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Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (9), p.1950-1961
2017
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NIR Spectra Simulations by Anharmonic DFT-Saturated and Unsaturated Long-Chain Fatty Acids
The journal of physical chemistry. B, 2018-07, Vol.122 (27), p.6931-6944
2018
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Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (18), p.3437-3451
2017
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A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols
Physical chemistry chemical physics : PCCP, 2016, Vol.18 (19), p.13666-13682
2016
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Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (41), p.7925-7936
2017
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IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models
The journal of physical chemistry. B, 2019-11, Vol.123 (47), p.10001-10013
2019
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Spectroscopic and Computational Study of Acetic Acid and Its Cyclic Dimer in the Near-Infrared Region
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-08, Vol.120 (31), p.6170-6183
2016
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Influence of Non-fundamental Modes on Mid-infrared Spectra: Anharmonic DFT Study of Aliphatic Ethers
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (7), p.1412-1424
2017
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Computational and quantum chemical study on high-frequency dielectric function of tert-butylmethyl ether in mid-infrared and near-infrared regions
Journal of molecular liquids, 2016-12, Vol.224, p.1189-1198
2016
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Electronic Spectra of Graphene in Far- and Deep-Ultraviolet Region: Attenuated Total Reflection Spectroscopy and Quantum Chemical Calculation Study
Journal of physical chemistry. C, 2018-12, Vol.122 (50), p.28998-29008
2018
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NIR spectra simulation of thymol for better understanding of the spectra forming factors, phase and concentration effects and PLS regression features
Journal of molecular liquids, 2018-10, Vol.268, p.895-902
2018
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Rydberg transitions as a probe for structural changes and phase transition at polymer surfaces: an ATR-FUV-DUV and quantum chemical study of poly(3-hydroxybutyrate) and its nanocomposite with graphene
Physical chemistry chemical physics : PCCP, 2018, Vol.20 (13), p.8859-8873
2018
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Effect of conformational isomerism on NIR spectra of ethanol isotopologues. Spectroscopic and anharmonic DFT study
Journal of molecular liquids, 2020-07, Vol.310, p.113271, Article 113271
2020
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Quantum Mechanical Simulation of Near‐Infrared Spectra: Applications in Physical and Analytical Chemistry
Molecular Spectroscopy, 2019
2019
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