- FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate2009 | Central Library of Charles University
- Raman spectroscopic study of the Chromobacterium violaceum pigment violacein using multiwavelength excitation and DFT calculations2015 | Faculty of Science
- 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
- The pink pigment prodigiosin: Vibrational spectroscopy and DFT calculations2016 | Faculty of Science
- FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate2009 | Faculty of Pharmacy in Hradec Králové
- Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations2017 | Faculty of Science, Central Library of Charles University
- Chemical Identification of Single Atoms in Heterogeneous III-IV Chains on Si(100) Surface by Means of nc-AFM and DFT Calculations2012 | 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
- FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate2009 | Faculty of Pharmacy in Hradec Králové
- Examination of small molecule losses in 5-methylpyranopelargonidin MS/MS CID spectra by DFT calculations2014 | Faculty of Science
- Comparison of SERRS and RRS excitation profiles of [Fe(tpy)2]2 (tpy = 2,2':6',2''-terpyridine) supported by DFT calculations: effect of the electrostatic bonding to chloride-modified Ag nanoparticles on its vibrational and electronic structure2014 | Faculty of Science, Faculty of Mathematics and Physics
- 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
- The ADOR synthesis of new zeolites: In silico investigation2015 | Faculty of Science, Central Library of Charles University
- Vibrational spectroscopies, NMR, UV absorption and molecular modeling by DFT calculations to elucidate RNA structures1999 | Faculty of Mathematics and Physics
- FT-IR and FT-Raman characterization and investigation of reactive properties of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide by molecular dynamics simulations and DFT calculations2017 | Faculty of Pharmacy in Hradec Králové
- A Switchable Intramolecular Hydrogen Bond in Polysubstituted 5-Nitrosopyrimidines2013 | Central Library of Charles University
- Synthesis, structural characterisation and bonding in an anionic hexavadate bearing redox-active ferrocenyl groups at the periphery2010 | Faculty of Science
- Local surface structure and structural properties of As-Se nanolayers studied by synchrotron radiation photoelectron spectroscopy and DFT calculations2015 | Faculty of Mathematics and Physics
- Energetics and rearrangements of the isomeric picoline dications2011 | Faculty of Science
- C6-substituted purine derivatives: an experimental and theoretical 1H, 13C and 15N NMR study2012 | 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
- Long-range heteronuclear coupling constants in 2,6-disubstituted purine derivatives2012 | Central Library of Charles University
- Exploring Structural Disorders in Aluminum-Containing Metal-Organic Frameworks: Comparison of Solid-State Al-27 NMR Powder Spectra to DFT Calculations on Bulk Periodic Structures2020 | Faculty of Mathematics and Physics, Central Library of Charles University
- Probing the Formation, Structure, and Reactivity of Zn(II), Ag(I), and Fe(II) Complexes with 2,2':6',2''-Terpyridine on Ag Nanoparticles Surfaces by Time Evolution of SERS Spectra, Factor Analysis, and DFT Calculations2018 | Faculty of Science, Faculty of Mathematics and Physics
- Selective Catalytic Cross-Cyclotrimerization En Route to1,4-Diborylated Benzenes and Their Synthetic Transformations2023 | Faculty of Science
- Protonation sites and fragmentations of para-aminophenol2013 | Faculty of Science
- Selective Activation of Alkanes by Gas-Phase Metal Ions2010 | Faculty of Science
- Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study2011 | Faculty of Mathematics and Physics
- Gas phase H+, H3O+ and NH4+ affinities of oxygen-bearing volatile organic compounds; DFT calculations for soft chemical ionisation mass spectrometry2023 | Faculty of Mathematics and Physics
- Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity2019 | Faculty of Science