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Author : Michael J. Frisch
Publisher :
ISBN 13 :
Total Pages : 376 pages
Book Rating : 4.8/5 (73 download)
Download or read book Gaussian 03 Programmer's Reference written by Michael J. Frisch and published by . This book was released on 2003 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher : tkuppens
ISBN 13 :
Total Pages : 352 pages
Book Rating : 4./5 ( download)
Download or read book Development of methodology to assign absolute configurations using vibrational circular dichroism written by and published by tkuppens. This book was released on with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : George Maroulis
Publisher : Imperial College Press
ISBN 13 : 1860946763
Total Pages : 693 pages
Book Rating : 4.8/5 (69 download)
Download or read book Atoms, Molecules and Clusters in Electric Fields written by George Maroulis and published by Imperial College Press. This book was released on 2006 with total page 693 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties.
Author : André D. Bandrauk
Publisher : American Mathematical Soc.
ISBN 13 : 9780821870372
Total Pages : 212 pages
Book Rating : 4.8/5 (73 download)
Download or read book High-dimensional Partial Differential Equations in Science and Engineering written by André D. Bandrauk and published by American Mathematical Soc.. This book was released on 2007-01-01 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: High-dimensional spatio-temporal partial differential equations are a major challenge to scientific computing of the future. Up to now deemed prohibitive, they have recently become manageable by combining recent developments in numerical techniques, appropriate computer implementations, and the use of computers with parallel and even massively parallel architectures. This opens new perspectives in many fields of applications. Kinetic plasma physics equations, the many body Schrodinger equation, Dirac and Maxwell equations for molecular electronic structures and nuclear dynamic computations, options pricing equations in mathematical finance, as well as Fokker-Planck and fluid dynamics equations for complex fluids, are examples of equations that can now be handled. The objective of this volume is to bring together contributions by experts of international stature in that broad spectrum of areas to confront their approaches and possibly bring out common problem formulations and research directions in the numerical solutions of high-dimensional partial differential equations in various fields of science and engineering with special emphasis on chemistry and physics. Information for our distributors: Titles in this series are co-published with the Centre de Recherches Mathematiques.
Author : Tomofumi Tada
Publisher : BoD – Books on Demand
ISBN 13 : 9535103725
Total Pages : 216 pages
Book Rating : 4.5/5 (351 download)
Download or read book Quantum Chemistry written by Tomofumi Tada and published by BoD – Books on Demand. This book was released on 2012-03-21 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecules, small structures composed of atoms, are essential substances for lives. However, we didn't have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules can change into different types of molecules. The most important event for solving the puzzles is the discovery of the quantum mechanics. Quantum mechanics is the theory for small particles such as electrons and nuclei, and was applied to hydrogen molecule by Heitler and London at 1927. The pioneering work led to the clear explanation of the chemical bonding between the hydrogen atoms. This is the beginning of the quantum chemistry. Since then, quantum chemistry has been an important theory for the understanding of molecular properties such as stability, reactivity, and applicability for devices. This book is devoted for the theoretical foundations and innovative applications in quantum chemistry.
Author : Holger Fehske
Publisher : Springer
ISBN 13 : 3540746862
Total Pages : 774 pages
Book Rating : 4.5/5 (47 download)
Download or read book Computational Many-Particle Physics written by Holger Fehske and published by Springer. This book was released on 2007-12-10 with total page 774 pages. Available in PDF, EPUB and Kindle. Book excerpt: Looking for the real state of play in computational many-particle physics? Look no further. This book presents an overview of state-of-the-art numerical methods for studying interacting classical and quantum many-particle systems. A broad range of techniques and algorithms are covered, and emphasis is placed on their implementation on modern high-performance computers. This excellent book comes complete with online files and updates allowing readers to stay right up to date.
Author : Goong Chen
Publisher : CRC Press
ISBN 13 : 1420011774
Total Pages : 565 pages
Book Rating : 4.4/5 (2 download)
Download or read book Quantum Computing Devices written by Goong Chen and published by CRC Press. This book was released on 2006-09-18 with total page 565 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the first books to thoroughly examine the subject, Quantum Computing Devices: Principles, Designs, and Analysis covers the essential components in the design of a "real" quantum computer. It explores contemporary and important aspects of quantum computation, particularly focusing on the role of quantum electronic devices as quantum gates.
