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Author: Per-Olov Löwdin
Publisher:
ISBN:
Category :
Languages : en
Pages : 457
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Book Description
Author: Per-Olov Löwdin
Publisher:
ISBN:
Category :
Languages : en
Pages : 457
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Book Description
Author: P.-O. Löwdin
Publisher: Springer Science & Business Media
ISBN: 9400979509
Category : Science
Languages : en
Pages : 448
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Book Description
The Fourth International Congress in Quantum Chemistry under the auspices of the International Academy of Molecular Quantum Science in Menton, France was arranged at Uppsala University, Uppsala, Sweden, during the period June 14 - 19, 1982, in close collaboration with the University of Florida. The previous congresses were held in Menton 1973, New Orleans 1976, and Kyoto 1979, and the 1985 congress is tentatively planned to be held in the province of Quebec, Canada. The Congress consisted of six symposia in various areas of quantum chemistry, solid-state theory, and quantum bi ology. The meeting was attended by about 450 scientists from 45 different nations, and a total of more than 300 scientific papers were presented. Even the poster contri butions were given some plenary time. These proceedings contain the text of the plenary lec tures as well as the chairmen's introductions, whereas the contributed papers will be published in the International Journal of Quantum Chemistry, (John Wiley & Sons, New York) in the regular January - April 1983 issues.
Author: Kenichi Fukui
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: Michael Filatov
Publisher: Springer Nature
ISBN: 3031076583
Category : Science
Languages : en
Pages : 316
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Book Description
This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
Author: K. Fukui
Publisher: Springer Science & Business Media
ISBN: 9400990278
Category : Science
Languages : en
Pages : 290
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Book Description
Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Author: A. Pullman
Publisher: Springer Science & Business Media
ISBN: 9401015236
Category : Science
Languages : en
Pages : 352
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Book Description
Bernard PULLMAN During a long period organic chemistry was one of the pre ferred field of exploration for many quantum chemists. It still remains of major interest for a number of them, but altogether it seems as if the center of gravity of the quantum molecular theories became displaced towards different horizons. The dis placement seems in fact to occur in two directions. On the one hand, we see a prominent development of very refined computations for relatively small and frequently inorganic molecular systems with the view of a better and better reproduction of their obser vable properties and thus a better understanding of the fundamen tal principles governing the electronic structure of molecules. On the other hand, there is a no less prominent development of frequently also no less refined computations towards the study of molecular systems which because of their dimensions or the com plexity of the questions which they raise go beyond the usual treatment of organic molecules. These later studies involve in particular the penetration of quantum-mechanical concepts and me thods into the realm of biochemistry, biophysics, and pharma~olo gy. It so happens that because of the nature of the problems in volved this penetration has taken up a double aspect.
Author:
Publisher: Academic Press
ISBN: 0080582613
Category : Science
Languages : en
Pages : 417
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Book Description
Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.
Author: Volodymyr Krasnoholovets
Publisher: Nova Science Publishers
ISBN: 9781536154313
Category : Science
Languages : en
Pages : 376
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Book Description
Written by 13 contributors from different regions of the World, this book is a collection of papers written by researchers who have been working toward defining new concepts in the sciences for years. Among the new approaches, new views have been developed based on the emerging mathematical principles, the observation of possible relationships between physical processes, and ideas inspired by firsthand experience penetrating elusive realms. In the frame of the new explanatory theoretic models, matter and energy may be different characteristics of a physical system and "equivalence" between matter and energy becomes not so obvious. Quantum Mechanics was developed based on the assumption that electron mass is constant. Variable electron mass automatically rules out the entirety of quantum mechanics. Electron mass can change during chemical and biological processes and then other characteristics modify correspondingly. It is accepted that the Special Theory of Relativity (STR) does not contradict quantum mechanics, but in reality, the opposite is true. Even for a non-rocket scientist, this contradiction becomes evident with the simplest analysis of energy mass and energy equivalence formula. In simple words, the formula assumes that if energy is quantized, mass must be quantized too. How do atomic particles know how much mass to convert into energy and keep the same proportion in the conversion? Maybe one proton or one neutron converts more mass than his neighbor does! If protons and neutrons can be fragmented and divided using the MeV energy order, then why do we need CERN or other large nuclear facilities?Contributors of this volume:* George Shpenkov. Institute of Mathematics & Physics, UTA, Bydgoszcz, Poland.* Leonid Kreidik. Minsk, Belarus.* Volodymyr Krasnoholovets. Senior Research Scientist, Department of Theoretical Physics, Institute of Physics, National Academy of Sciences of Ukraine. Kyiv, Ukraine. * Victor Christianto. Malang Institute of Agriculture (IPM), Indonesia.* Florentin Smarandache. Chair of Mathematics and Sciences, University of New Mexico, New Mexico, USA. Gallup, New Mexico 87301, USA. * Robert Neil Boyd. Consulting physicist for Princeton Biotechnology Corporation, Dept. Information Physics Research.* Adrian Klein. Cognitive neuropsychology, PhD Metaphysical sciences, Parapsychological Association, ECAO, ISPE, IQN, AAPS, AAAS. Affiliation: ECAO Aff., Israel.* Akira Kanda. Professor of Mathematics and Logic. Omega Mathematical Institute. * Mihai Prunescu. University of Bucharest. * Renata Wong. Nanjing University, China.* Arnold Gorgels. Mathematical Physics, Institute in Potsdam, Member DPG, Germany* Ying-Qiu Gu. School of Mathematical Science, Fudan University, China.
Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 0195357736
Category : Science
Languages : en
Pages : 344
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Book Description
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Author: Eugene S. Kryachko
Publisher: Springer Science & Business Media
ISBN: 9401108528
Category : Science
Languages : en
Pages : 257
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Book Description
The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists, are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can only answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
