Publicaties
Probing acid-base sites in vanadium redox zeolites by DFT calculation and FTIR investigation Vrije Universiteit Brussel
Valence Photoemission Spectra of Aqueous Fe(2+/3+) and [Fe(CN)6](4-/3-) and Their Interpretation by DFT Calculations. Vrije Universiteit Brussel
Investigation of Carbonate Substitution in Hydroxyapatite by Combining Solid-state NMR and DFT Calculations Vrije Universiteit Brussel
Biological apatites (main constituent of natural bones) correspond to non-stoichiometric hydroxyapatite HAp, presenting a large variety of ions as substituents (CO32−, F−, SiO44−, Mg2+, Na+…). The precise location and configuration of ionic substitutes in the HAp matrix are generally difficult to identify and characterize. This contribution details the structural characterization based on NMR data of a particular case of hydroxyapatite ...
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters Universiteit Gent
Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid Universiteit Antwerpen
Spectroscopic characterization of 8-hydroxy-5-nitroquinoline and 5-chloro-8-hydroxy quinoline and investigation of its reactive properties by DFT calculations and molecular dynamics simulations Universiteit Antwerpen
Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations Universiteit Antwerpen
Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl)acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT calculations Universiteit Antwerpen
Investigation of electronic and photocatalytic properties of AgTi2(PO4)3 NASICON-type phosphate: Combining experimental data and DFT calculations Vrije Universiteit Brussel
Ag-based semiconductors have attracted significant attention as promising visible-light photocatalysts for environmental purification. In this study, electronic and photocatalytic properties of AgTi2(PO4)3 NASICON-type phosphate, have been addressed in detail, combining experimental results and theoretical calculations. The as-prepared sample was characterized for its morphological, structural and optical properties by various techniques. The ...