Quantum Mechanical Prediction Of Thermochemical Data

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Quantum Mechanical Prediction Of Thermochemical Data

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Author : Jerzy Cioslowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11

Quantum Mechanical Prediction Of Thermochemical Data written by Jerzy Cioslowski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.

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.

Quantum Mechanical Prediction Of Thermochemical Data

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Author : Department of Theoretical Chemistry Jerzy Cioslowski
language : en
Publisher: Springer
Release Date : 2014-01-15

Quantum Mechanical Prediction Of Thermochemical Data written by Department of Theoretical Chemistry Jerzy Cioslowski and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.

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.

Thermodynamics Of Biochemical Reactions

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Author : Robert A. Alberty
language : en
Publisher: John Wiley & Sons
Release Date : 2005-01-28

Thermodynamics Of Biochemical Reactions written by Robert A. Alberty and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-01-28 with Science categories.

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

Theory And Applications Of Computational Chemistry

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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13

Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.

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

Jack Sabin Scientist And Friend

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Author :
language : en
Publisher: Academic Press
Release Date : 2022-09-22

Jack Sabin Scientist And Friend written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-22 with Science categories.

Jack Sabin, Scientist and Friend, Volume 85 in the Advances in Quantum Chemistry series, highlights new advances in the field, with chapters in this new release including: Elastic scattering of electrons and positrons from alkali atoms, Dissipative dynamics in many-atom systems, Shape sensitive Raman scattering from Nano-particles, Experience in E-learning and Artificial Intelligence, Structure and Correlation of Charges in a Harmonic Trap, Simulation of Molecular Spectroscopy in Binary Solvents, Approach for Orbital and Total Mean Excitation Energies of Atoms, and A New Generation of Quasiparticle Self-Energies. Additional sections cover: The stopping power of relativistic targets, Density functional methods for extended helical systems, Inspecting nlm-distributions due to charge exchange collisions of bare ions with hydrogen, Long-lived molecular dications: a selected probe for double ionization, and much more. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Quantum Chemistry serials - Updated release includes the latest information on Jack Sabin, Scientist and Friend

Molecular Spectroscopy Experiment And Theory

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Author : Andrzej Koleżyński
language : en
Publisher: Springer
Release Date : 2018-10-10

Molecular Spectroscopy Experiment And Theory written by Andrzej Koleżyński and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-10 with Science categories.

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.

Advances In Quantum Chemistry

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Author :
language : en
Publisher: Academic Press
Release Date : 2011-07-08

Advances In Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-07-08 with Science categories.

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments

Reviews In Computational Chemistry Volume 28

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Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2015-04-29

Reviews In Computational Chemistry Volume 28 written by Abby L. Parrill and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-29 with Science categories.

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

Advanced Applications Of Hydrogen And Engineering Systems In The Automotive Industry

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Author : Luigi Cocco
language : en
Publisher: BoD – Books on Demand
Release Date : 2021-04-28

Advanced Applications Of Hydrogen And Engineering Systems In The Automotive Industry written by Luigi Cocco and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-04-28 with Technology & Engineering categories.

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.

Essentials Of Computational Chemistry

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Author : Christopher J. Cramer
language : en
Publisher: John Wiley & Sons
Release Date : 2013-04-29

Essentials Of Computational Chemistry written by Christopher J. Cramer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-29 with Science categories.

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.