Understanding Vibrational Spectroscopy In Complex Environments Through First Principles Modeling

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Recent Progress in Computational Sciences and Engineering (2 vols)

Author : Theodore Simos
Publisher : CRC Press
ISBN 13 : 1466564512
Total Pages : 1600 pages
Book Rating : 4.4/5 (665 download)

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Book Synopsis Recent Progress in Computational Sciences and Engineering (2 vols) by : Theodore Simos

Download or read book Recent Progress in Computational Sciences and Engineering (2 vols) written by Theodore Simos and published by CRC Press. This book was released on 2019-05-07 with total page 1600 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.

Chemical Energy Storage

Author : Robert Schlögl
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110608596
Total Pages : 685 pages
Book Rating : 4.1/5 (16 download)

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Book Synopsis Chemical Energy Storage by : Robert Schlögl

Download or read book Chemical Energy Storage written by Robert Schlögl and published by Walter de Gruyter GmbH & Co KG. This book was released on 2022-01-19 with total page 685 pages. Available in PDF, EPUB and Kindle. Book excerpt: Energy – in the headlines, discussed controversially, vital. The use of regenerative energy in many primary forms leads to the necessity to store grid dimensions for maintaining continuous supply and enabling the replacement of fossil fuel systems. Chemical energy storage is one of the possibilities besides mechano-thermal and biological systems. This work starts with the more general aspects of chemical energy storage in the context of the geosphere and evolves to dealing with aspects of electrochemistry, catalysis, synthesis of catalysts, functional analysis of catalytic processes and with the interface between electrochemistry and heterogeneous catalysis. Top-notch experts provide a sound, practical, hands-on insight into the present status of energy conversion aimed primarily at the young emerging research front.

Neutron Applications in Earth, Energy and Environmental Sciences

Author : Liyuan Liang
Publisher : Springer Science & Business Media
ISBN 13 : 0387094164
Total Pages : 641 pages
Book Rating : 4.3/5 (87 download)

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Book Synopsis Neutron Applications in Earth, Energy and Environmental Sciences by : Liyuan Liang

Download or read book Neutron Applications in Earth, Energy and Environmental Sciences written by Liyuan Liang and published by Springer Science & Business Media. This book was released on 2008-12-11 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: Neutron Applications in Earth, Energy and Environmental Sciences offers a comprehensive overview of the wide ranging applications of neutron scattering techniques to elucidate the fundamental materials properties at the nano-, micro- and meso-scale, which underpin research in the related fields of Earth, Energy and Environmental Sciences. Introductions to neutron scattering fundamentals and instrumentation are paired with a thorough review of the applications to a large variety of scientific and technological problems, written through the direct experience of leading scientists in each field. Tailored to a wide audience, this volume provides the novice with an inspiring introduction and stimulates the expert to consider these non-conventional problem solving techniques in his/her field of interest. Earth and environmental scientists, engineers, researchers and graduate students involved with materials science will find Neutron Applications in Earth, Energy and Environmental Sciences a valuable ready-to-use reference.

Molecular and Laser Spectroscopy

Author : V.P. Gupta
Publisher : Elsevier
ISBN 13 : 0128188715
Total Pages : 706 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular and Laser Spectroscopy by : V.P. Gupta

Download or read book Molecular and Laser Spectroscopy written by V.P. Gupta and published by Elsevier. This book was released on 2020-07-10 with total page 706 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular and Laser Spectroscopy, Advances and Applications: Volume 2 gives students and researchers an up-to-date understanding of the fast-developing area of molecular and laser spectroscopy. This book covers basic principles and advances in several conventional as well as new and upcoming areas of molecular and laser spectroscopy, such as a wide range of applications in medical science, material science, standoff detection, defence and security, chemicals and pharmaceuticals, and environmental science. It covers the latest advancements, both in terms of techniques and applications, and highlights future projections. Editors V.P. Gupta and Yukihiro Ozaki have brought together eminent scientists in different areas of spectroscopy to develop specialized topics in conventional molecular spectroscopy (Cavity ringdown, Matrix Isolation, Intense THz, Far- and Deep- UV, Optogalvanic ), linear and nonlinear laser spectroscopy (Rayleigh & Raman Scattering), Ultrafast Time-resolved spectroscopy, and medical applications of molecular spectroscopy. and advanced material found in research articles. This new volume expands upon the topics covered in the first volume for scientists to learn the latest techniques and put them to practical use in their work. - Covers several areas of spectroscopy research and expands upon topics covered in the first volume - Includes exhaustive lists of research articles, reviews, and books at the end of each chapter to further learning objectives - Uses illustrative examples of the varied applications to provide a practical guide to those interested in using molecular and laser spectroscopy tools in their research

