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Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives

Molecules (Basel, Switzerland), 2020-08, Vol.25 (17), p.3931

2020

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Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?

Molecules (Basel, Switzerland), 2022-11, Vol.27 (23), p.8230

2022

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On Complex Formation between 5-Fluorouracil and β-Cyclodextrin in Solution and in the Solid State: IR Markers and Detection of Short-Lived Complexes by Diffusion NMR

Molecules (Basel, Switzerland), 2020-12, Vol.25 (23), p.5706

2020

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On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

Molecular physics, 2017-01, Vol.115 (1-2), p.144-160

2017

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Experimental and theoretical characterization of chelidonic acid structure

Structural chemistry, 2022-12, Vol.33 (6), p.2133-2145

2022

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Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit

Journal of molecular modeling, 2016, Vol.22 (1), p.42-42, Article 42

2016

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DFT studies on the structural and vibrational properties of polyenes

Journal of molecular modeling, 2016-05, Vol.22 (5), p.101-101, Article 101

2016

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Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

Journal of molecular modeling, 2011-08, Vol.17 (8), p.2029-2040

2011

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Experimental and theoretical NMR and IR studies of the side-chain orientation effects on the backbone conformation of dehydrophenylalanine residue

Magnetic resonance in chemistry, 2011-06, Vol.49 (6), p.343-349

2011

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Uracil-water interaction revisited - in search of single H-bonded secondary minima

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (6), p.5169-5182

2024

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On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene

Food chemistry, 2022-02, Vol.369, p.130880-130880, Article 130880

2022

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Liposomes as nonspecific nanocarriers for 5-Fluorouracil in the presence of cyclodextrins

Journal of molecular liquids, 2021-12, Vol.343, p.117623, Article 117623

2021

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Anharmonicity modeling in hydrogen bonded solvent dimers

Journal of molecular liquids, 2021-10, Vol.339, p.116735, Article 116735

2021

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DFT study of N-H...O hydrogen bond between model dehydropeptides and water molecule

Molecular physics, 2014-03, Vol.112 (5-6), p.639-644

2014

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Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction

International journal of quantum chemistry, 2021-03, Vol.121 (5), p.n/a

2021

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Spectroscopic characterization of non-covalent CuPc-GO system. Experiment and theory

Materials chemistry and physics, 2019-06, Vol.231, p.301-310

2019

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Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy

Journal of molecular modeling, 2019-10, Vol.25 (10), p.313-12, Article 313

2019

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Local aromaticity mapping in the vicinity of planar and nonplanar molecules

Magnetic resonance in chemistry, 2019-07, Vol.57 (7), p.359-372

2019

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Convergence of nuclear magnetic shieldings and one-bond 1 J( 11 B 1 H) indirect spin-spin coupling constants in small boron molecules

Magnetic resonance in chemistry, 2018-05, Vol.56 (5), p.338-351

2018

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Convergence of nuclear magnetic shieldings and one‐bond 1J(11B1H) indirect spin–spin coupling constants in small boron molecules

Magnetic resonance in chemistry, 2018-05, Vol.56 (5), p.338-351

2018

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1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers

Chemical physics letters, 2015-05, Vol.627, p.1-6

2015

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Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory

Structural chemistry, 2019-10, Vol.30 (5), p.1685-1697

2019

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DFT study of N-H···O hydrogen bond between model dehydropeptides and water molecule

Molecular physics, 2014-03, Vol.112 (5-6), p.639-644

2014

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Modeling red coral (Corallium rubrum) and African snail (Helixia aspersa) shell pigments: Raman spectroscopy versus DFT studies

Journal of Raman spectroscopy, 2016-08, Vol.47 (8), p.908-916

2016

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Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit

Vibrational spectroscopy, 2012-11, Vol.63, p.432-439

2012

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Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives

Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?

On Complex Formation between 5-Fluorouracil and β-Cyclodextrin in Solution and in the Solid State: IR Markers and Detection of Short-Lived Complexes by Diffusion NMR

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

Experimental and theoretical characterization of chelidonic acid structure

Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit

DFT studies on the structural and vibrational properties of polyenes

Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

Experimental and theoretical NMR and IR studies of the side-chain orientation effects on the backbone conformation of dehydrophenylalanine residue

Uracil-water interaction revisited - in search of single H-bonded secondary minima

On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene

Liposomes as nonspecific nanocarriers for 5-Fluorouracil in the presence of cyclodextrins

Anharmonicity modeling in hydrogen bonded solvent dimers

DFT study of N-H...O hydrogen bond between model dehydropeptides and water molecule

Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction

Spectroscopic characterization of non-covalent CuPc-GO system. Experiment and theory

Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy

Local aromaticity mapping in the vicinity of planar and nonplanar molecules

Convergence of nuclear magnetic shieldings and one-bond 1 J( 11 B 1 H) indirect spin-spin coupling constants in small boron molecules

Convergence of nuclear magnetic shieldings and one‐bond 1J(11B1H) indirect spin–spin coupling constants in small boron molecules

1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers

Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory

DFT study of N-H···O hydrogen bond between model dehydropeptides and water molecule

Modeling red coral (Corallium rubrum) and African snail (Helixia aspersa) shell pigments: Raman spectroscopy versus DFT studies

Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit

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