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Data in Brief|November 14, 2025
Dataset of optimized structures of reduced graphene-oxide with metal ions: Role of oxygen functional groups in metal ion adsorptionMichal MalčekJournal of Molecular Modeling|August 18, 2015
Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effectsMichal Malček, Lukáš Bučinský, Marián Valko, et al.Journal of Magnetic Resonance (San Diego, Calif. : 1997)|January 11, 2021
In situ simultaneous electrochemical ESR study of radicals generated from 2,2-dinitroethene-1,1-diamine (FOX-7). Intramolecular chemical exchange resulting in an alternation line-width effectLudmila Šimková, Jiří Klíma, Karol Lušpai, et al.ACS Omega|October 27, 2025
Cr(I)-Cr(I) Terphenyl Bridged Complexes: A Broken-Symmetry DFT and Multideterminant CASSCF/NEVPT2 HandshakeAndrej Hlinčík, Michal Malček, Karol Lušpai, et al.Physical Chemistry Chemical Physics : PCCP|June 1, 2018
Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM studyMichal Malček, Lukáš Bučinský, Filipe Teixeira, et al.Journal of Computational Chemistry|December 6, 2019
Coordination bonding in dicopper and dichromium tetrakis(μ-acetato)-diaqua complexes: Nature, strength, length, and topologyMichal Malček, Barbora Vénosová, Ingrid Puškárová, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 10, 2025
Exploring Novel Interfacial Charge Transfer Complexes Between TiO2 and Flavonoids: Theoretical StudyDušan N Sredojević, Miriama Malček Šimunková, Đorđe Trpkov, et al.Journal of Molecular Modeling|October 1, 2016
Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solventMichal Malček, Lukáš Bučinský, Zuzana Barbieriková, et al.Journal of Inorganic Biochemistry|December 13, 2024
Antioxidant effect, DNA-binding, and transport of the flavonoid acacetin influenced by the presence of redox-active Cu(II) ion: Spectroscopic and in silico studyMarek Štekláč, Michal Malček, Peter Gajdoš, et al.Inorganic Chemistry|March 26, 2019
High-Frequency and -Field EPR (HFEPR) Investigation of a Pseudotetrahedral CrIV Siloxide Complex and Computational Studies of Related CrIVL4 SystemsLukas Bucinsky, Martin Breza, Michal Malček, et al.Pageof 2