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Computational Thermochemistry
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Book Synopsis Computational Thermochemistry by : Karl K. Irikura
Download or read book Computational Thermochemistry written by Karl K. Irikura and published by . This book was released on 1998 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Heats Of Hydrogenation: Experimental And Computational Hydrogen Thermochemistry Of Organic Compounds by : Donald W Rogers
Download or read book Heats Of Hydrogenation: Experimental And Computational Hydrogen Thermochemistry Of Organic Compounds written by Donald W Rogers and published by World Scientific. This book was released on 2006-09-06 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer
Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Thermodynamics of Materials by : Zi-Kui Liu
Download or read book Computational Thermodynamics of Materials written by Zi-Kui Liu and published by Cambridge University Press. This book was released on 2016-06-30 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique and comprehensive introduction offers an unrivalled and in-depth understanding of the computational-based thermodynamic approach and how it can be used to guide the design of materials for robust performances, integrating basic fundamental concepts with experimental techniques and practical industrial applications, to provide readers with a thorough grounding in the subject. Topics covered range from the underlying thermodynamic principles, to the theory and methodology of thermodynamic data collecting, analysis, modeling, and verification, with details on free energy, phase equilibrium, phase diagrams, chemical reactions, and electrochemistry. In thermodynamic modelling, the authors focus on the CALPHAD method and first-principles calculations. They also provide guidance for use of YPHON, a mixed-space phonon code developed by the authors for polar materials based on the supercell approach. Including worked examples, case studies, and end-of-chapter problems, this is an essential resource for students, researchers, and practitioners in materials science.
Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach
Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Chemistry Using the PC by : Donald W. Rogers
Download or read book Computational Chemistry Using the PC written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2003-10-21 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Reviews in Computational Chemistry, Volume 15 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 15 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Quantum-Mechanical Prediction of Thermochemical Data by : Jerzy Cioslowski
Download or read book Quantum-Mechanical Prediction of Thermochemical Data written by Jerzy Cioslowski and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Handbook of Thermal Analysis and Calorimetry by :
Download or read book Handbook of Thermal Analysis and Calorimetry written by and published by Elsevier. This book was released on 2011-09-22 with total page 781 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Computational Thermochemistry for Heavy Elements and Method Development in Quantum Electron-nuclear Dynamics by : Lucas Aebersold
Download or read book Computational Thermochemistry for Heavy Elements and Method Development in Quantum Electron-nuclear Dynamics written by Lucas Aebersold and published by . This book was released on 2021 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of this thesis is in two main areas: computational approaches to heavy element thermochemistry and development of quantum electron-nuclear dynamic methods. Computational chemistry is important because it can be used to describe time-independent phenomena such as enthalpies of formation, geometries, activation energies, and much more. Furthermore, computational chemistry can describe many time-dependent phenomena as well such as electron-transfer rates, ionization effects, and ultrafast phenomena.Methodologies for time-independent phenomena are well-developed, though there is still more that needs to be understood about lower parts of the periodic table. Existing methods often miss an important aspect for the description of these elements; ranging from the incorporation of certain relativistic effects to the treatment of static and dynamic correlation. For time-dependent phenomena that involve strong electron-nuclear coupling, methods are much less developed and restricted to two-electron systems. Including a quantum treatment of both the nuclei and electrons is an immense challenge for larger systems. Developing a general and efficient method is of great interest as it would provide more theoretical insight in the growing attosecond science field. In this dissertation, time-independent methods for heavy elements, namely the actinides and lanthanides are investigated. As well, the development of a time-dependent method with a quantum description of electron-nuclear dynamics is presented.The overview is as follows, in Chapter 3 the performance of commonly used density functional theory (DFT) approaches are analyzed for a select set of lanthanide containing molecules. 