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Author : Bernard Pullman
Publisher :
ISBN 13 :
Total Pages : 87 pages
Book Rating : 4.:/5 (14 download)
Download or read book The Modern Theory of Molecular Structure written by Bernard Pullman and published by . This book was released on 1962 with total page 87 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Bernard Pullman
Publisher :
ISBN 13 :
Total Pages : 87 pages
Book Rating : 4.:/5 (639 download)
Download or read book The Modern Theory of Molecular Structure. Translated by David Antin written by Bernard Pullman and published by . This book was released on 1962 with total page 87 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : B. Pullman
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (14 download)
Download or read book The Modern Theory Of Molecular Structure (the) written by B. Pullman and published by . This book was released on with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Trygve Helgaker
Publisher : John Wiley & Sons
ISBN 13 : 1119019559
Total Pages : 949 pages
Book Rating : 4.1/5 (19 download)
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Author : Bernard Pullman
Publisher :
ISBN 13 :
Total Pages : 102 pages
Book Rating : 4.3/5 (91 download)
Download or read book The Modern Theory of Molecular Structure written by Bernard Pullman and published by . This book was released on 1962 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Roman F Nalewajski
Publisher : Elsevier
ISBN 13 : 0080459749
Total Pages : 463 pages
Book Rating : 4.0/5 (84 download)
Download or read book Information Theory of Molecular Systems written by Roman F Nalewajski and published by Elsevier. This book was released on 2006-03-31 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT)·Outlines main ideas and techniques of Information Theory
Author : Attila Szabo
Publisher : Courier Corporation
ISBN 13 : 0486134598
Total Pages : 484 pages
Book Rating : 4.4/5 (861 download)
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author : Richard F. W. Bader
Publisher : Oxford University Press on Demand
ISBN 13 : 9780198558651
Total Pages : 438 pages
Book Rating : 4.5/5 (586 download)
Download or read book Atoms in Molecules written by Richard F. W. Bader and published by Oxford University Press on Demand. This book was released on 1994 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It isthe purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties ofmatter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.
Author : D. R. Yarkony
Publisher : World Scientific
ISBN 13 : 9812832114
Total Pages : 785 pages
Book Rating : 4.8/5 (128 download)
Download or read book Modern Electronic Structure Theory written by D. R. Yarkony and published by World Scientific. This book was released on 1995 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author : Zvonimir B. Maksic
Publisher : Springer
ISBN 13 : 9783540515784
Total Pages : 324 pages
Book Rating : 4.5/5 (157 download)
Download or read book Atomic Hypothesis and the Concept of Molecular Structure written by Zvonimir B. Maksic and published by Springer. This book was released on 1990-06-13 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Imagination and shrewd guesswork are powerful instruments for acquiring scientific knowledge . . . " 1. H. van't Hoff The last decades have witnessed a rapid growth of quantum chemistry and a tremendous increase in the number of very accurate ab initio calculations of the electronic structure of molecules yielding results of admirable accuracy. This dramatic progress has opened a new stage in the quantum mechanical description of matter at the molecular level. In the first place, highly accurate results provide severe tests of the quantum mecha nics. Secondly, modern quantitative computational ab initio methods can be synergetically combined with various experimen tal techniques thus enabling precise numerical characterization of molecular properties better than ever anticipated earlier. However, the role of theory is not exhausted in disclosing the fundamental laws of Nature and production of ever increasing sets of data of high accuracy. It has to provide additionally a means of systematization, recognition of regularities, and ratio nalization of the myriads of established facts avoiding in this way complete chaos. Additional problems are represented by molecular wavefunctions provided by the modern high-level computational quantum chemistry methods. They involve, in principle, all the information on molecular system, but they are so immensely complex that can not be immediately understood in simple and physically meaningful terms. Both of these aspects, categorization and interpretation, call for conceptual models which should be preferably pictorial, transparent, intuitively appealing and well-founded, being sometimes useful for semi quantitative purposes.
Author : Motoo Kimura
Publisher : Cambridge University Press
ISBN 13 : 1139935674
Total Pages : 388 pages
Book Rating : 4.1/5 (399 download)
Download or read book The Neutral Theory of Molecular Evolution written by Motoo Kimura and published by Cambridge University Press. This book was released on 1985-01-10 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: Motoo Kimura, as founder of the neutral theory, is uniquely placed to write this book. He first proposed the theory in 1968 to explain the unexpectedly high rate of evolutionary change and very large amount of intraspecific variability at the molecular level that had been uncovered by new techniques in molecular biology. The theory - which asserts that the great majority of evolutionary changes at the molecular level are caused not by Darwinian selection but by random drift of selectively neutral mutants - has caused controversy ever since. This book is the first comprehensive treatment of this subject and the author synthesises a wealth of material - ranging from a historical perspective, through recent molecular discoveries, to sophisticated mathematical arguments - all presented in a most lucid manner.
