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- Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride / aut. Michal Novotný, Matúš Dubecký, František Karlický
Novotný Michal Dubecký Matúš Karlický František
Journal of Computational Chemistry . Vol. 45, iss. 2 (2024), s. 115-121
DFT exfoliation energy h-BN Quantum Monte Carlo van der Waals
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article
- Interaction of Redox-Active Copper(II) with Catecholamines: A Combined Spectroscopic and Theoretical Study / aut. Miriama Šimunková, Zuzana Barbieriková, Milan Mazúr, Marián Valko, Suliman Y Alomar, Saleh H Alwasel, Michal Malček
Šimunková Miriama ; 045210 Barbieriková Zuzana ; 045210 Mazúr Milan ; 045210 Valko Marián ; 045210 Alomar Suliman Y. Alwasel Saleh H. Malček Michal ; 045210
Inorganics . Vol. 11, iss. 5 (2023), s. [1-19], art. no. 208
catecholamines Copper(II) Neurotransmitters radical-scavenging activity EPR spectroscopy spin-trapping DFT
https://www.mdpi.com/2304-6740/11/5/208
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- A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N',N'-Tetrasubstituted p-Phenylenediamine Radical Cations / aut. Ronan Gleeson, Cecilie Lindholm Andersen, Peter Rapta, Peter Machata, Jorn B Christensen, Ole Hammerich, Stephan P. A Sauer
Gleeson Ronan Andersen Cecilie Lindholm Rapta Peter ; 045210 Machata Peter Christensen Jorn B. Hammerich Ole Sauer Stephan P. A.
International Journal of Molecular Sciences . Vol. 24, iss. 4 (2023), s. [1-17], art. no. 3447
ESR organic radicals DFT J-augmented basis sets
https://www.mdpi.com/1422-0067/24/4/3447
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- Degradation Mechanisms of 4,7-Dihydroxycoumarin Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Study / aut. Ziko B Milanovic, Dušan Dimic, Erik Klein, Monika Biela, Vladimír Lukeš, Milan Zizic, Edina H Avdovic, Drago Bešlo, Radiša Vojinovic, Jasmina M Markovic Dimitric, Zoran S Markovic
Milanovic Ziko B. Dimic Dušan Klein Erik ; 045210 Biela Monika ; 045210 Lukeš Vladimír ; 045280 Zizic Milan Avdovic Edina H. Bešlo Drago Vojinovic Radiša Markovic Dimitric Jasmina M. Markovic Zoran S.
International Journal of Environmental Research and Public Health . Vol. 20, iss. 3 (2023), s. [1-20], art. no. 2046
4,7-dihydroxycoumarin DFT EPR AOPs Radical scavenging hydroxyl radical QM−ORSA
https://www.mdpi.com/1660-4601/20/3/2046
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- First-principles modelling of organic-inorganic perovskites for photovoltaic applications / aut. Kamil Tokár
Tokár Kamil ; 067000
Applied Natural Sciences 2023 (ANS 2023) : . S. 25
hybrid metal halides perovskite structures photovoltaic electronic bands DFT
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- Microstructure evolution of iron precipitates in (Fe, He)-irradiated 6H-SiC: A combined TEM and multiscale modeling / aut. N Daghbouj, A. T AlMotasem, J Veselý, B. S Li, H.S Sen, M Karlík, J Lorinčík, F. F Ge, L Zhang, Vladimír Kršjak, O Laguta, M Callisti, T Polcar
Daghbouj N. AlMotasem A. T. Veselý J. Li B. S. Sen H.S. Karlík M. Lorinčík J. Ge F. F. Zhang L. Kršjak Vladimír ; 036000 Laguta O. Callisti M. Polcar T.
Journal of Nuclear Materials . Vol. 584, (2023), Art. no. 154543 [12] s.
6H-SiC irradiation ACOM-TEM precipitates DFT MMC/MD
https://www.sciencedirect.com/science/article/pii/S0022311523003100
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- Novel adamantane substituted polythiophenes as competitors to Poly (3-Hexylthiophene) / aut. Jan Jančík, Jan Pospíšil, Matouš Kratochvíl, Jan Truksa, Davide Almatura, Cinzia Gianni, Martin Weiter, Davide Blasi, Vladimír Lukeš, Erik Glowacki, Jozef Krajčovič, Jozef Krajčovič
Jančík Jan Pospíšil Jan Kratochvíl Matouš Truksa Jan Almatura Davide Gianni Cinzia Weiter Martin Blasi Davide Lukeš Vladimír ; 045280 Glowacki Erik Krajčovič Jozef
Polymer : . Vol. 258, (2022), s. [1-12], art. no. 125274
materials research Side substituents DFT Optical spectra Charge -carrier mobilities GIWAXS Solution-processable polythiophenes
https://www.sciencedirect.com/science/article/pii/S0032386122007625
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- Mactanamide and lariciresinol as radical scavengers and Fe2+ ion chelators – A DFT study / aut. Ana Amic, Denisa Mastiľak Cagardová
Amic Ana Mastiľak Cagardová Denisa ; 045280
Phytochemistry : . Vol. 204, (2022), s. [1-9], art. no. 113442
Mactanamide Lariciresinol Radical scavenging Iron chelating DFT kinetics tunneling
https://www.sciencedirect.com/science/article/abs/pii/S0031942222003582
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- Tailoring the hydrogen storage performance of the Cr-, Mn-, and Fe-doped circumcoronenes by the presence of N and B co-dopants: Computational study / aut. Michal Malček, Kristína Čermáková, Peter Rapta, Marián Gall, Lukáš Bučinský
Malček Michal ; 045210 Čermáková Kristína ; 040000 Rapta Peter ; 045210 Gall Marián ; 047270 Bučinský Lukáš ; 045280
International Journal of Hydrogen Energy . Vol. 47, iss. 81 (2022), s. 34570-34582
DFT Graphene quantum dots hydrogen storage Redox changes transition metals
https://www.sciencedirect.com/science/article/pii/S036031992203467X?via%3Dihub
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- Cu(II) complexes of flavonoids in solution: Impact of the Cu(II) ion on the antioxidant and DNA-intercalating properties / aut. Miriama Šimunková, Monika Biela, Marek Štekláč, Andrej Hlinčík, Erik Klein, Michal Malček
Šimunková Miriama ; 045210 Biela Monika ; 045210 Štekláč Marek ; 045210 Hlinčík Andrej ; 040000 Klein Erik ; 045210 Malček Michal ; 045210
Journal of Molecular Liquids . Vol. 359, (2022), s. [1-12], art. no. 119230
antioxidant Copper DFT DNA-intercalation flavonoids Molecular Docking
https://www.sciencedirect.com/science/article/abs/pii/S0167732222007681
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