Download or read book Theoretical Chemistry Advances and Perspectives V3 written by Henry Eyring and published by Elsevier. This book was released on 2012-12-02 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Theoretical Chemistry Advances and Perspectives written by Henry Eyring and published by Elsevier. This book was released on 2012-12-02 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical Chemistry: Advances and Perspectives, Volume 1 analyzes all aspects of theoretical chemistry. This volume describes the statistical techniques for studying the nonequilibrium behavior of physical systems, followed by a discussion on the theory of optical activity. The interactions of inert gas molecules at large separations and conformal theory of solutions are also reviewed. This book likewise covers the application of the Hartree-Fock approximation to solids. Other topics include the line of sight interaction model, calculation of long-range interaction coefficients, perturbation expansion, common M-fluid theories, and classical Madelung sums. This publication is intended for researchers and practitioners of disciplines related to theoretical chemistry.
Download or read book Theoretical Chemistry Advances and Perspectives V2 written by Henry Eyring and published by Elsevier. This book was released on 2012-12-02 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Handbook of High resolution Spectroscopy written by Martin Quack and published by John Wiley & Sons. This book was released on 2011-09-26 with total page 2236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications
Download or read book Theoretical Chemistry Accounts written by Christopher Cramer and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1988-08-01 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry
Download or read book Computational Advances in Organic Chemistry Molecular Structure and Reactivity written by Cemil Ögretir and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: The lecturers as well as the participants came from varied scientific backgrOlUldsfor the NATO -Advanced Study Institute (ASDheld atAltinoluk, Edremit. Turkey during the period of July 31 -August 12 1989. The lecturers were University Professors from the USA, Canada, England, C'-.ermany, France and Spain and they covered a broad spectrwn of specialities from methodology t.o appications. On the other hand students coming from the various NATO countries arrived with an inhomogeneous background to absorb the broad spectnUIl of material covered by the lecturers. However, by the end of the two week period of the ASI, that initial difference in scientific background had been reduced substantially . The lecturers had covered subject matters from the most fundamental to the most applied aspects of theoretical and computational organic chemistry. The lectures were argnmented with tutorial sessions and computational laboratory led by a small group of carefnlly selected tutors. Overall, this NATO -ASI was a ~at success and the Editors are hopeful that the present volume will communicate the scientific success and will radiate the intellectual spirit of the meeting.
Download or read book Advances in Chemical Physics Volume 54 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Download or read book Advanced Theories and Computational Approaches to the Electronic Structure of Molecules written by C.E. Dykstra and published by Springer Science & Business Media. This book was released on 1984-09-30 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Download or read book Theoretical Chemistry written by Henry Eyring and published by Elsevier. This book was released on 2013-10-22 with total page 283 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book useful.
Download or read book Computational Theoretical Organic Chemistry written by Imre G. Csizmadia and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the "Computational Laboratory" that was designed to help people with an experimental back ground in order to obtain some first hand experience. Between the first and the last chapters there are 18 contributions. These contributions were arranged in a spectrum from the exclusively method oriented papers to the applications of existing computational methods to problems of interest in Organic Chemistry.
Download or read book Methods in Computational Molecular Physics written by Geerd H.F. Diercksen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.
Download or read book Theoretical Chemistry written by Douglas W. Henderson and published by Elsevier. This book was released on 2013-10-22 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical Chemistry: Theory of Scattering: Papers in Honor of Henry Eyring, Volume 6, Part B covers the aspects of the theory of scattering. The book discusses nonadiabatic molecular collisions; the applications of the surprisal theory; and the quantum theory of atomic collisions in intense laser fields. The text also describes the statistical methods in scattering. Chemists, physicists, people involved in the study of the theory of scattering, and students taking related courses will find the book useful.
Download or read book Recent Progress in Many Body Theories written by T.L. Ainsworth and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 507 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume contains the texts of the invited talks delivered at the Sev enth International Conference on Recent Progress in Many-Body Theories held at the University of Minnesota during the period August 26-31, 1991. The proceedings of the Fourth Conference (Oulu, Finland, 1987) and Fifth Conference (Arad, Israel, 1989) have been published by Plenum as the first two volumes of this series. Papers from the First Conference (Trieste, 1978) comprise Nuclear Physics volume A328, Nos. 1, 2. The Second Conference (Oaxtepec, Mexico, 1989) was published by Springer-Verlag as volume 142 of "Lecture Notes in Physics," entitled "Recent Progress in Many Body Theories." Volume 198 of the same series contains the papers from the Third Conference (Altenberg, Germany, 1983). These volumes are intended to cover a broad spectrum of current research topics in physics that benefit from the application of many-body theories for their elucidation. At the same time there is a focus on the development and refinement of many-body methods. One of the major aims of the conference series has been to foster the ex change of ideas among physicists working in such diverse areas as nucleon-nucleon in teractions, nuclear physics, astronomy, atomic and molecular physics, quantum chem istry, quantum fluids, and condensed matter physics. The present volume contains contributions from all of these areas.
Download or read book Theoretical Chemistry for Advanced Nanomaterials written by Taku Onishi and published by Springer Nature. This book was released on 2020-02-03 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Methods in Computational Chemistry written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry.
Download or read book State Selected and State to State Ion Molecule Reaction Dynamics Volume 82 Part 2 written by Michael Baer and published by John Wiley & Sons. This book was released on 1992-04-16 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
