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Exploring enzyme inhibition and comprehensive mechanisms of antioxidant/prooxidative activity of natural furanocoumarin derivatives: A comparative kinetic DFT study
Discovery of in silico pharmacokinetic characteristics, drug-likeness, computational and experimental pKa values of selected unnatural fatty acid derivatives
Dopamine Photochemical Behaviour under UV Irradiation
Alexandra Falamaş, Anca Petran, Alexandru-Milentie Hada and Attila Bende International Journal of Molecular Sciences 23(10) 5483 (2022) https://doi.org/10.3390/ijms23105483
Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models
Interplay between Ionization and Tautomerism in Bioactive β-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives
Antonio Viayna, Salvatore G. Antermite, Modesto de Candia, Cosimo D. Altomare and F. Javier Luque The Journal of Physical Chemistry B 124(1) 28 (2020) https://doi.org/10.1021/acs.jpcb.9b08904
Photophysicochemical characterization of mycosporine-like amino acids in micellar solutions
D.E. Orallo, S. G. Bertolotti and M.S. Churio Photochemical & Photobiological Sciences 16(7) 1117 (2017) https://doi.org/10.1039/c7pp00051k
Photophysicochemical characterization of mycosporine-like amino acids in micellar solutions
D.E. Orallo, S. G. Bertolotti and M.S. Churio Photochemical & Photobiological Sciences 16(7) 1117 (2017) https://doi.org/10.1039/C7PP00051K
Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools
Development of a thermodynamic model of aqueous solution suited for foods and biological media. Part A: Prediction of activity coefficients in aqueous mixtures containing electrolytes
Oumar Toure, Fabrice Audonnet, André Lebert and Claude-Gilles Dussap The Canadian Journal of Chemical Engineering 93(2) 443 (2015) https://doi.org/10.1002/cjce.22075
Development of a thermodynamic model of aqueous solution suited for foods and biological media. Part B: Prediction of standard formation properties
Oumar Toure, Fabrice Audonnet, André Lebert and Claude‐Gilles Dussap The Canadian Journal of Chemical Engineering 93(2) 465 (2015) https://doi.org/10.1002/cjce.22082
COSMO-RS-PDHS: A new predictive model for aqueous electrolytes solutions
Oumar Toure, Fabrice Audonnet, André Lebert and Claude-Gilles Dussap Chemical Engineering Research and Design 92(12) 2873 (2014) https://doi.org/10.1016/j.cherd.2014.06.020