22 different functionals were considered to gain insight on performance for prediction of thermochemical properties compared to experiment. for the prediction of enthalpies of formation and bond dissociation energies. The focus is specifically on determining the accuracy of relativistic effective core potentials for these lanthanide species. The set of lanthanides, termed Ln54 set, includes lanthanide oxides, fluorides, and chlorides with the lanthanide formally in the +1, +2, and +3 oxidation state.In Chapter 4, a similar analysis as for the lanthanides was done for a series of actinide compounds. A dataset for enthalpies of formation from experiment encompassing a set of 66 actinide species consisting of Th, U, Np, Pu, or Am with oxide, halide or both ligands was compiled and used as a gauge. The study was expanded to include a variety of approach that account for relativistic effects, which are important for heavy element species. In Chapter 5 the impact of spin-orbit effects on DFT calculations was considered for the lanthanide oxide subset of the Ln54 dataset (along with YbF and LuF). A number of methods are considered, including spin-orbit DFT (SO-DFT) and full four-component Diract-Hartree-Fock calculations for spin-orbit coupling.The following chapters 6, 7, and 8, development towards the multiconfigurational electron nuclear dynamics (MCEND) method and subsequent analysis of electron-nuclear dynamic effects. In Chapter 6 an overview of the motivation and methods for a quantum mechanical method for both electrons and nuclei is presented along with initial efforts on the method development. In Chapter 7the first published work of our recent MCEND work is detailed. In this chapter, the dynamics of H2and LiH in strong laser fields is studied and insight is gained about how the electron and nuclear motion are coupled. Analysis is done of excitation spectra and coherence properties of the electronic and nuclear wavefunctions. In Chapter 8 the performance of the MCEND method is detailed for the diatomics: H2, HeH+, BeH+, LiH, Li2, and N2. The ground-state equilibrium bond lengths and dipole moments, and time-dependent properties (electronic, vibrational, and high-harmonic spectra)are obtained with MCEND. The viability of MCEND is demonstrated, as well as the observation of nonadiabatic effects that arise in high-harmonic spectra, where electronic excitation displaces nuclear motion from equilibrium position. Isotope effects for H2 are also analyzed for the spectra. Lastly, the future directions of the research are discussed in Chapter 9.
Book Synopsis Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology by : National Research Council
Download or read book Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology written by National Research Council and published by National Academies Press. This book was released on 1999-08-31 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Concise Physical Chemistry by : Donald W. Rogers
Download or read book Concise Physical Chemistry written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2011-03-31 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a physical chemistry textbook that presents the essentials of physical chemistry as a logical sequence from its most modest beginning to contemporary research topics. Many books currently on the market focus on the problem sets with a cursory treatment of the conceptual background and theoretical material, whereas this book is concerned only with the conceptual development of the subject. Comprised of 19 chapters, the book will address ideal gas laws, real gases, the thermodynamics of simple systems, thermochemistry, entropy and the second law, the Gibbs free energy, equilibrium, statistical approaches to thermodynamics, the phase rule, chemical kinetics, liquids and solids, solution chemistry, conductivity, electrochemical cells, atomic theory, wave mechanics of simple systems, molecular orbital theory, experimental determination of molecular structure, and photochemistry and the theory of chemical kinetics.
Book Synopsis Thermitic Thermodynamics by : Anthony Peter Gordon Shaw
Download or read book Thermitic Thermodynamics written by Anthony Peter Gordon Shaw and published by CRC Press. This book was released on 2020-05-13 with total page 1095 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thermites, which are generally considered to be reactive mixtures of powdered metals and metal oxides, are an important subset of energetic materials. The underlying thermodynamic properties of a given mixture dictate whether it may undergo a self-sustaining reaction, liberating heat in the process. Thermodynamic information in the existing scientific literature regarding thermitic combinations is scattered and incomplete. Currently, a comprehensive overview of this nature would be of great use to those working in the areas of pyrotechnics, pyrometallurgy, high-temperature chemistry, and materials science. Thermitic Thermodynamics solves this problem by describing the results of calculations on over 800 combinations of metal, metalloid, and metal oxide reactants. Other features include: A first-of-its-kind adiabatic survey of binary thermitic reactions Provides an overview of key trends in exothermic metal-metal oxide reactivity Describes the role of non-oxide product formation in thermitic systems Explains how to interpret the results of thermochemical calculations effectively An invaluable resource, this book provides an accessible introduction for students and is also an enduring guide for professionals.
