Molecular Spectroscopy, 2 Volume Set

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.

• Preface xiii1 Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer 1Vincenzo Barone and Cristina Puzzarini2 Excited State Dynamics in NTChem 43Takehiro Yonehara, Noriyuki Minezawa, and Takahito Nakajima3 Quantum Chemistry for Studying Electronic Spectroscopy and Dynamics of Complex Molecular Systems 79Hyun Woo Kim, Kyungmin Kim, Soo Wan Park, and Young Min Rhee4 Theoretical and Experimental Molecular Spectroscopy of the Far-Ultraviolet Region 119Masahiro Ehara and Yusuke Morisawa5 Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials 147Kiyoshi Yagi, Hiroki Otaki, Pai-Chi Li, Bo Thomsen, and Yuji Sugita6 Chiral Recognition by Molecular Spectroscopy 171Magdalena Pecul and Joanna Sadlej7 Quantum Approach of IR Line Shapes of Carboxylic Acids Using the Linear Response Theory 199Paul Blaise, Olivier Henri-Rousseau, and Adina Velcescu8 Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds 215Poul Erik Hansen, Aneta Jezierska, Jarosław J. Panek, and Jens Spanget-Larsen 9 Spectral Simulation for Flexible Molecules in Solution with Quantum Chemical Calculations 253Yukiteru Katsumoto10 Combination Analysis of Matrix-Isolation Spectroscopy and DFT Calculation 279Nobuyuki AkaiContents to Volume 211 Role of Quantum Chemical Calculations in Elucidating Chemical Bond Orientation in Surface Spectroscopy 303Dennis K. Hore12 Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen-Bonded Crystals 327Mateusz Z. Brela, Marek Boczar, Łukasz Boda, and Marek Janusz Wójcik13 Quantum Mechanical Simulation of Near-Infrared Spectra: Applications in Physical and Analytical Chemistry 353Krzysztof B. Be´c, Justyna Grabska, Christian W. Huck, and Yukihiro Ozaki14 Local Modes of Vibration: The Effect of Low-Frequency Vibrations 389Emil Vogt, Anne S. Hansen, and Henrik G. Kjaergaard15 Intra- and Intermolecular Vibrations of Organic Semiconductors and Their Role in Charge Transport 425Andrey Yu. Sosorev, Ivan Yu. Chernyshov, Dmitry Yu. Paraschuk, and Mikhail V. Vener16 Effects of Non-covalent Interactions on Molecular and Polymer Individuality in Crystals Studied by THz Spectroscopy and Solid-State Density Functional Theory 459Feng Zhang, Keisuke Tominaga, Michitoshi Hayashi, and Takashi Nishino17 Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods 497Julien Guthmuller18 Density Functional Theoretical Study on Surface-Enhanced Raman Spectroscopy of CH2/NH2 Wagging Modes in p–𝛑 Conjugated Molecules on Noble Metal Surfaces 537De-Yin Wu, Yan-Li Chen, Yuan-Fei Wu, and Zhong-Qun Tian19 Modeling Plasmonic Optical Properties Using Semiempirical Electronic Structure Calculations 575Chelsea M. Mueller, Rebecca L.M. Gieseking, and George C. SchatzIndex 597