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Author : John Norman Murrell
Publisher :
ISBN 13 : 9780608176758
Total Pages : 180 pages
Book Rating : 4.1/5 (767 download)
Download or read book Semi-empirical Self-consistent-field Molecular Orbital Theory of Molecules written by John Norman Murrell and published by . This book was released on 1972 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Gerald Segal
Publisher : Springer Science & Business Media
ISBN 13 : 1468425560
Total Pages : 285 pages
Book Rating : 4.4/5 (684 download)
Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Author : Jean-Louis Calais
Publisher : Springer Science & Business Media
ISBN 13 : 9401102635
Total Pages : 269 pages
Book Rating : 4.4/5 (11 download)
Download or read book Structure and Dynamics of Atoms and Molecules: Conceptual Trends written by Jean-Louis Calais and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 269 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 and 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 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.
Author : R. Gandour
Publisher : Springer Science & Business Media
ISBN 13 : 1468499785
Total Pages : 625 pages
Book Rating : 4.4/5 (684 download)
Download or read book Transition States of Biochemical Processes written by R. Gandour and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 625 pages. Available in PDF, EPUB and Kindle. Book excerpt: The transItIOn-state theory has been, from the point of its inception, the most influential principle in the development of our knowledge of reaction mechanisms in solution. It is natural that as the field of biochemical dynamics has achieved new levels of refinement its students have increasingly adopted the concepts and methods of transition-state theory. Indeed, every dynamical problem of biochemistry finds its most elegant and economical statement in the terms of this theory. Enzyme catalytic power, for example, derives from the interaction of enzyme and substrate structures in the transition state, so that an understanding of this power must grow from a knowledge of these structures and interactions. Similarly, transition-state interactions, and the way in which they change as protein structure is altered, constitute the pivotal feature upon which molecular evolution must turn. The complete, coupled dynamical system of the organism, incorporating the transport of matter and energy as well as local chemical processes, will eventually have to yield to a description of its component transition-state structures and their energetic response characteristics, even if the form of the description goes beyond present-day transition-state theory. Finally, the importance of biochemical effectors in medicine and agriculture carries the subject into the world of practical affairs, in the use of transition-state information for the construction of ultra potent biological agents.
Author : David Young
Publisher : John Wiley & Sons
ISBN 13 : 0471458430
Total Pages : 408 pages
Book Rating : 4.4/5 (714 download)
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Author : Sakir Erkoc
Publisher : World Scientific
ISBN 13 : 9814498394
Total Pages : 322 pages
Book Rating : 4.8/5 (144 download)
Download or read book Lecture Notes On Atomic And Molecular Physics written by Sakir Erkoc and published by World Scientific. This book was released on 1996-08-30 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book aims to present a unified account of the physics of atoms and molecules from a modern viewpoint. It is based on courses given by the authors at Middle East Technical University, Ankara and Georgia Institute of Technology, Atlanta, and is suitable for study at third and fourth year levels of an undergraduate course.Students should be able to read this volume and understand its contents without the need to supplement it by referring to more detailed discussions. The whole subject covered in this volume is expected to be finished in one semester.
Author : Jozef Bicerano
Publisher : CRC Press
ISBN 13 : 9780824784386
Total Pages : 672 pages
Book Rating : 4.7/5 (843 download)
Download or read book Computational Modeling of Polymers written by Jozef Bicerano and published by CRC Press. This book was released on 1992-03-17 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : David Wales
Publisher : Cambridge University Press
ISBN 13 : 9780521814157
Total Pages : 696 pages
Book Rating : 4.8/5 (141 download)
Download or read book Energy Landscapes written by David Wales and published by Cambridge University Press. This book was released on 2003 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: A self-contained account of energy landscape theory aimed at graduate students and researchers.
Author : Gerardo Cisneros
Publisher : World Scientific
ISBN 13 : 9814545805
Total Pages : 421 pages
Book Rating : 4.8/5 (145 download)
Download or read book Computational Chemistry And Chemical Engineering - Proceedings Of The Third Unam-cray Supercomputing Confrence written by Gerardo Cisneros and published by World Scientific. This book was released on 1997-10-31 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.
Author : Ahmed A. Hasanein
Publisher : World Scientific
ISBN 13 : 9789810226114
Total Pages : 264 pages
Book Rating : 4.2/5 (261 download)
Download or read book Computational Methods in Quantum Chemistry written by Ahmed A. Hasanein and published by World Scientific. This book was released on 1996 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation
Author : Einar Lindholm
Publisher : Springer Science & Business Media
ISBN 13 : 3642455956
Total Pages : 301 pages
Book Rating : 4.6/5 (424 download)
Download or read book Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method written by Einar Lindholm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.
Author : Mihai V. Putz
Publisher : CRC Press
ISBN 13 : 1498729533
Total Pages : 641 pages
Book Rating : 4.4/5 (987 download)
Download or read book Quantum Nanochemistry, Volume One written by Mihai V. Putz and published by CRC Press. This book was released on 2016-03-30 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 1 of the 5-volume Quantum Nanochemistry set presents an overall perspective of nuclear, atomic, molecular, and solids structures, and the observability and quantum properties as based on the quantum principles in their various levels of applications, from Planck, Bohr, Einstein, Schrodinger, Hartree-Fock, up to Feynman Path Integral approach
Author :
Publisher :
ISBN 13 :
Total Pages : 356 pages
Book Rating : 4.:/5 (31 download)
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1970 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher : Academic Press
ISBN 13 : 0080580165
Total Pages : 341 pages
Book Rating : 4.0/5 (85 download)
Download or read book Advances in Organometallic Chemistry written by and published by Academic Press. This book was released on 1977-09-13 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Organometallic Chemistry
Author : Peter Atkins
Publisher : Oxford University Press
ISBN 13 : 0198830106
Total Pages : 543 pages
Book Rating : 4.1/5 (988 download)
Download or read book Physical Chemistry for the Life Sciences written by Peter Atkins and published by Oxford University Press. This book was released on 2023-02-03 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: From thermodynamics to molecular interactions, Physical Chemistry for the Life Sciences, Third Edition, explains how the principles of physical chemistry apply to the processes of life. Offering worked examples and multiple case studies throughout, students are supported to master even the most complex concepts and how they apply in biological contexts, while acquiring key problem-solving and mathematical skills. Directly addressing the main challenges faced by students, this book's pedagogically rich approach provides an accessible and holistic guide to the subject. The extended scope of this new edition includes the essential techniques that can be used to characterize biological systems, including biochemical spectroscopy, x-ray diffraction, and spectrometry.
Author : Beena Rai
Publisher : CRC Press
ISBN 13 : 1439840792
Total Pages : 392 pages
Book Rating : 4.4/5 (398 download)
Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and
Author : Pavlo O. Dral
Publisher : Elsevier
ISBN 13 : 0323886043
Total Pages : 702 pages
Book Rating : 4.3/5 (238 download)
Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
