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Author: Ansgar Iring Pausch
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Author: Ansgar Iring Pausch
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Author: Peter Pelikan
Publisher: CRC Press
ISBN: 100009894X
Category : Science
Languages : en
Pages : 368
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Book Description
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.
Author: Sibali Debnath
Publisher:
ISBN:
Category : Electronic structure
Languages : en
Pages : 242
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Book Description
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.
Author: Rui Fausto
Publisher: Springer Science & Business Media
ISBN: 9401119740
Category : Science
Languages : en
Pages : 458
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Book Description
Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
Author: Sergey A. Astakhov
Publisher: Nova Science Publishers
ISBN:
Category : Computers
Languages : en
Pages : 96
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Book Description
This book discusses semi-empirical approaches and parametric methods developed for modelling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented in this book show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and non-radiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.
Author:
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Category : Aeronautics
Languages : en
Pages : 456
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Book Description
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.
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Category : Power resources
Languages : en
Pages : 868
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Book Description
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.
Author:
Publisher:
ISBN:
Category : Nuclear energy
Languages : en
Pages : 1064
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Author: Jörg Grunenberg
Publisher: John Wiley & Sons
ISBN: 3527643621
Category : Science
Languages : en
Pages : 421
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Book Description
Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
Author:
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ISBN:
Category : Nuclear energy
Languages : en
Pages : 1420
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