Volume 11. Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer2. Excited-State Dynamics in NTChem3. Quantum Chemistry for Studying Electronic Spectroscopy and Dynamics of Complex Molecular Systems4. Theoretical and Experimental Molecular Spectroscopy for Far-Ultraviolet Region5. Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials6. Chiral Recognition by Molecular Spectroscopy7. Quantum Approach of IR Lineshapes of Carboxylic Acids using the Linear Response Theory8. Theoretical Calculations are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds9. Spectral Simulation for Flexible Molecules in Solution with Quantum Chemical Calculations10. Combination Analysis of Matrix-Isolation Spectroscopy and DFT CalculationVolume 211. Role of Quantum Chemical Calculations in Elucidating Chemical Bond Orientation in Surface Spectroscopy12. Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen-Bonded Crystals13. Quantum mechanical simulation of NIR spectra. Applications in physical and analytical chemistry14. The Effect of Low Frequency Vibrations15. Intra- and Intermolecular Vibrations of Organic Semiconductors and their Role in Charge Transport16. Effects of Non-Covalent Interaction on Molecular Individuality in Molecular Crystals THz Spectroscopy and Solid-State Density Functional Theory17. Calculation of Vibrational Resonance Raman Spectra of Molecules using Quantum Chemistry Methods18. Density Functional Theoretical Study on Surface-Enhanced Raman Spectroscopy of CH2/NH2 Wagging Modes in p-p Conjugated Molecules on Noble Metal Surfaces19. Modeling Plasmonic Optical Properties Using Semiempirical Electronic Structure Calculations
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.