Proceedings Of Mest 2012 Electronic Structure Methods With Applications To Experimental Chemistry

Author : Philip E. Hoggan
Publisher : Academic Press
ISBN 13 : 0128006633
Total Pages : 337 pages
Book Rating : 4.34/5 ( download)

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Download or read book Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry written by Philip E. Hoggan and published by Academic Press. This book was released on 2014-01-03 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine

Author :
Publisher : Academic Press
ISBN 13 : 0128130032
Total Pages : 374 pages
Book Rating : 4.32/5 ( download)

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Download or read book Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems written by and published by Academic Press. This book was released on 2018-01-03 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more. Provides reports on current work in molecular and atomic quantum mechanics Contains work reported by many of the best scientists in the field Presents the latest release in the Advances in Quantum Chemistry series

Author : Gregory E. Fasshauer
Publisher : Springer Nature
ISBN 13 : 3030574644
Total Pages : 256 pages
Book Rating : 4.42/5 ( download)

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Download or read book Approximation Theory XVI written by Gregory E. Fasshauer and published by Springer Nature. This book was released on 2021-01-04 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: These proceedings are based on the international conference Approximation Theory XVI held on May 19–22, 2019 in Nashville, Tennessee. The conference was the sixteenth in a series of meetings in Approximation Theory held at various locations in the United States. Over 130 mathematicians from 20 countries attended. The book contains two longer survey papers on nonstationary subdivision and Prony’s method, along with 11 research papers on a variety of topics in approximation theory, including Balian-Low theorems, butterfly spline interpolation, cubature rules, Hankel and Toeplitz matrices, phase retrieval, positive definite kernels, quasi-interpolation operators, stochastic collocation, the gradient conjecture, time-variant systems, and trivariate finite elements. The book should be of interest to mathematicians, engineers, and computer scientists working in approximation theory, computer-aided geometric design, numerical analysis, and related approximation areas.

Author : Monika Musial
Publisher : Elsevier
ISBN 13 : 0443185956
Total Pages : 438 pages
Book Rating : 4.53/5 ( download)

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Download or read book Polish Quantum Chemistry from Kolos to Now written by Monika Musial and published by Elsevier. This book was released on 2023-06-05 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. Updates on the latest developments and performance of SAPT Presents key theory and applications of high precision calculations for few electron systems Includes discussions on the development and applications of the DFT approach

Author : Juan J. Novoa
Publisher : Springer Science & Business Media
ISBN 13 : 3642412726
Total Pages : 228 pages
Book Rating : 4.21/5 ( download)

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Download or read book 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) written by Juan J. Novoa and published by Springer Science & Business Media. This book was released on 2013-10-16 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

Author :
Publisher : Academic Press
ISBN 13 : 9780124115446
Total Pages : 0 pages
Book Rating : 4.46/5 ( download)

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Download or read book Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory written by and published by Academic Press. This book was released on 2013-12-13 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

Author : Gerald Segal
Publisher : Springer Science & Business Media
ISBN 13 : 1468425595
Total Pages : 319 pages
Book Rating : 4.98/5 ( download)

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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 319 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 : S. Langhoff
Publisher : Springer Science & Business Media
ISBN 13 : 9401101930
Total Pages : 451 pages
Book Rating : 4.36/5 ( download)

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Download or read book Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy written by S. Langhoff and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.

Author :
Publisher :
ISBN 13 :
Total Pages : 451 pages
Book Rating : 4.43/5 ( download)

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Download or read book APPLICATIONS OF ELECTRONIC STRUCTURE THEORY written by and published by . This book was released on 1977 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Henry F. Schaefer
Publisher : Springer
ISBN 13 : 9780306335037
Total Pages : 462 pages
Book Rating : 4.34/5 ( download)

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Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer. This book was released on 1977-09-01 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.