Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

Lignende værker

• A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects
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• Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism and Raman Optical Activity
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• Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
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• New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical and environmental effects on chiroptical spectra
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• Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems
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  Udgivet: (2015)