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.

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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http://www.wikidata.org/entity/Q42123413
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

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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http://www.wikidata.org/entity/Q42123413
description
2015 nî lūn-bûn
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2015年の論文
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2015年論文
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2015年論文
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2015年論文
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2015年論文
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2015年論文
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2015年论文
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2015年论文
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2015年论文
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name
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
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Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
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type
label
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
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Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
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prefLabel
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
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Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P921
P932
P356
P1433
P1476
Generalized Vibrational Pertur ...... um-to-Large Molecular Systems.
@en
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P921
P932