerical and statistical methods - Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces - Outlines large eddy simulation of turbulent reacting flows