Theoretical Chemistry
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An Introduction To Theoretical Chemistry
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Author : Jack Simons
language : en
Publisher: Cambridge University Press
Release Date : 2003-03-20
An Introduction To Theoretical Chemistry written by Jack Simons and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-03-20 with Science categories.
Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
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.
Theoretical And Computational Chemistry
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Author : Iwona Gulaczyk
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2021-06-08
Theoretical And Computational Chemistry written by Iwona Gulaczyk and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-06-08 with Technology & Engineering categories.
This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.
Mathematical Physics In Theoretical Chemistry
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Author : S.M. Blinder
language : en
Publisher: Elsevier
Release Date : 2018-11-21
Mathematical Physics In Theoretical Chemistry written by S.M. Blinder and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-21 with Science categories.
Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry.
Theoretical Chemistry For Advanced Nanomaterials
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Author : Taku Onishi
language : en
Publisher: Springer Nature
Release Date : 2020-02-03
Theoretical Chemistry For Advanced Nanomaterials written by Taku Onishi and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-02-03 with Science categories.
This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
Theoretical Chemistry
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Author : R N Dixon
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Theoretical Chemistry written by R N Dixon and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Science categories.
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Concepts And Methods In Modern Theoretical Chemistry
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Author : Swapan Kumar Ghosh
language : en
Publisher: CRC Press
Release Date : 2019-09-23
Concepts And Methods In Modern Theoretical Chemistry written by Swapan Kumar Ghosh and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-23 with categories.
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters,this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initioquantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFT Quantum fluid dynamics (QFD) Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactions Nucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixtures Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts' perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
Theoretical Chemistry
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Author : Douglas W. Henderson
language : en
Publisher: Elsevier
Release Date : 2013-10-22
Theoretical Chemistry written by Douglas W. Henderson and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Science categories.
Theoretical Chemistry: Theory of Scattering: Papers in Honor of Henry Eyring, Volume 6, Part A covers the aspects of reactive and nonreactive scattering. The book discusses the applications of classical trajectory to reactive scattering and the accurate quantum calculations of reactive systems. The text also describes the fluctuations in chemically reacting systems, as well as the coupling of electronically adiabatic states in atomic and molecular collisions. Chemists, physicists, people involved in the study of the theory of scattering, and students taking related courses will find the book useful.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-08
Computational Chemistry written by Errol G. Lewars 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 2007-05-08 with Science categories.
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. 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 Hückel 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.
Introduction To Computational Chemistry
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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2013-03-22
Introduction To Computational Chemistry written by Frank Jensen 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 2013-03-22 with Science categories.
Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.