Theoretical and Computational Photochemistry

Author : García Iriepa Cristina
Publisher : Elsevier
ISBN 13 : 0323972225
Total Pages : 520 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Theoretical and Computational Photochemistry by : García Iriepa Cristina

Download or read book Theoretical and Computational Photochemistry written by García Iriepa Cristina and published by Elsevier. This book was released on 2023-04-21 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

Machine Learning Meets Quantum Physics

Author : Kristof T. Schütt
Publisher : Springer Nature
ISBN 13 : 3030402452
Total Pages : 473 pages
Book Rating : 4.0/5 (34 download)

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Book Synopsis Machine Learning Meets Quantum Physics by : Kristof T. Schütt

Download or read book Machine Learning Meets Quantum Physics written by Kristof T. Schütt and published by Springer Nature. This book was released on 2020-06-03 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.

Vibrational Spectroscopy With Neutrons - With Applications In Chemistry, Biology, Materials Science And Catalysis

Author : Philip C H Mitchell
Publisher : World Scientific
ISBN 13 : 9814482005
Total Pages : 670 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Vibrational Spectroscopy With Neutrons - With Applications In Chemistry, Biology, Materials Science And Catalysis by : Philip C H Mitchell

Download or read book Vibrational Spectroscopy With Neutrons - With Applications In Chemistry, Biology, Materials Science And Catalysis written by Philip C H Mitchell and published by World Scientific. This book was released on 2005-06-15 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt: Inelastic neutron scattering (INS) is a spectroscopic technique in which neutrons are used to probe the dynamics of atoms and molecules in solids and liquids. This book is the first, since the late 1960s, to cover the principles and applications of INS as a vibrational-spectroscopic technique. It provides a hands-on account of the use of INS, concentrating on how neutron vibrational spectroscopy can be employed to obtain chemical information on a range of materials that are of interest to chemists, biologists, materials scientists, surface scientists and catalyst researchers. This is an accessible and comprehensive single-volume primary text and reference source.

Molecular Modeling of Geochemical Reactions

Author : James D. Kubicki
Publisher : John Wiley & Sons
ISBN 13 : 111884520X
Total Pages : 440 pages
Book Rating : 4.1/5 (188 download)

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Book Synopsis Molecular Modeling of Geochemical Reactions by : James D. Kubicki

Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.

Collision- and Interaction-Induced Spectroscopy

Author : G.C. Tabisz
Publisher : Springer Science & Business Media
ISBN 13 : 9401101833
Total Pages : 581 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Collision- and Interaction-Induced Spectroscopy by : G.C. Tabisz

Download or read book Collision- and Interaction-Induced Spectroscopy written by G.C. Tabisz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 581 pages. Available in PDF, EPUB and Kindle. Book excerpt: Collision-or interaction-induced spectroscopy refers to radiative transitions, which are forbidden in free atoms or molecules, but which occur in clusters of interacting atoms or molecules. The most common phenomena are induced absorption, in the infrared region, and induced light scattering, which involves inelastic scattering of visible laser light. The particle interactions giving rise to the necessary induced dipole moments and polarizabilities are modelled at long range by multipole expansions; at short range, electron overlap and exchange mechanisms come into play. Information on atomic and molecular interactions and dynamics in dense media on a picosecond timescale may be drawn from the spectra. Collision-induced absorption in the infrared was discovered at the University of Toronto in 1949 by Crawford, Welsh and Locke who studied liquid O and N. Through the 1950s and 1960s, 2 2 experimental elucidation of the phenomenon, particularly in gases, continued and theoretical underpinnings were established. In the late 1960s, the related phenomenon of collision-induced light scattering was first observed in compressed inert gases. In 1978, an 'Enrico Fermi' Summer School was held at Varenna, Italy, under the directorship of J. Van Kranendonk. The lectures, there, reviewed activity from the previous two decades, during which the approach to the subject had not changed greatly. In 1983, a highly successful NATO Advanced Research Workshop was held at Bonas, France, under the directorship of G. Birnbaum. An important outcome of that meeting was the demonstration of the maturity and sophistication of current experimental and theoretical techniques.

