Infrared and Raman spectroscopy: methods and applications

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Using Raman spectroscopy to characterize biological materials

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Free Shipping Free global shipping No minimum order. Uniquely integrates discussion of IR and Raman spectra Theory illustrated and explained with over fully interpreted high quality FT-IR and FT-Raman spectra 4 cm-1 resolution Selected problems at the end of chapters and 44 unknown IR and Raman spectra to test readers understanding with a corresponding answer key.

Dedication Preface Chapter 1. Introduction 1. Basic Principles 1. Electromagnetic radiation 2. Classical harmonic oscillator 4. Quantum mechanical harmonic oscillator 5. IR absorption process 6. The Raman scattering process 7. Classical description of the Raman effect 8. Symmetry: IR and Raman active vibrations 9. Calculating the vibrational spectra of molecules Chapter 3. Instrumentation and Sampling Methods 1. Instrumentation 2. Sampling Methods for IR Spectroscopy 3. Quantitative Analysis Chapter 4. Environmental Dependence of Vibrational Spectra 1.

Solid, Liquid, Gaseous States 2. Hydrogen Bonding 3. Fermi Resonance Chapter 5. Origin of Group Frequencies 1. Coupled Oscillators Chapter 6. Aliphatic groups 3. Conjugated aliphatics and aromatics 4. Carbonyl groups 5. C—O and C—N Stretches 6. Usage Notes An automatic workflow for ab initio electronic structure Raman spectra is expected to be of interest to the broad community of materials science and chemistry. ISA-Tab metadata file Download metadata file 2.


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Acknowledgements This work was funded by the U. Author Contributions Q. Competing Interests The authors declare no competing interests. ISA-Tab metadata is available for this paper at References 1. Das RS, Agrawal Y. Raman spectroscopy: recent advancements, techniques and applications. Schrader, B. Parker, F. Highlights in Mineralogical Crystallography.

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Materials databases for the computational materials scientist. Int J Min Met Mater. Feller D. The role of databases in support of computational chemistry calculations. Curtarolo S, et al. The high-throughput highway to computational materials design. Caracas, R. Theoretical modelling of Raman spectra. Phonons and related crystal properties from density-functional perturbation theory. Petousis I, et al. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials. Jain A, et al.

Commentary: The materials project: A materials genome approach to accelerating materials innovation. APL Mater. Umari P, Pasquarello A. First-principles analysis of the raman spectrum of vitreous silica: comparison with the vibrational density of states. Petzelt J, Dvorak V. Changes of infrared and raman spectra induced by structural phase transitions. Born, M. Dynamical theory of crystal lattices Clarendon press, Placzek, G. Handbuch der Radiologie Akademische Verlagsgesellschaft, Hayes, W.

Scattering of light by crystals Wiley, Hamaguchi H-O. The resonance effect and depolarization in vibrational raman scattering. Advances in infrared and Raman spectroscopy.


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  4. Infrared Raman Spectroscopy Methods - AbeBooks?
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  7. Ong SP, et al. Python materials genomics pymatgen : A robust, open-source python library for materials analysis. The materials application programming interface api : A simple, flexible and efficient api for materials data based on representational state transfer rest principles. Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Ab initio molecular-dynamics simulation of the liquid-metal—amorphous-semiconductor transition in germanium. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set.

    Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

    Infrared and Raman Spectroscopy: Methods and Applications

    Generalized gradient approximation made simple. A high-throughput infrastructure for density functional theory calculations. First-principles analysis of the raman spectrum of vitreous silica: comparison with the vibrational density of states. Matter 15 , S Petzelt, J. Changes of infrared and raman spectra induced by structural phase transitions. Matter 9 , Born, M. Dynamical theory of crystal lattices Clarendon press, Ceriotti, M.

    B 73 , Placzek, G. Handbuch der Radiologie Akademische Verlagsgesellschaft, Hayes, W. Scattering of light by crystals Wiley, Hamaguchi, H. The resonance effect and depolarization in vibrational raman scattering.

    Infrared & Raman Spectroscopy - RECENDT | Research Center for Non-Destructive Testing GmbH

    Advances in infrared and Raman spectroscopy 12 , — Ong, S. Python materials genomics pymatgen : A robust, open-source python library for materials analysis. The materials application programming interface api : A simple, flexible and efficient api for materials data based on representational state transfer rest principles. Kresse, G. Ab initio molecular dynamics for liquid metals. B 47 , Ab initio molecular-dynamics simulation of the liquid-metal—amorphous-semiconductor transition in germanium.

    B 49 , Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. B 54 , Perdew, J.

    Generalized gradient approximation made simple. Dudarev, S. B 57 , A high-throughput infrastructure for density functional theory calculations. Projector augmented-wave method. B 50 , From ultrasoft pseudopotentials to the projector augmented-wave method. B 59 , Liang, Q. High-throughput Computation and Evaluation of Raman Spectra. Anthony, J. Handbook of mineralogy, volume iv, arsenates, phosphates, vanadates.

    Infrared and Raman Spectroscopy: Methods and Applications

    Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index. B 93 , Van de Walle, A. Correcting overbinding in local-density-approximation calculations. Fireworks: A dynamic workflow system designed for high-throughput applications.

    Concurr Comput: Pract E. Mathew, K. Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Download references. This work was funded by the U. Department of Energy under Contract No. Correspondence to Shyam Dwaraknath.


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    Reprints and Permissions. Advanced search. Skip to main content. Subjects Computational methods Density functional theory Electronic structure. Abstract Raman spectroscopy is used ubiquitously in the characterization of condensed materials, spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local bonding and environment. Computational workflow scheme used to calculate the Raman Tensors.

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