Development And Application Of Efficient Computational Methods For Molecular Spectroscopy In Finite Magnetic Fields
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Development And Application Of Efficient Computational Methods For Molecular Spectroscopy In Finite Magnetic Fields
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Author : Ansgar Iring Pausch
language : en
Publisher:
Release Date : 2022*
Development And Application Of Efficient Computational Methods For Molecular Spectroscopy In Finite Magnetic Fields written by Ansgar Iring Pausch and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022* with categories.
Applications Of Numerical Methods In Molecular Spectroscopy
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Author : Peter Pelikan
language : en
Publisher: CRC Press
Release Date : 2020-11-25
Applications Of Numerical Methods In Molecular Spectroscopy written by Peter Pelikan and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-25 with Science categories.
Applications of Numerical Methods in Molecular Spectroscopy provides a mathematical background, theoretical perspective, and review of spectral data processing methods. The book discusses methods of complex spectral profile separation into bands, factor analysis methods, methods of quantitative analysis in molecular spectroscopy and reflectance spectroscopy, and new data processing methods. Mathematical methods in special areas of molecular spectroscopy, such as color science, electron spin resonance, and nuclear magnetic resonance spectroscopies are also covered. The book will benefit researchers and postgraduate students in fields of chemistry, physics, and biology.
Applications Of Novel And Efficient Computational Methods To Uravel Structure Property Relationships In Complex Molecules
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Author : Sibali Debnath
language : en
Publisher:
Release Date : 2020
Applications Of Novel And Efficient Computational Methods To Uravel Structure Property Relationships In Complex Molecules written by Sibali Debnath and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Electronic structure categories.
The last three decades have witnessed immense progress in the development of a wide range of ab initio quantum chemical methods to calculate the electronic structures and properties of molecular systems. These sophisticated methods are routinely used in practice to obtain the properties of small molecules within chemical accuracy. However, the steep rise of computational cost associated with such methods with increase in system size prohibits their applicability for large molecular systems. To this end, development of composite methods which could efficiently reduce the computational scaling has become a major focus of study in the field of quantum chemistry. In this dissertation, we present two types of composite methods developed by our group which have been implemented and used for two different applications. The first application involves computing accurate bond dissociation energies (BDEs) using an error-cancellation scheme, known as "connectivity-based hierarchy (CBH)", for biofuel components. The second application involves benchmarking of "Molecules-in-Molecules (MIM)" fragmentation method for large supramolecular systems, such as foldamers and macrocycles as well as their complexes with anions. The composite methods mentioned above can be successfully applied to investigate many problems. Nevertheless, gaining detailed insights on the weak intermolecular interactions present in supramolecular systems has its own set of challenges. In this context, applications using a different class of computational methods, which include both quantum mechanical (QM) calculations and molecular dynamics (MD) simulations, have been employed to understand the complex phenomena of supramolecular self-assembly. A good synergistic relationship between QM and MD has been established by developing customized force field (FFs) parameters using quantum chemical calculations. The final part of the dissertation computationally explores the anion recognition properties of macrocycles and shape-dynamic foldamers. An important observation from our studies on such systems is that the structure-function relationships of host molecules are significantly influenced by external stimuli, such as solvent polarity or the size of the anionic guests. Overall, these findings add fundamental insights important for developing strategies to design new functional materials for real life applications in the field of supramolecular science.
Scientific And Technical Aerospace Reports
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Author :
language : en
Publisher:
Release Date : 1995
Scientific And Technical Aerospace Reports written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Aeronautics categories.
Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Science categories.
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.
Nuclear Science Abstracts
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Author :
language : en
Publisher:
Release Date : 1973
Nuclear Science Abstracts written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1973 with Nuclear energy categories.
Energy Research Abstracts
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Author :
language : en
Publisher:
Release Date : 1982
Energy Research Abstracts written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1982 with Power resources categories.
Semiannual, with semiannual and annual indexes. References to all scientific and technical literature coming from DOE, its laboratories, energy centers, and contractors. Includes all works deriving from DOE, other related government-sponsored information, and foreign nonnuclear information. Arranged under 39 categories, e.g., Biomedical sciences, basic studies; Biomedical sciences, applied studies; Health and safety; and Fusion energy. Entry gives bibliographical information and abstract. Corporate, author, subject, report number indexes.
Inis Atomindex
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Author :
language : en
Publisher:
Release Date : 1986
Inis Atomindex written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1986 with Nuclear energy categories.
Index To Theses With Abstracts Accepted For Higher Degrees By The Universities Of Great Britain And Ireland And The Council For National Academic Awards
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Author :
language : en
Publisher:
Release Date : 2008
Index To Theses With Abstracts Accepted For Higher Degrees By The Universities Of Great Britain And Ireland And The Council For National Academic Awards written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Dissertations, Academic categories.
Nuclear Power Reactor Instrumentation Systems Handbook
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Author : Joseph M. Harrer
language : en
Publisher:
Release Date : 1973
Nuclear Power Reactor Instrumentation Systems Handbook written by Joseph M. Harrer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1973 with Technology & Engineering categories.