Infrared and Raman Spectroscopy

Author : Peter Larkin
Publisher : Elsevier
ISBN 13 : 0128042095
Total Pages : 288 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Infrared and Raman Spectroscopy by : Peter Larkin

Download or read book Infrared and Raman Spectroscopy written by Peter Larkin and published by Elsevier. This book was released on 2017-11-13 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: Infrared and Raman Spectroscopy, Principles and Spectral Interpretation, Second Edition provides a solid introduction to vibrational spectroscopy with an emphasis on developing critical interpretation skills. This book fully integrates the use of both IR and Raman spectroscopy as spectral interpretation tools, enabling the user to utilize the strength of both techniques while also recognizing their weaknesses. This second edition more than doubles the amount of interpreted IR and Raman spectra standards and spectral unknowns. The chapter on characteristic group frequencies is expanded to include increased discussions of sulphur and phosphorus organics, aromatic and heteroaromatics as well as inorganic compounds. New topics include a discussion of crystal lattice vibrations (low frequency/THz), confocal Raman microscopy, spatial resolution in IR and Raman microscopy, as well as criteria for selecting Raman excitation wavelengths. These additions accommodate the growing use of vibrational spectroscopy for process analytical monitoring, nanomaterial investigations, and structural and identity determinations to an increasing user base in both industry and academia. - Integrates discussion of IR and Raman spectra - Pairs generalized IR and Raman spectra of functional groups with tables and text - Includes over 150 fully interpreted, high quality IR and Raman reference spectra - Contains fifty-four unknown IR and Raman spectra, with a corresponding answer key

Comprehensive Nuclear Materials

Author :
Publisher : Elsevier
ISBN 13 : 0081028660
Total Pages : 4871 pages
Book Rating : 4.0/5 (81 download)

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Book Synopsis Comprehensive Nuclear Materials by :

Download or read book Comprehensive Nuclear Materials written by and published by Elsevier. This book was released on 2020-07-22 with total page 4871 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials in a nuclear environment are exposed to extreme conditions of radiation, temperature and/or corrosion, and in many cases the combination of these makes the material behavior very different from conventional materials. This is evident for the four major technological challenges the nuclear technology domain is facing currently: (i) long-term operation of existing Generation II nuclear power plants, (ii) the design of the next generation reactors (Generation IV), (iii) the construction of the ITER fusion reactor in Cadarache (France), (iv) and the intermediate and final disposal of nuclear waste. In order to address these challenges, engineers and designers need to know the properties of a wide variety of materials under these conditions and to understand the underlying processes affecting changes in their behavior, in order to assess their performance and to determine the limits of operation. Comprehensive Nuclear Materials, Second Edition, Seven Volume Set provides broad ranging, validated summaries of all the major topics in the field of nuclear material research for fission as well as fusion reactor systems. Attention is given to the fundamental scientific aspects of nuclear materials: fuel and structural materials for fission reactors, waste materials, and materials for fusion reactors. The articles are written at a level that allows undergraduate students to understand the material, while providing active researchers with a ready reference resource of information. Most of the chapters from the first Edition have been revised and updated and a significant number of new topics are covered in completely new material. During the ten years between the two editions, the challenge for applications of nuclear materials has been significantly impacted by world events, public awareness, and technological innovation. Materials play a key role as enablers of new technologies, and we trust that this new edition of Comprehensive Nuclear Materials has captured the key recent developments. Critically reviews the major classes and functions of materials, supporting the selection, assessment, validation and engineering of materials in extreme nuclear environments Comprehensive resource for up-to-date and authoritative information which is not always available elsewhere, even in journals Provides an in-depth treatment of materials modeling and simulation, with a specific focus on nuclear issues Serves as an excellent entry point for students and researchers new to the field

Layered Mineral Structures and their Application in Advanced Technologies

Author : M.F. Brigatti
Publisher : The Mineralogical Society of Great Britain and Ireland
ISBN 13 : 0903056291
Total Pages : 393 pages
Book Rating : 4.9/5 (3 download)

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Book Synopsis Layered Mineral Structures and their Application in Advanced Technologies by : M.F. Brigatti

Download or read book Layered Mineral Structures and their Application in Advanced Technologies written by M.F. Brigatti and published by The Mineralogical Society of Great Britain and Ireland. This book was released on 2011-11-15 with total page 393 pages. Available in PDF, EPUB and Kindle. Book excerpt: Layered materials, because of their particular atomic arrangement, are commonly 2characterized by physical and chemical properties of great interest in numerous technological and environmental processes and applications, as better detailed in the body of this volume. Most of these properties play a significant role in Earth sciences, environmental sciences, technology, biotechnology, material sciences and many other scientific areas. The surface properties of layered materials control important interaction processes, such as coagulation, aggregation, sedimentation, filtration, catalysis and ionic transport in porous media. Layered minerals also control many aspects of Earths rheology, i.e. the movement of geological masses, at least as far down as the lower crust. Given this frameset, it should be no surprise that the extremely large field of investigation of these materials can, and in most of the cases must, be approached from several different viewpoints. However, providing full coverage of the immense literature devoted to all the topics above may be impractical, if not impossible. Nevertheless, providing our students, to whom this book is addressed, with fundamental knowledge on different disciplines and providing examples demonstrating the application of these foundations in their daily research, is feasible and certainly useful.

