- DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide's adsorption in silver hydrosols at various concentrations2023 | Faculty of Pharmacy in Hradec Králové
- Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation2009 | Faculty of Science, Central Library of Charles University
- Substituent Induced Rearrangement of Dewar Benzene Studied by DFT2010 | Faculty of Science, Central Library of Charles University
- Copper-ceria interaction: A combined photoemission and DFT study2013 | Faculty of Mathematics and Physics
- TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids2023 | Faculty of Pharmacy in Hradec Králové
- Tridentate Schiff base coordinated trigonal bipyramidal / square pyramidal copper(II) complexes: Synthesis, crystal structure, DFT / TD-DFT calculation, catecholase activity and DNA binding2019 | Faculty of Science
- DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative2021 | Faculty of Pharmacy in Hradec Králové
- SERS spectroscopy for the therapeutic N-butyl-2-isonicotinoylhydrazine-1-carboxamide in silver nanocolloids at different concentrations: Experimental and DFT investigations2023 | Faculty of Pharmacy in Hradec Králové
- Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative2023 | Faculty of Pharmacy in Hradec Králové
- SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations2023 | Faculty of Pharmacy in Hradec Králové
- FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate2009 | Central Library of Charles University
- DFT/TD-DFT calculation, photophysical properties, DNA/protein binding and catecholase activity of chelating ligand based trigonal bipyramidal copper(II) complexes2019 | Faculty of Science
- A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems2008 | Faculty of Mathematics and Physics
- Concentration dependent SERS, DFT and molecular docking studies of a ureido derivative with antitubercular properties2021 | Faculty of Pharmacy in Hradec Králové
- Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations2012 | Faculty of Mathematics and Physics
- DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity2021 | Faculty of Pharmacy in Hradec Králové
- Raman spectroscopic study of the Chromobacterium violaceum pigment violacein using multiwavelength excitation and DFT calculations2015 | Faculty of Science
- Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study2018 | Faculty of Science
- Synthesis, molecular structure, electrochemistry and DFT study of a ferrocenyl-substituted 4-quinazolinone and related heterocycles2013 | Faculty of Science
- Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study2013 | Faculty of Mathematics and Physics
- The concentration dependent SERS studies of a bioactive 4-chlorobenzylidene derivative: Experimental and DFT investigations2023 | Faculty of Pharmacy in Hradec Králové
- Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties2021 | Faculty of Pharmacy in Hradec Králové
- Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular docking investigations2023 | Faculty of Pharmacy in Hradec Králové
- Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations2017 | Faculty of Pharmacy in Hradec Králové
- Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme (Article No. 114102)2008 | Faculty of Mathematics and Physics
- FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate2009 | Central Library of Charles University
- Local surface structure and structural properties of As-Se nanolayers studied by synchrotron radiation photoelectron spectroscopy and DFT calculations2015 | Faculty of Mathematics and Physics
- Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations2024 | Faculty of Pharmacy in Hradec Králové
- Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study2013 | Faculty of Mathematics and Physics
- Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach2013 | Faculty of Science