Author : James B. Foresman
Publisher :
ISBN 13 :
Total Pages : 368 pages
Book Rating : 4.3/5 (91 download)
Download or read book Exploring Chemistry with Electronic Structure Methods written by James B. Foresman and published by . This book was released on 1996 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Tamal Banerjee
Publisher : Elsevier
ISBN 13 : 0128014903
Total Pages : 343 pages
Book Rating : 4.1/5 (28 download)
Download or read book Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids written by Tamal Banerjee and published by Elsevier. This book was released on 2015-04-11 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Desulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions discusses how quantum chemical calculations are applied to investigate the fundamental nature of the IL-sulphur-nitrogen systems at atomic and molecular levels. The book will help readers understand the nature of the structural relationship between molecules such as ionic liquid + aromatic sulphur + aromatic nitrogen system(s). In addition, COSMO-RS (Conductor Like Screening Model for Real Solvents) predictions and subsequent experimentation are discussed to evaluate the performance of ionic liquids for desulphurization and denitrification of diesel oil. - Provides current research on green solvents, such as ionic liquids, used in desulphurization and denitrification of fuels - Discusses the COSMO-RS model in predicting the properties of ionic liquids to aid in the design of separation processes - Includes real-world applications of desulphurization and denitrification using ionic liquids
Author : George C. Shields
Publisher : CRC Press
ISBN 13 : 1466508809
Total Pages : 164 pages
Book Rating : 4.4/5 (665 download)
Download or read book Computational Approaches for the Prediction of pKa Values written by George C. Shields and published by CRC Press. This book was released on 2013-12-07 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: The pKa of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound-positive ion, negative ion, or neutral species-will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other activ
Author : Silvia A. Brandán
Publisher : Springer Science & Business Media
ISBN 13 : 9400757638
Total Pages : 90 pages
Book Rating : 4.4/5 (7 download)
Download or read book A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds written by Silvia A. Brandán and published by Springer Science & Business Media. This book was released on 2012-10-28 with total page 90 pages. Available in PDF, EPUB and Kindle. Book excerpt: A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations. The synthesis and the study of such properties are of chemical importance because the stereo-chemistries and reactivities of these compounds are strongly dependent on the coordination modes that adopt the different ligands linked to the chromyl group. In this book, the geometries of all stable structures in gas phase for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized by using Density functional Theory (DFT). Then, the complete assignments of all observed bands in the infrared and Raman spectra are performed combining DFT calculations with Pulay ́s Scaled Quantum Mechanics Force Field (SQMFF) methodology and taking into account the type of coordination adopted by the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. Moreover, the force constants for each compound at the same levels of theory are calculated. As a result, the bond orders calculated and the topological properties of electronic charge density reveal the characteristics and nature of the different bonds in each structure.
Author :
Publisher :
ISBN 13 :
Total Pages : 1002 pages
Book Rating : 4.F/5 ( download)
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1990 with total page 1002 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Jos H. Weber
Publisher : IOS Press
ISBN 13 : 9789051991932
Total Pages : 414 pages
Book Rating : 4.9/5 (919 download)
Download or read book Wireless Networks written by Jos H. Weber and published by IOS Press. This book was released on 1994 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: The professional fields of Wireless Computer Networks and Personal, Indoor and Mobile Radio Communications have, within a few years, become the fastest growing business area of telecommunications. The papers presented in these volumes on WCN focus on the emerging wireless extensions of intelligent networking and other computer services. The contributions on PIMRC concentrate on the latest developments in radio technologies and network access.
Author :
Publisher :
ISBN 13 :
Total Pages : 790 pages
Book Rating : 4.:/5 (318 download)
Download or read book Materials Transactions written by and published by . This book was released on 2001 with total page 790 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Pratim Kumar Chattaraj
Publisher : John Wiley & Sons
ISBN 13 : 1394217641
Total Pages : 613 pages
Book Rating : 4.3/5 (942 download)
Download or read book Electron Density written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2024-07-10 with total page 613 pages. Available in PDF, EPUB and Kindle. Book excerpt: Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
Author : Paul Van Den Hof
Publisher : Elsevier
ISBN 13 : 9780080437095
Total Pages : 2080 pages
Book Rating : 4.4/5 (37 download)
Download or read book System Identification (SYSID '03) written by Paul Van Den Hof and published by Elsevier. This book was released on 2004-06-29 with total page 2080 pages. Available in PDF, EPUB and Kindle. Book excerpt: The scope of the symposium covers all major aspects of system identification, experimental modelling, signal processing and adaptive control, ranging from theoretical, methodological and scientific developments to a large variety of (engineering) application areas. It is the intention of the organizers to promote SYSID 2003 as a meeting place where scientists and engineers from several research communities can meet to discuss issues related to these areas. Relevant topics for the symposium program include: Identification of linear and multivariable systems, identification of nonlinear systems, including neural networks, identification of hybrid and distributed systems, Identification for control, experimental modelling in process control, vibration and modal analysis, model validation, monitoring and fault detection, signal processing and communication, parameter estimation and inverse modelling, statistical analysis and uncertainty bounding, adaptive control and data-based controller tuning, learning, data mining and Bayesian approaches, sequential Monte Carlo methods, including particle filtering, applications in process control systems, motion control systems, robotics, aerospace systems, bioengineering and medical systems, physical measurement systems, automotive systems, econometrics, transportation and communication systems *Provides the latest research on System Identification *Contains contributions written by experts in the field *Part of the IFAC Proceedings Series which provides a comprehensive overview of the major topics in control engineering.
Author :
Publisher :
ISBN 13 :
Total Pages : 1362 pages
Book Rating : 4.E/5 ( download)
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1986 with total page 1362 pages. Available in PDF, EPUB and Kindle. Book excerpt:
