Development Of First Principles Methods For Modeling Vibrational Spectra In Condensed Phases

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Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Vibrational Spectroscopy

Author : D. N. Sathyanarayana
Publisher : New Age International
ISBN 13 : 9788122415179
Total Pages : 720 pages
Book Rating : 4.4/5 (151 download)

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Book Synopsis Vibrational Spectroscopy by : D. N. Sathyanarayana

Download or read book Vibrational Spectroscopy written by D. N. Sathyanarayana and published by New Age International. This book was released on 2015-07 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Spectroscopy Provides In A Very Readable Fashion A Comprehensive Account Of The Fundamental Principles Of Infrared And Raman Spectroscopy For Structural Applications To Inorganic, Organic And Coordination Compounds. Theoretical Analyses Of The Spectra By Normal Coordinate Treatment, Factor Group Analysis And Molecular Mechanics Are Delineated.The Book Features: * Coverage From First Principles To Recent Advances * Relatively Self-Contained Chapters * Experimental Aspects * Step By Step Treatment Of Molecular Symmetry And Group Theory * Recent Developments Such As Non-Linear Raman Effects * Comprehensive Treatment Of Rotation Spectroscopy * Band Intensities * Spectra Of Crystals * End-Of-Chapter Exercises.Suitable For Students And Researchers Interested In The Field Of Vibrational Spectroscopy. No Prior Knowledge Of Concepts Specific To Vibrational Spectroscopy Is Necessary. Mathematical Background Such As Matrices And Vectors Are Provided.

Computational Strategies for Spectroscopy

Author : Vincenzo Barone
Publisher : John Wiley & Sons
ISBN 13 : 1118008715
Total Pages : 608 pages
Book Rating : 4.1/5 (18 download)

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Book Synopsis Computational Strategies for Spectroscopy by : Vincenzo Barone

Download or read book Computational Strategies for Spectroscopy written by Vincenzo Barone and published by John Wiley & Sons. This book was released on 2011-11-01 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.

Annual Reports in Computational Chemistry

Author : Ralph A. Wheeler
Publisher : Elsevier
ISBN 13 : 0444633979
Total Pages : 237 pages
Book Rating : 4.4/5 (446 download)

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Book Synopsis Annual Reports in Computational Chemistry by : Ralph A. Wheeler

Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Elsevier. This book was released on 2014-12-03 with total page 237 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings

Scientific and Technical Aerospace Reports

Author :
Publisher :
ISBN 13 :
Total Pages : 602 pages
Book Rating : 4.:/5 (3 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 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

New Perspectives on Mineral Nucleation and Growth

Author : Alexander E.S. Van Driessche
Publisher : Springer
ISBN 13 : 3319456695
Total Pages : 380 pages
Book Rating : 4.3/5 (194 download)

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Book Synopsis New Perspectives on Mineral Nucleation and Growth by : Alexander E.S. Van Driessche

Download or read book New Perspectives on Mineral Nucleation and Growth written by Alexander E.S. Van Driessche and published by Springer. This book was released on 2016-12-20 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the last decade, numerous studies have demonstrated the existence of alternative pathways to nucleation and crystallisation that oppose the classical view. Such proposed scenarios include multistage reactions proceeding via various precursor species and/or intermediate phases. The aim of this book is to review and discuss these recent advances in our understanding of the early stages of mineralisation through a series of contributions that address both experimental and theoretical studies about the formation and nature of initial precursor species (e.g., prenucleation clusters, dense liquid phases, amorphous nanoparticles, etc.) as well as their transformations leading to the stable mineral phase. Several chapters are devoted to cutting-edge analytical techniques used for investigating the above processes in situ, in real time and at conditions relevant to both natural and industrial processes. At the end of the book, the editors summarize the key questions that still need to be addressed in order to establish a complete picture of the nucleation and growth processes involved during the formation of minerals

Handbook of Vibrational Spectroscopy, 5 Volume Set

Author : John M. Chalmers
Publisher : Wiley-Blackwell
ISBN 13 :
Total Pages : 962 pages
Book Rating : 4.X/5 (4 download)

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Book Synopsis Handbook of Vibrational Spectroscopy, 5 Volume Set by : John M. Chalmers

Download or read book Handbook of Vibrational Spectroscopy, 5 Volume Set written by John M. Chalmers and published by Wiley-Blackwell. This book was released on 2002-02-15 with total page 962 pages. Available in PDF, EPUB and Kindle. Book excerpt: THE DEFINITIVE RESOURCE The first truly comprehensive work on vibrational spectroscopy, providing a one-stop reference for infrared, near-infrared and Raman spectroscopy. AUTHORITATIVE, ... With contributions from acknowledged leaders in the field, the calibre of the editors and authors speaks for itself. Volume 1: Theory and Instrumentation Volume 2: Sampling Techniques Volume 3: Sample Characterization and Spectral Data Processing Volume 4: Applications in Industry, Materials and the Physical Sciences Volume 5: Applications in Life, Pharmaceutical and Natural Sciences COMPREHENSIVE, ... Covering all aspects of infrared, near-infrared and Raman spectroscopy the five volumes also include coverage of associated techniques, such as inelastic neutron scattering, electron energy loss and cavity ringdown spectroscopy. AND ON YOUR WAVELENGTH. Each of the extensively referenced articles comprises a brief introduction as well as in-depth coverage of the subject. The result... a resource that will be useful for both the beginner to the field as well as the expert.

Basic Features Of The Glassy State - Proceedings Of The Second International Workshop On Non-crystalline Solids

Author : A Alegria
Publisher : World Scientific
ISBN 13 : 9813201193
Total Pages : 597 pages
Book Rating : 4.8/5 (132 download)

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Book Synopsis Basic Features Of The Glassy State - Proceedings Of The Second International Workshop On Non-crystalline Solids by : A Alegria

Download or read book Basic Features Of The Glassy State - Proceedings Of The Second International Workshop On Non-crystalline Solids written by A Alegria and published by World Scientific. This book was released on 1990-06-09 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: This proceedings cover the basic aspects and technical applications of non-crystalline solids from experts in different fields like polymer science, metallic glasses, basic properties, technological applications etc.

Handbook of Vibrational Spectroscopy

Author : John M. Chalmers
Publisher :
ISBN 13 :
Total Pages : 634 pages
Book Rating : 4.X/5 (4 download)

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Book Synopsis Handbook of Vibrational Spectroscopy by : John M. Chalmers

Download or read book Handbook of Vibrational Spectroscopy written by John M. Chalmers and published by . This book was released on 2002 with total page 634 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Advances in Atomic, Molecular, and Optical Physics

Author :
Publisher : Academic Press
ISBN 13 : 0080951015
Total Pages : 457 pages
Book Rating : 4.0/5 (89 download)

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Book Synopsis Advances in Atomic, Molecular, and Optical Physics by :

Download or read book Advances in Atomic, Molecular, and Optical Physics written by and published by Academic Press. This book was released on 2009-08-04 with total page 457 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume continues the tradition of the Advances series. It contains contributions from experts in the field of atomic, molecular, and optical (AMO) physics. The articles contain some review material, but are intended to provide a comprehensive picture of recent important developments in AMO physics. Both theoretical and experimental articles are included in the volume. - International experts - Comprehensive articles - New developments

Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics

Author : Bruce J Berne
Publisher : World Scientific
ISBN 13 : 9814496057
Total Pages : 881 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics by : Bruce J Berne

Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.

Linear and Non-linear Vibrational Spectroscopy of Water and Aqueous Solutions

Author : Jordan R. Schmidt
Publisher :
ISBN 13 :
Total Pages : 196 pages
Book Rating : 4.:/5 (89 download)

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Book Synopsis Linear and Non-linear Vibrational Spectroscopy of Water and Aqueous Solutions by : Jordan R. Schmidt

Download or read book Linear and Non-linear Vibrational Spectroscopy of Water and Aqueous Solutions written by Jordan R. Schmidt and published by . This book was released on 2006 with total page 196 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computational Quantum Physics and Chemistry of Nanomaterials

Author : Mojmír Šob
Publisher : MDPI
ISBN 13 : 3036501347
Total Pages : 198 pages
Book Rating : 4.0/5 (365 download)

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Book Synopsis Computational Quantum Physics and Chemistry of Nanomaterials by : Mojmír Šob

Download or read book Computational Quantum Physics and Chemistry of Nanomaterials written by Mojmír Šob and published by MDPI. This book was released on 2021-04-01 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field

Ab Initio Molecular Dynamics

Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)

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Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Structures and Dynamics of Interfacial Water

Author : Fujie Tang
Publisher : Springer
ISBN 13 : 9811389659
Total Pages : 107 pages
Book Rating : 4.8/5 (113 download)

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Book Synopsis Structures and Dynamics of Interfacial Water by : Fujie Tang

Download or read book Structures and Dynamics of Interfacial Water written by Fujie Tang and published by Springer. This book was released on 2019-06-20 with total page 107 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the water–TiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.

Two-Dimensional Optical Spectroscopy

Author : Minhaeng Cho
Publisher : CRC Press
ISBN 13 : 1420084305
Total Pages : 396 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Two-Dimensional Optical Spectroscopy by : Minhaeng Cho

Download or read book Two-Dimensional Optical Spectroscopy written by Minhaeng Cho and published by CRC Press. This book was released on 2009-06-16 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: Two-Dimensional Optical Spectroscopy discusses the principles and applications of newly emerging two-dimensional vibrational and optical spectroscopy techniques. It provides a detailed account of basic theory required for an understanding of two-dimensional vibrational and electronic spectroscopy. It also bridges the gap between the formal developm

Solid-State Photoemission and Related Methods

Author : Wolfgang Schattke
Publisher : John Wiley & Sons
ISBN 13 : 3527621008
Total Pages : 515 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Solid-State Photoemission and Related Methods by : Wolfgang Schattke

Download or read book Solid-State Photoemission and Related Methods written by Wolfgang Schattke and published by John Wiley & Sons. This book was released on 2008-09-26 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Photoemission is one of the principal techniques for the characterization and investigation of condensed matter systems. The field has experienced many developments in recent years, which may also be put down to important achievements in closely related areas. This timely and up-to-date handbook is written by experts in the field who provide the background needed by both experimentalists and theorists. It represents an interesting framework for showing the connection between theory and experiment by bringing together different concepts in the investigation of the properties of materials. The work addresses the geometric and electronic structure of solid surfaces and interfaces, theoretical methods for direct computation of spectra, experimental techniques for data acquisition, and physical models for direct data interpretation. It also includes such recent developments as full hemisphere acceptance in photoemission, two-electron photoemission, (e, 2e) electron diffraction, and photoelectron-electron/hole interaction.