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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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Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine

Molecules (Basel, Switzerland), 2019-11, Vol.24 (23), p.4359

2019

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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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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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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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Theoretical and spectroscopic study of hydrogen bond vibrations in imidazole and its deuterated derivative

Chemical physics, 2010-06, Vol.372 (1), p.72-81

2010

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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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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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Theoretical modeling of infrared spectra of benzoic acid and its deuterated derivative

Journal of molecular structure, 2004-08, Vol.700 (1), p.39-48

2004

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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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Molecular modelling of DNA cytosine methylation

Journal of molecular structure, 2024-08, Vol.1310, p.138284, Article 138284

2024

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Theoretical modeling of infrared spectra of aspirin and its deuterated derivative

Chemical physics, 2003-01, Vol.286 (1), p.63-79

2003

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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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Quantum-mechanical study of energies, structures and vibrational spectra of the HF complexed with dimethyl ether

Chemical physics letters, 2019-09, Vol.731, p.136590, Article 136590

2019

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The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak C H⋯O C hydrogen bonds

Chemical physics letters, 2017-06, Vol.678, p.112-118

2017

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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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Proton dynamics in crystalline tropolone studied by Born-Oppenheimer molecular simulations

Chemical physics letters, 2018-09, Vol.707, p.54-60

2018

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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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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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The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak CH⋯OC hydrogen bonds

Chemical physics letters, 2017-06, Vol.678, p.112-118

2017

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Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer

International journal of molecular sciences, 2003-07, Vol.4 (7), p.422-433

2003

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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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Spectroscopic signature for ferroelectric ice

Chemical physics letters, 2014-09, Vol.612, p.162-166

2014

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Car–Parrinello simulation of the vibrational spectra of strong hydrogen bonds with isotopic substitution effects: Application to oxalic acid dihydrate

Chemical physics letters, 2013-02, Vol.558, p.88-92

2013

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

Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine

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

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

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

Theoretical and spectroscopic study of hydrogen bond vibrations in imidazole and its deuterated derivative

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

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

Theoretical modeling of infrared spectra of benzoic acid and its deuterated derivative

Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex

Molecular modelling of DNA cytosine methylation

Theoretical modeling of infrared spectra of aspirin and its deuterated derivative

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

Quantum-mechanical study of energies, structures and vibrational spectra of the HF complexed with dimethyl ether

The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak C H⋯O C hydrogen bonds

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

Proton dynamics in crystalline tropolone studied by Born-Oppenheimer molecular simulations

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

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

The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak CH⋯OC hydrogen bonds

Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer

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

Spectroscopic signature for ferroelectric ice

Car–Parrinello simulation of the vibrational spectra of strong hydrogen bonds with isotopic substitution effects: Application to oxalic acid dihydrate

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

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