Molecular Spectroscopy: A Quantum Chemistry Approach

Cover
Molecular Spectroscopy:

A Quantum Chemistry Approach
© 2019
Contents to Volume 1
Contents to Volume 2
Preface
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
of the 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 Line Shapes 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 ofMatrix-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 Near-Infrared Spectra:
Applications in Physical and Analytical Chemistry
14 Local Modes of Vibration: 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 Interactions on Molecular and
Polymer Individuality in Crystals Studied by 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–?
ConjugatedMolecules on Noble Metal Surfaces
19 Modeling Plasmonic Optical Properties Using
Semiempirical Electronic Structure Calculations
Index