Perspectives On Theoretical Chemistry
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Advances And Perspectives
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Author : Henry Eyring
language : en
Publisher:
Release Date : 1975
Advances And Perspectives written by Henry Eyring and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1975 with categories.
Chemistry Quantum Mechanics And Reductionism
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Author : H. Primas
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Chemistry Quantum Mechanics And Reductionism written by H. Primas 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 2013-11-11 with Science categories.
The purpose of this book is to provide a deeper insight into the modern theories of molecular matter. It incorporates the most important developments which have taken place during the last decades and reflects the modern trend to abstraction. At the present state of the art we have acquired a fairly good knowledge of "how to. compute" small molecules us ing the methods of quantum chemistry. Yet, in spite of many statements to the contrary and many superficial discussions, the theoretical basis of chemistry and biology is not safely in our hands. It is all but impossible to summarize the modern developments of the theory of matter in nontechnical language. But I hope that I can give some feeling for the problems, the intellectual excitements and the wor ries of some theoreticians. I know very well that such an enterprise is a dangerous adventure and that one says that a clever scientist should take care of his reputation by barricading himself behind the safe wall of his speciality. This volume is not meant to be a textbook; in many respects it has complementary goals. For good and bad reasons, most textbooks ignore the historical and philosophical aspects and go ahead on the basis of crude simplifications; many even lie like the devil and do not shrink from naive indoctrination. Some sections of this book can be read as commentaries on our standard texts, they are intended to stir the waters with controversy.
Perspectives On Theoretical Chemistry
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Author : Christopher J. Cramer
language : en
Publisher: Springer
Release Date : 2012-06-17
Perspectives On Theoretical Chemistry written by Christopher J. Cramer and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-17 with Science categories.
On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current and forward-looking perspectives on major developments in the field. Originally published in the journal, these outstanding contributions are now available in a hardcover print format. This collection will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. With contributions from Christopher J. Cramer, Gino A. DiLabio, Filipp Furche, Sophya Garashchuk, Peter M.W. Gill, Hua Guo, So Hirata, Brian K. Kendrick, Hans Lischka, Wenjian Liu, Fernando R. Ornellas, Irina Paci, Kirk A. Peterson, Markus Reiher, Jeffrey R. Reimers, Manuel Smeu, Seiichiro Ten-no, Diego Troya, Donald G. Truhlar, Christoph van Wüllen, Dong H. Zhang
Theoretical Chemistry
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Author : Henry Eyring
language : en
Publisher:
Release Date : 1978
Theoretical Chemistry written by Henry Eyring and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1978 with categories.
Perspectives In Theoretical Stereochemistry
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Author : I. Ugi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Perspectives In Theoretical Stereochemistry written by I. Ugi 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 2012-12-06 with Science categories.
Stereochemistry is the part of chemistry that relates observable prop erties of chemical compounds to the structure of their molecules, i. e. the relative spatial arrangement of their constituent atoms. In classical stereochemistry, the spatial arrangements relevant for interpreting and predicting a given chemical property are customarily described by geometric features/ symmetries in some suitably chosen rigid model of the molecule The solution of stereochemical problems involving single molecular species is the danain of the geometry based approaches, such as the methods of classical stereochemistry, molecular mechanics and quantum chemistry. The molecules of a pure chemical compound form generally an ensemble of molecular individuals that differ in geometry and energy. Thus it is generally impossible to represent a chemical compund adequately by the geo metry of a rigid molecular model. In modern stereochemistry it is often necessary to analyze molecular relation within ensembles and families of stereoisomers and permutation isomers, including molecules whose geometric features are changing with time. Accordingly, there is definitely a need for new types of ideas, concepts, theories and techniques that are usable beyond the scope of customary methodology. This is why the present text was written.
Theoretical Chemistry Advances And Perspectives V3
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Author : Henry Eyring
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Theoretical Chemistry Advances And Perspectives V3 written by Henry Eyring and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Theoretical Chemistry: Advances and Perspectives, Volume 3 compiles studies that review all aspects of theoretical chemistry. This book begins by discussing the developments which have made the ab initio investigation of molecular ions feasible, followed by a treatment on classical equilibrium thermodynamics. The significant structure theory of liquids, structure of fluid 4He by means of zero and nonzero temperatures, and radial distribution function are also considered. This volume concludes with a description on various types of proton transfer reactions in water, explaining how the great speed of such reactions are intimately associated with the unusual hydrogen-bond structure that characterizes liquid water. This publication is valuable to theoretical chemists and students concerned with the mathematical description of chemistry.
Photochemistry
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Author : Maurizio Persico
language : en
Publisher: Springer
Release Date : 2018-05-04
Photochemistry written by Maurizio Persico and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-04 with Science categories.
This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.
Theoretical Chemistry Advances And Perspectives V2
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Author : Henry Eyring
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Theoretical Chemistry Advances And Perspectives V2 written by Henry Eyring and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Theoretical Chemistry: Advances and Perspectives, Volume 2 covers all aspects of theoretical chemistry. This book reviews the techniques that have been proven successful in the study of interatomic potentials in order to describe the interactions between complex molecules. The ground state properties of the interacting electron gas when a magnetic field is present are also elaborated, followed by a discussion on the Gellman-Brueckner-Macke theory of the correlation energy that has applications in atomic and molecular systems. This volume considers the instability of the Hartree-Fock ground state in a magnetic field and very high magnetic fields that are pertinent to the structure of matter in collapsed stellar objects. The electron-hole plasma in certain highly-doped semiconductors and many-electron correlation problem are likewise included. This publication is a good reference for students and researchers conducting work on the mathematical description of chemistry.
Perspectives In Electronic Structure Theory
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Author : Roman F. Nalewajski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-03-26
Perspectives In Electronic Structure Theory written by Roman F. Nalewajski 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 2012-03-26 with Science categories.
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Philosophical Perspectives In Quantum Chemistry
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Author : Olimpia Lombardi
language : en
Publisher: Springer Nature
Release Date : 2022-05-16
Philosophical Perspectives In Quantum Chemistry written by Olimpia Lombardi and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-05-16 with Science categories.
This book explores the philosophy and the foundations of quantum chemistry. It features chapters written by experts in the field. The contributions analyze quantum chemistry as a discipline, in particular, its relation with both chemistry and physics from the viewpoint of realism and reduction. Coverage includes such topics as quantum chemistry as an “in-between” discipline, molecular structure and quantum mechanics, quantum chemical models, and atoms and molecules in quantum chemistry. The interest of this book is twofold. First, the contributions aim to update and refresh the discussions regarding the foundations of quantum chemistry. Second, they seek to develop new philosophical perspectives that this discipline can suggest to philosophers of science. From its origins, quantum chemistry filled a problematic position in the disciplinary space. On the one hand, it is a branch of theoretical chemistry. On the other hand, it appeals essentially to theoretical tools coming from physics. This peculiar position triggered conceptual questions about its own identity. Inside this book, readers will find updated discussions on the foundations and the philosophy of this complex discipline.