| Quantum crystallography: Current developments and future perspectives A Genoni, L Bučinský, N Claiser, J Contreras‐García, B Dittrich, ... Chemistry–A European Journal 24 (43), 10881-10905, 2018 | 136 | 2018 |
| Importance of relativistic effects and electron correlation in structure factors and electron density of diphenyl mercury and triphenyl bismuth L Bucinsky, D Jayatilaka, S Grabowsky The Journal of Physical Chemistry A 120 (33), 6650-6669, 2016 | 65 | 2016 |
| Spectroscopic and computational studies of spin states of iron (IV) nitrido and imido complexes L Bucinsky, M Breza, WT Lee, AK Hickey, DA Dickie, I Nieto, JA DeGayner, ... Inorganic chemistry 56 (8), 4751-4768, 2017 | 52 | 2017 |
| X-ray constrained unrestricted Hartree–Fock and Douglas–Kroll–Hess wavefunctions M Hudák, D Jayatilaka, L Perašínová, S Biskupič, J Kožíšek, L Bučinský Acta Crystallographica Section A: Foundations of Crystallography 66 (1), 78-92, 2010 | 50 | 2010 |
| NO Releasing and Anticancer Properties of Octahedral Ruthenium–Nitrosyl Complexes with Equatorial 1H-Indazole Ligands E Orlowska, MV Babak, O Domotor, EA Enyedy, P Rapta, M Zalibera, ... Inorganic Chemistry 57 (17), 10702-10717, 2018 | 41 | 2018 |
| Redox reactions of nickel, copper, and cobalt complexes with “noninnocent” dithiolate ligands: combined in situ spectroelectrochemical and theoretical study P Machata, P Herich, K Luspai, L Bucinsky, S Soralova, M Breza, ... Organometallics 33 (18), 4846-4859, 2014 | 40 | 2014 |
| Copper (II) complexes with new fluoroquinolones: Synthesis, structure, spectroscopic and theoretical study, DNA damage, cytotoxicity and antiviral activity S Dorotíková, J Kožíšková, M Malček, K Jomová, P Herich, K Plevová, ... Journal of Inorganic Biochemistry 150, 160-173, 2015 | 38 | 2015 |
| Charge and spin states in Schiff base metal complexes with a disiloxane unit exhibiting a strong noninnocent ligand character: synthesis, structure, spectroelectrochemistry … M Cazacu, S Shova, A Soroceanu, P Machata, L Bucinsky, M Breza, ... Inorganic Chemistry 54 (12), 5691-5706, 2015 | 31 | 2015 |
| Relativistic effects on metal− metal bonding: comparison of the performance of ECP and scalar DKH description on the picture of metal− metal bonding in Re2Cl82− R Ponec, L Bucinsky, C Gatti Journal of Chemical Theory and Computation 6 (10), 3113-3121, 2010 | 30 | 2010 |
| Ligand Substituent Effects in Manganese Pyridinophane Complexes: Implications for Oxygen-Evolving Catalysis S Xu, L Bucinsky, M Breza, J Krzystek, CH Chen, M Pink, J Telser, ... Inorganic Chemistry 56 (22), 14315-14325, 2017 | 27 | 2017 |
| On relativistic effects in ground state potential curves of Zn2, Cd2, and Hg2 dimers. A CCSD(T) study L Bučinský, S Biskupič, M Ilčin, V Lukeš, V Laurinc Journal of Computational Chemistry 30 (1), 65-74, 2009 | 27 | 2009 |
| Relativistic quantum crystallography of diphenyl-and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement L Bučinský, D Jayatilaka, S Grabowsky Acta Crystallographica Section A: Foundations and Advances 75 (5), 705-717, 2019 | 26 | 2019 |
| Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs S Dorotikova, K Plevová, L Bučinský, M Malček, P Herich, L Kucková, ... The Journal of Physical Chemistry A 118 (40), 9540-9551, 2014 | 25 | 2014 |
| A five-coordinate manganese (III) complex of a salen type ligand with a positive axial anisotropy parameter D S Shova, A Vlad, M Cazacu, J Krzystek, L Bucinsky, M Breza, ... Dalton Transactions 46 (35), 11817-11829, 2017 | 23 | 2017 |
| 3CLpro and PLpro affinity, a docking study to fight COVID19 based on 900 compounds from PubChem and literature. Are there new drugs to be found? M Štekláč, D Zajaček, L Bučinský Journal of molecular structure 1245, 130968, 2021 | 21 | 2021 |
| Nickel (II) complexes with redox noninnocent octaazamacrocycles as catalysts in oxidation reactions A Dobrov, D Darvasiová, M Zalibera, L Bučinský, I Puškárová, P Rapta, ... Inorganic Chemistry 58 (16), 11133-11145, 2019 | 20 | 2019 |
| Impact of Substituent Variation on the Presence of Thermal Spin Crossover in a Series of Mononuclear Iron (III) Schiff Base Complexes with Terminal Pseudohalido Co‐ligands L Pogány, B Brachňaková, J Moncol, J Pavlik, I Nemec, Z Trávníček, ... Chemistry–A European Journal 24 (20), 5191-5203, 2018 | 20 | 2018 |
| Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree–Fock level of theory L Bučinský, M Malček, S Biskupič, D Jayatilaka, GE Büchel, VB Arion Computational and Theoretical Chemistry 1065, 27-41, 2015 | 18 | 2015 |
| On the origin of the hemidirected geometry of tetracoordinated lead (II) compounds M Breza, L Bučinský, S Šoralová, S Biskupič Chemical Physics 368 (1-2), 14-19, 2010 | 17 | 2010 |
| Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points L Bučinský, L Kucková, M Malček, J Kožíšek, S Biskupič, D Jayatilaka, ... Chemical Physics 438, 37-47, 2014 | 16 | 2014 |
