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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Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data.Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityThe Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study.Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene.Spectroscopic Characterization of Key Aromatic Molecules: A Route toward The Origin of Life.
P2860
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P2860
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.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@en
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@nl
type
label
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@en
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@nl
prefLabel
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@en
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@nl
P2860
P356
P1476
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@en
P2093
Matteo Piccardo
P2860
P304
P356
10.1002/QUA.24931
P577
2015-06-16T00:00:00Z