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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.

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Volume 1
1. Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer
2. Excited-State Dynamics in NTChem
3. Quantum Chemistry for Studying Electronic Spectroscopy and Dynamics of Complex Molecular Systems
4. Theoretical and Experimental Molecular Spectroscopy for Far-Ultraviolet Region
5. Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials
6. Chiral Recognition by Molecular Spectroscopy
7. Quantum Approach of IR Lineshapes of Carboxylic Acids using the Linear Response Theory
8. Theoretical Calculations are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds
9. Spectral Simulation for Flexible Molecules in Solution with Quantum Chemical Calculations
10. Combination Analysis of Matrix-Isolation Spectroscopy and DFT Calculation

Volume 2
11. Role of Quantum Chemical Calculations in Elucidating Chemical Bond Orientation in Surface Spectroscopy
12. Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen-Bonded Crystals
13. Quantum mechanical simulation of NIR spectra. Applications in physical and analytical chemistry
14. The Effect of Low Frequency Vibrations
15. Intra- and Intermolecular Vibrations of Organic Semiconductors and their Role in Charge Transport
16. Effects of Non-Covalent Interaction on Molecular Individuality in Molecular Crystals THz Spectroscopy and Solid-State Density Functional Theory
17. Calculation of Vibrational Resonance Raman Spectra of Molecules using Quantum Chemistry Methods
18. Density Functional Theoretical Study on Surface-Enhanced Raman Spectroscopy of CH2/NH2 Wagging Modes in p-p Conjugated Molecules on Noble Metal Surfaces
19. Modeling Plasmonic Optical Properties Using Semiempirical Electronic Structure Calculations

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Yukihiro Ozaki, PhD, is Professor in the School of Science and Technology at Kwansei Gakuin University, Japan. Marek Janusz Wójcik, PhD, is Professor of Chemistry at Jagiellonian University, Poland. Jürgen Popp, PhD, is Chair for Physical Chemistry at the Institute of Physical Chemistry, Friedrich-Schiller University in Jena, Germany, and Scientific Director of the Leibniz Institute of Photonic Technology.

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