Molecular Spectroscopy, 2 Volume Set

Author : Yukihiro Ozaki
Publisher : John Wiley & Sons
ISBN 13 : 3527344616
Total Pages : 636 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Molecular Spectroscopy, 2 Volume Set by : Yukihiro Ozaki

Download or read book Molecular Spectroscopy, 2 Volume Set written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-09-03 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

Scientific and Technical Aerospace Reports

Author :
Publisher :
ISBN 13 :
Total Pages : 994 pages
Book Rating : 4.:/5 (31 download)

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Book Synopsis Scientific and Technical Aerospace Reports by :

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 994 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Quantitative Infrared Spectroscopy for Understanding of a Condensed Matter

Author : Takeshi Hasegawa
Publisher : Springer
ISBN 13 : 4431564934
Total Pages : 207 pages
Book Rating : 4.4/5 (315 download)

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Book Synopsis Quantitative Infrared Spectroscopy for Understanding of a Condensed Matter by : Takeshi Hasegawa

Download or read book Quantitative Infrared Spectroscopy for Understanding of a Condensed Matter written by Takeshi Hasegawa and published by Springer. This book was released on 2017-04-25 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses. Although the technology of Fourier transform infrared (FT-IR) spectroscopy was established many years ago, the full potential of infrared spectroscopy has not been properly recognized, and its intrinsic potential is still put aside. FT-IR has outstandingly useful characteristics, however, represented by the high sensitivity for monolayer analysis, highly reliable quantitativity, and reproducibility, which are quite suitable for surface and interface analysis. Because infrared spectroscopy provides rich chemical information—for example, hydrogen bonding, molecular conformation, orientation, aggregation, and crystallinity—FT-IR should be the first choice of chemical analysis in a laboratory. In this book, various analytical techniques and basic knowledge of infrared spectroscopy are described in a uniform manner. In particular, techniques for quantitative understanding are particularly focused for the reader’s convenience.

Spectroscopy and Modeling of Biomolecular Building Blocks

Author : Jean-Pierre Schermann
Publisher : Elsevier
ISBN 13 : 0080558224
Total Pages : 499 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Spectroscopy and Modeling of Biomolecular Building Blocks by : Jean-Pierre Schermann

Download or read book Spectroscopy and Modeling of Biomolecular Building Blocks written by Jean-Pierre Schermann and published by Elsevier. This book was released on 2007-10-16 with total page 499 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopy and Modeling of Biomolecular Building Blocks presents an overview of recent advances in the intertwining of the following research fields: photon and electron spectroscopy, quantum chemistry, modelling and mass-spectrometry. The coupling of these disciplines offers a new point of view to the understanding of isolated elementary building blocks of biomolecules and their assemblies. It allows the unambiguous separation between intrinsic properties of biomolecular systems and those induced by the presence of their environment. The first chapters provide background in modelling (I), frequency-resolved spectroscopy using microwave, infrared and UV photons, time-resolved spectroscopy in the femtosecond domain and energy-resolved electron spectroscopy (II) and production of gas-phase neutral and ionic biomolecular species, mass-spectrometry, ion mobility and BIRD techniques (III). Chapter IV is devoted to case studies of gas-phase experimental investigations coupled to quantum or classical calculations. The topics are structural studies of nucleobases and oligonucleotides, peptides and proteins, sugars; neuromolecules; non-covalent complexes; chiral systems, interactions of low-energy electrons with biomolecules in the radiation chemistry context and very large gas-phase biomolecular systems. The fifth chapter concerns the link between gas-phase and liquid-phase. Different treatments of solvation are illustrated through examples pointing out the influence of progressive addition of water molecules upon properties of nucleobases, peptides, sugars and neuromolecules. - Offer a new perspective to the understanding of isolated elementary building blocks of bio molecules - Includes case studies of experimental investigations coupled to quantum or classical calculations

Machine Learning in Chemistry

Author : Hugh M. Cartwright
Publisher : Royal Society of Chemistry
ISBN 13 : 1788017897
Total Pages : 564 pages
Book Rating : 4.7/5 (88 download)

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Book Synopsis Machine Learning in Chemistry by : Hugh M. Cartwright

Download or read book Machine Learning in Chemistry written by Hugh M. Cartwright and published by Royal Society of Chemistry. This book was released on 2020-07-15 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.