Author : Zvonimir B. Maksic
Publisher : Springer
ISBN 13 : 9783642612800
Total Pages : 324 pages
Book Rating : 4.6/5 (128 download)
Download or read book Atomic Hypothesis and the Concept of Molecular Structure written by Zvonimir B. Maksic and published by Springer. This book was released on 2014-03-12 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Imagination and shrewd guesswork are powerful instruments for acquiring scientific knowledge . . . " 1. H. van't Hoff The last decades have witnessed a rapid growth of quantum chemistry and a tremendous increase in the number of very accurate ab initio calculations of the electronic structure of molecules yielding results of admirable accuracy. This dramatic progress has opened a new stage in the quantum mechanical description of matter at the molecular level. In the first place, highly accurate results provide severe tests of the quantum mecha nics. Secondly, modern quantitative computational ab initio methods can be synergetically combined with various experimen tal techniques thus enabling precise numerical characterization of molecular properties better than ever anticipated earlier. However, the role of theory is not exhausted in disclosing the fundamental laws of Nature and production of ever increasing sets of data of high accuracy. It has to provide additionally a means of systematization, recognition of regularities, and ratio nalization of the myriads of established facts avoiding in this way complete chaos. Additional problems are represented by molecular wavefunctions provided by the modern high-level computational quantum chemistry methods. They involve, in principle, all the information on molecular system, but they are so immensely complex that can not be immediately understood in simple and physically meaningful terms. Both of these aspects, categorization and interpretation, call for conceptual models which should be preferably pictorial, transparent, intuitively appealing and well-founded, being sometimes useful for semi quantitative purposes.
Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309168392
Total Pages : 238 pages
Book Rating : 4.3/5 (91 download)
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author : Zvonimir B. Maksic
Publisher : Springer Science & Business Media
ISBN 13 : 3642612792
Total Pages : 349 pages
Book Rating : 4.6/5 (426 download)
Download or read book Atomic Hypothesis and the Concept of Molecular Structure written by Zvonimir B. Maksic and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Imagination and shrewd guesswork are powerful instruments for acquiring scientific knowledge . . . " 1. H. van't Hoff The last decades have witnessed a rapid growth of quantum chemistry and a tremendous increase in the number of very accurate ab initio calculations of the electronic structure of molecules yielding results of admirable accuracy. This dramatic progress has opened a new stage in the quantum mechanical description of matter at the molecular level. In the first place, highly accurate results provide severe tests of the quantum mecha nics. Secondly, modern quantitative computational ab initio methods can be synergetically combined with various experimen tal techniques thus enabling precise numerical characterization of molecular properties better than ever anticipated earlier. However, the role of theory is not exhausted in disclosing the fundamental laws of Nature and production of ever increasing sets of data of high accuracy. It has to provide additionally a means of systematization, recognition of regularities, and ratio nalization of the myriads of established facts avoiding in this way complete chaos. Additional problems are represented by molecular wavefunctions provided by the modern high-level computational quantum chemistry methods. They involve, in principle, all the information on molecular system, but they are so immensely complex that can not be immediately understood in simple and physically meaningful terms. Both of these aspects, categorization and interpretation, call for conceptual models which should be preferably pictorial, transparent, intuitively appealing and well-founded, being sometimes useful for semi quantitative purposes.
Author : Barbara J. Finlayson-Pitts
Publisher : Elsevier
ISBN 13 : 0080529070
Total Pages : 993 pages
Book Rating : 4.0/5 (85 download)
Download or read book Chemistry of the Upper and Lower Atmosphere written by Barbara J. Finlayson-Pitts and published by Elsevier. This book was released on 1999-11-17 with total page 993 pages. Available in PDF, EPUB and Kindle. Book excerpt: Here is the most comprehensive and up-to-date treatment of one of the hottest areas of chemical research. The treatment of fundamental kinetics and photochemistry will be highly useful to chemistry students and their instructors at the graduate level, as well as postdoctoral fellows entering this new, exciting, and well-funded field with a Ph.D. in a related discipline (e.g., analytical, organic, or physical chemistry, chemical physics, etc.). Chemistry of the Upper and Lower Atmosphere provides postgraduate researchers and teachers with a uniquely detailed, comprehensive, and authoritative resource. The text bridges the "gap" between the fundamental chemistry of the earth's atmosphere and "real world" examples of its application to the development of sound scientific risk assessments and associated risk management control strategies for both tropospheric and stratospheric pollutants. - Serves as a graduate textbook and "must have" reference for all atmospheric scientists - Provides more than 5000 references to the literature through the end of 1998 - Presents tables of new actinic flux data for the troposphere and stratospher (0-40km) - Summarizes kinetic and photochemical date for the troposphere and stratosphere - Features problems at the end of most chapters to enhance the book's use in teaching - Includes applications of the OZIPR box model with comprehensive chemistry for student use
Author : Chérif F. Matta
Publisher : John Wiley & Sons
ISBN 13 : 3527307486
Total Pages : 567 pages
Book Rating : 4.5/5 (273 download)
Download or read book The Quantum Theory of Atoms in Molecules written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2007-04-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Author : Josiah Parsons Cooke (Jr.)
Publisher :
ISBN 13 :
Total Pages : 444 pages
Book Rating : 4.:/5 (31 download)
Download or read book The New Chemistry written by Josiah Parsons Cooke (Jr.) and published by . This book was released on 1891 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt:
