Author: Jerzy Cioslowski
Publisher: Springer Science & Business Media
ISBN: 0306476320
Category : Science
Languages : en
Pages : 264
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Book Description
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.
Author: Department of Theoretical Chemistry Jerzy Cioslowski
Publisher: Springer
ISBN: 9789401738910
Category :
Languages : en
Pages : 272
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Book Description
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 applicability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semi-empirical methods, these approaches have well-known advantages and shortcomings that determine their usefullness in study of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it dificult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs. In this book, the experts who have developed and tested many of the currently used electronic structure procedures present an authoritative overview of the tools for the computation of thermochemical properties of atoms and molecules.
Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Category : Science
Languages : en
Pages : 1336
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Book Description
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
Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1118889932
Category : Science
Languages : en
Pages : 570
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Book Description
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
The objective of this research was to combine new experimental measurements on heat capacities, volumes, and association constants of key compounds with theoretical equations of state and with first principles quantum mechanical calculations to generate predictions of thermodynamic data. The resulting thermodynamic data allow quantitative models of geochemical processes at high temperatures and pressures. Research funded by a DOE grant to Prof. Robert Wood at the University of Delaware involved the development of new theoretical equations of state for aqueous solutions of electrolytes and non-electrolytes, methods to estimate thermodynamic data not available from experiments, collection of data on model compounds through experiments and predictions of properties using ab initio quantum mechanics. During the last three and a half years, with support from our DOE grant, 16 papers have been accepted or published, and 3 more are in preparation. Results of this research have been reported in numerous invited and contributed presentations at national and international meetings. For this report, we will briefly comment on the highlights of the last 3 and a half years and give a complete list of papers published, accepted, or submitted during these years.
Author: Wai-Kee Li
Publisher: OUP Oxford
ISBN: 0191527149
Category : Science
Languages : en
Pages : 848
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Book Description
This book is a revised and updated English edition of a textbook that has grown out of several years of teaching. The term "inorganic" is used in a broad sense as the book covers the structural chemistry of representative elements (including carbon) in the periodic table, organometallics, coordination polymers, host-guest systems and supramolecular assemblies. Part I of the book reviews the basic bonding theories, including a chapter on computational chemistry. Part II introduces point groups and space groups and their chemical applications. Part III comprises a succinct account of the structural chemistry of the elements in the periodic table. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.
Author: Luigi Cocco
Publisher: BoD – Books on Demand
ISBN: 1839682973
Category : Technology & Engineering
Languages : en
Pages : 228
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Book Description
The automobile industry is tremendously peculiar due to several strict requirements regarding functional reliability, safety standards, comfort level, high-volume production, and environmental limits. In addition, the industry is experiencing a disruptive evolution of modern vehicle research and design: electrification, connectivity, and autonomous driving. This book provides a robust overview of automotive engineering, including new proposals and the latest trends in road vehicle systems and sub-systems. Each chapter presents a rigorous analysis or a new solution in a clear and concise manner, such that professional and academic readers will appreciate both the theory dissertation and the industrial application.
Author: David Spellmeyer
Publisher: Elsevier
ISBN: 0080460305
Category : Science
Languages : en
Pages : 273
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Book Description
Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information* The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
Author: Robert A. Alberty
Publisher: John Wiley & Sons
ISBN: 0471623555
Category : Science
Languages : en
Pages : 409
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Book Description
Ein Lehr- und Handbuch der Thermodynamik biochemischer Reaktionen mit modernen Beispielen und umfangreichen Hinweisen auf die Originalliteratur. - Schwerpunkt liegt auf Stoffwechsel und enzymkatalysierten Reaktionen - Grundlagen der Thermodynamik (z. B. chemisches Gleichgewicht) werden anschaulich abgehandelt - zu den speziellen Themen gehören Reaktionen in Matrices, Komplexbildungsgleichgewichte und Ligandenbindung, Phasengleichgewichte, Redoxreaktionen, Kalorimetrie
Author: Andrzej Koleżyński
Publisher: Springer
ISBN: 3030013553
Category : Science
Languages : en
Pages : 529
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Book Description
This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.
