- Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields2019 | Faculty of Science, Central Library of Charles University
- Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes2011 | Faculty of Science, Central Library of Charles University
- Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs2015 | Faculty of Science, Central Library of Charles University
- MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration2013 | Faculty of Science
- Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-562014 | Faculty of Science, Central Library of Charles University
- Mechanism of superexchange interatomic Coulombic decay in rare-gas clusters2019 | Faculty of Mathematics and Physics
- From pi Bonds without sigma Bonds to the Longest Metal-Metal Bond Ever: A Survey on Actinide-Actinide Bonding in Fullerenes2020 | Faculty of Science, Central Library of Charles University
- A quest for ideal electric field-driven MX@C70 endohedral fullerene memristors: which MX fits the best?2023 | Faculty of Science, Central Library of Charles University
- Adsorption of Propane and Propylene on CuBTC Metal-Organic Framework: Combined Theoretical and Experimental Investigation2013 | Faculty of Science, Central Library of Charles University
- Interatomic Coulombic Decay Mediated by Ultrafast Superexchange Energy Transfer2017 | Faculty of Mathematics and Physics
- Fano-ADC(2,2) method for electronic decay rates2020 | Faculty of Mathematics and Physics
- Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems2015 | Faculty of Science
- Lattice energies of molecular solids from the random phase approximation with singles corrections2016 | Faculty of Mathematics and Physics
- CH Stretching Region: Computational Modeling of Vibrational Optical Activity2013 | Faculty of Mathematics and Physics
- Interatomic Coulombic decay widths of helium trimer: Ab initio calculations2015 | Faculty of Mathematics and Physics
- EuNi5InH1.5-x (x=0-1.5): hydrogen induced structural and magnetic transitions2017 | Faculty of Mathematics and Physics
- A comparison of ab initio quantum-mechanical and experimental D-0 binding energies of eleven H-bonded and eleven dispersion-bound complexes2015 | Faculty of Science
- Palladium clusters on graphene support: An ab initio study2016 | Faculty of Science, Central Library of Charles University
- Multiscale Investigation of Oxygen Vacancies in TiO2 Anatase and Their Role in Memristor's Behavior2016 | Faculty of Mathematics and Physics
- Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics2017 | Faculty of Science
- Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics2019 | Faculty of Science, Central Library of Charles University
- Late first-row transition metal complexes of a 17-membered piperazine-based macrocyclic ligand: structures and magnetism2020 | Faculty of Science, Central Library of Charles University
- Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II2022 | Faculty of Science, Central Library of Charles University
- New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin-orbit coupling for the B-11 chemical shifts2006 | Faculty of Science
- Efficient Pathway to Neutralization of Multiply Charged Ions Produced in Auger Processes2013 | Faculty of Mathematics and Physics
- In situ investigations of laser and thermally modified As2S3 nanolayers: Synchrotron radiation photoelectron spectroscopy and density functional theory calculations2015 | Faculty of Mathematics and Physics
- Heavier pnictinidene gold(I) complexes2018 | Faculty of Science, Central Library of Charles University
- Structural, magnetic, redox and theoretical characterization of seven-coordinate first-row transition metal complexes with a macrocyclic ligand containing two benzimidazolyl N-pendant arms2020 | Faculty of Science, Central Library of Charles University
- Efficiency of core-level interatomic Coulombic decay in rare-gas dimers2020 | Faculty of Mathematics and Physics
- Ligand Switching Ion Chemistry: An SIFDT Case Study of the Primary and Secondary Reactions of Protonated Acetic Acid Hydrates with Acetone2021 | Faculty of Mathematics and Physics