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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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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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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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Car–Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-nitrobenzamide

The journal of physical chemistry. B, 2012-04, Vol.116 (15), p.4510-4518

2012

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Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2017-10, Vol.185, p.35-44

2017

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Born–Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms

The journal of physical chemistry. B, 2016-04, Vol.120 (16), p.3854-3862

2016

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Infrared Spectroscopy and Born–Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid

The journal of physical chemistry. B, 2017-01, Vol.121 (3), p.479-489

2017

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Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-05, Vol.197, p.194-201

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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Frontiers of Quantum Chemistry

1st ed. 2018 edition., 2017

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Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (32), p.6902-6912

2021

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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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Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-12, Vol.123 (50), p.10757-10763

2019

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The hydrogen bond interaction dynamics in polyvinylphenol: Studied by Born-Oppenheimer molecular dynamics

Chemical physics letters, 2022-10, Vol.805, p.139976, Article 139976

2022

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Theoretical model for a tetrad of hydrogen bonds and its application to interpretation of infrared spectra of salicylic acid

The Journal of chemical physics, 2006-02, Vol.124 (8), p.084306-084306

2006

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Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

The journal of physical chemistry. B, 2015-06, Vol.119 (25), p.7922-7930

2015

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Theoretical Study of Structures, Energies, and Vibrational Spectra of the Imidazole−Imidazolium System

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (39), p.7827-7831

2003

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A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020-08, Vol.237, p.118398, Article 118398

2020

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Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a

2018

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Hydrogen Bonding Effects on the Wavenumbers and Absorption Intensities of the OH Fundamental and the First, Second, and Third Overtones of Phenol and 2,6-Dihalogenated Phenols Studied by Visible/Near-Infrared/Infrared Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (35), p.9845-9853

2011

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Investigation of hydrogen bonds properties in the terephthalic acid crystal, using molecular dynamics method

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-09, Vol.130, p.488-493

2014

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Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

Heliyon, 2021-10, Vol.7 (10), p.e08204-e08204, Article e08204

2021

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Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether

The Journal of chemical physics, 2015-11, Vol.143 (20), p.204302-204302

2015

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Catalytic Sulfation of Betulin with Sulfamic Acid: Experiment and DFT Calculation

International journal of molecular sciences, 2022-01, Vol.23 (3), p.1602

2022

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Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative

The Journal of chemical physics, 2008-04, Vol.128 (16), p.164506-164506-12

2008

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A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols

Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations

Spectroscopic and Computational Study of Acetic Acid and Its Cyclic Dimer in the Near-Infrared Region

Car–Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-nitrobenzamide

Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid

Born–Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms

Infrared Spectroscopy and Born–Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid

Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics

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

Frontiers of Quantum Chemistry

Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex

IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models

Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study

The hydrogen bond interaction dynamics in polyvinylphenol: Studied by Born-Oppenheimer molecular dynamics

Theoretical model for a tetrad of hydrogen bonds and its application to interpretation of infrared spectra of salicylic acid

Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

Theoretical Study of Structures, Energies, and Vibrational Spectra of the Imidazole−Imidazolium System

A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study

Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

Hydrogen Bonding Effects on the Wavenumbers and Absorption Intensities of the OH Fundamental and the First, Second, and Third Overtones of Phenol and 2,6-Dihalogenated Phenols Studied by Visible/Near-Infrared/Infrared Spectroscopy

Investigation of hydrogen bonds properties in the terephthalic acid crystal, using molecular dynamics method

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether

Catalytic Sulfation of Betulin with Sulfamic Acid: Experiment and DFT Calculation

Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative

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