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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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- 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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- 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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- 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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- 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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- Structural and Biofunctional Insights into the Cyclo(Pro-Pro-Phe-Phe-) Scaffold from Experimental and In Silico Studies: Melanoma and Beyond / aut. Joanna Bojarska, Martin Breza, Milan Remko, Malgorzata Czyz, Anna Gajos-Michniewicz, Michal Zimecki, Krzysztof Kaczmarek, Izabela D Madura, Jakub M Wojciechowski, Wojciech M Wolf
Bojarska Joanna Breza Martin ; 045210 Remko Milan Czyz Malgorzata Gajos-Michniewicz Anna Zimecki Michal Kaczmarek Krzysztof Madura Izabela D. Wojciechowski Jakub M. Wolf Wojciech M.
International Journal of Molecular Sciences . Vol. 23, iss. 13 (2022), s. [1-32], art. no. 7173
short peptides homo amino acids melanoma DFT Hirshfeld surface electrostatic potential energy frameworks
https://www.mdpi.com/1422-0067/23/13/7173
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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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- On the energetics of radical adduct formation of OH center dot with phenol analogs and aniline / aut. Dagmar Štellerová, Vladimír Lukeš
Štellerová Dagmar ; 045280 Lukeš Vladimír ; 045280
Acta Chimica Slovaca . Vol. 15, iss. 1 (2022), s. 12-17
Bond dissociation enthalpy DFT hydroxyl radical thermodynamics
https://sciendo.com/article/10.2478/acs-2022-0002
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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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