Book Synopsis Recent Advances in Computational Thermochemistry and Challenges for the Future by :
Download or read book Recent Advances in Computational Thermochemistry and Challenges for the Future written by and published by . This book was released on 1999 with total page 16 pages. Available in PDF, EPUB and Kindle. Book excerpt: Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is essential to many technologies. Thermochemical data provide information on stabilities and reactivities of molecules that are used, for example, in modeling reactions occurring in combustion, the atmosphere, and chemical vapor deposition. Thermochemical data is a key factor in the safe and successful scale-up of chemical processes in the chemical industry. Despite compilations of experimental thermochemical data of many molecules, there are numerous species for which there is no data. In addition, the data in the compilations is sometimes incorrect. Experimental measurements of thermochemical data are often expensive and difficult, so it is highly desirable to have computational methods that can make reliable predictions. Since the early 1970's when ab initio molecular orbital calculations became routine, one of the major goals of modern quantum chemistry has been the calculation of molecular thermochemical data to chemical accuracy (" 1 kcal/mol). After several decades of work, considerable progress has been made in attaining this goal through advances in theoretical methodology, development of computer algorithms, and increases in computer power. It is now possible to calculate reliable thermochemical properties for a fairly wide variety of molecules.
Book Synopsis New and Future Developments in Catalysis by : Steven L Suib
Download or read book New and Future Developments in Catalysis written by Steven L Suib and published by Newnes. This book was released on 2013-07-13 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: New and Future Developments in Catalysis is a package of seven books that compile the latest ideas concerning alternate and renewable energy sources and the role that catalysis plays in converting new renewable feedstock into biofuels and biochemicals. Both homogeneous and heterogeneous catalysts and catalytic processes will be discussed in a unified and comprehensive approach. There will be extensive cross-referencing within all volumes.The use of catalysts in the nanoscale offers various advantages (increased efficiency and less byproducts), and these are discussed in this volume along with the various catalytic processes using nanoparticles. However, this is not without any risks and the safety aspects and effects on humans and the environment are still unknown. The present data as well as future needs are all part of this volume along with the economics involved. Offers in-depth coverage of all catalytic topics of current interest and outlines future challenges and research areas A clear and visual description of all parameters and conditions, enabling the reader to draw conclusions for a particular case Outlines the catalytic processes applicable to energy generation and design of green processes
Download or read book Quantum Science written by Taku Onishi and published by Springer Nature. This book was released on 2022-10-26 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on recent topics of quantum science in both physics and chemistry. Until now, quantum science has not been fully discussed from the interdisciplinary vantage points of both physics and chemistry. This book, however, is written not only for theoretical physicists and chemists, but also for experimentalists in the fields of physical chemistry and condensed matter physics, as collaboration and interplay between construction of quantum theory, and experimentation has become more important. Tips for starting new types of research projects will be found in an understanding of cutting-edge quantum science. In Part I, quantum electronic structures are explained in cases of strongly correlated copper oxides and heavy elements. In Part II, quantum molecular dynamics is investigated by computational approaches and molecular beam experiments. In Part III, after lithium problem in big bang nucleosynthesis scenario is considered using supersymmetric standard model, quantum theories in atomic and molecular systems are reviewed. Finally, in Part IV, the development of quantum computational method is introduced.
Book Synopsis Concise Chemical Thermodynamics by : A.P.H. Peters
Download or read book Concise Chemical Thermodynamics written by A.P.H. Peters and published by CRC Press. This book was released on 2010-07-02 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first two editions of Concise Chemical Thermodynamics proved to be a very popular introduction to a subject many undergraduate students perceive to be difficult due to the underlying mathematics. With its concise explanations and clear examples, the text has for the past 40 years clarified for countless students one of the most complicated bran
