Search Results - "Cagardová, Denisa"

DFT Study of the Direct Radical Scavenging Potency of Two Natural Catecholic Compounds by Amić, Ana, Mastiľák Cagardová, Denisa

“…To ascertain quercetin's and rooperol's potency of H-atom donation to CH OO and HOO , thermodynamics, kinetics and tunnelling, three forms of chemical reaction…”
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Mactanamide and lariciresinol as radical scavengers and Fe2+ ion chelators – A DFT study by Amić, Ana, Cagardová, Denisa Mastiľák

“…A DFT based kinetic study of OOH radical scavenging potency of mactanamide (MA) and lariciresinol (LA), two natural polyphenols, indicates their nearly equal…”
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Design of Novel Generations of Planar Sunflower Molecules: Theoretical Comparative Study of Electronic Structure and Charge Transport Characteristics by Cagardová, Denisa, Matúška, Ján, Poliak, Peter, Lukeš, Vladimír

“…A series of novel hetero­[n]­circulenes of the first, second, and the third generation including S and Se heteroatoms for n = 6, 7, 8, and 9 were theoretically…”
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A DFT Study on the Kinetics of HOO•, CH3OO•, and O2•− Scavenging by Quercetin and Flavonoid Catecholic Metabolites by Amić, Ana, Mastiľák Cagardová, Denisa

“…Reaction kinetics have been theoretically examined to ascertain the potency of quercetin (Q) and flavonoid catecholic metabolites 1–5 in the inactivation of…”
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Chelates of 3- and 5-hydroxyflavone: Quantum chemical study by Michalík, Martin, Biela, Monika, Cagardová, Denisa, Lukeš, Vladimír

“…[Display omitted] •Aromaticity changes upon metal ions chelation are analyzed.•Binding energies for selected metal complexes are investigated.•Vertical…”
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Density-functional theoretical study of fluorination effect on the electronic structure and electron drift mobilities of symmetric pentacene derivatives by Lukeš, Vladimír, Cagardová, Denisa, Michalík, Martin, Poliak, Peter

“…[Display omitted] •Systematic B3LYP study of pentacene and its fluorinated derivatives.•Substitution effect on orbital energies and optical transitions is…”
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Theoretical comparative study of promising semiconducting aromatic molecules and their fluorinated counterparts by Cagardová, Denisa, Matúška, Ján, Michalík, Martin, Poliak, Peter, Lukeš, Vladimír

“…[Display omitted] •Systematic B3LYP study of promising organic semiconductors.•Fluorination effect on orbital energies and optical transitions is…”
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Theoretical Study of Radical Inactivation, LOX Inhibition, and Iron Chelation: The Role of Ferulic Acid in Skin Protection against UVA Induced Oxidative Stress by Amić, Ana, Dimitrić Marković, Jasmina M., Marković, Zoran, Milenković, Dejan, Milanović, Žiko, Antonijević, Marko, Mastiľák Cagardová, Denisa, Rodríguez-Guerra Pedregal, Jaime

“…Ferulic acid (FA) is used in skin formulations for protection against the damaging actions of the reactive oxygen species (ROS) produced by UVA radiation…”
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Electronic structure and charge-transport properties of symmetric linear condensed bis-benzothiadiazole derivatives by Cagardová, Denisa, Michalík, Martin, Poliak, Peter, Lukeš, Vladimír

“…The optimal geometries and electronic structures of fifteen symmetric linear condensed bis-benzothiadiazole derivatives were investigated using the density…”
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Spectroscopic behavior of alloxazine-based dyes with extended aromaticity: Theory vs Experiment by Cagardová, Denisa, Truksa, Jan, Michalík, Martin, Richtár, Jan, Weiter, Martin, Krajčovič, Jozef, Lukeš, Vladimír

“…The chemical and electronic structure of parent (iso)alloxazine and their eight aromatic derivatives as possible candidates for dyes usage were systematically…”
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A DFT study of the antioxidant potency of α-tocopherol and its derivatives: PMHC, Trolox, and α-CEHC by Amić, Ana, Mastil'ák Cagardová, Denisa

“…[Display omitted] •Kinetics of fHAT and SET mechanism of HOO• and CH3OO• scavenging by α-tocopherol and its derivatives was theoretically estimated.•M06-2X…”
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Theoretical insight on model linear oligomers and their ring-fused analogs used in organic electronics by Cagardová, Denisa Mastiľák, Matúška, Jan, Michalík, Martin, Lukeš, Vladimír

“…Theoretical systematic study compares chemical and electronic structure of six series of linear aromatic oligomers and their ring-fused analogs with various…”
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A DFT Study on the Kinetics of HOO • , CH 3 OO • , and O 2 •- Scavenging by Quercetin and Flavonoid Catecholic Metabolites by Amić, Ana, Mastiľák Cagardová, Denisa

“…Reaction kinetics have been theoretically examined to ascertain the potency of quercetin ( ) and flavonoid catecholic metabolites - in the inactivation of HOO…”
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A DFT Study on the Kinetics of HOO[sup.•], CH[sub.3]OO[sup.•], and O[sub.2][sup.•−] Scavenging by Quercetin and Flavonoid Catecholic Metabolites by Amić, Ana, Mastiľák Cagardová, Denisa

“…Reaction kinetics have been theoretically examined to ascertain the potency of quercetin (Q) and flavonoid catecholic metabolites 1-5 in the inactivation of…”
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Theoretical and experimental study of model oligothiophenes containing 1-methylene-2-(perfluorophenyl)hydrazine terminal unit by Lukeš, Vladimír, Michalík, Martin, Poliak, Peter, Cagardová, Denisa, Végh, Daniel, Bortňák, Dušan, Fronc, Marek, Kožíšek, Jozef

“…[Display omitted] •The B3LYP study of oligothiophenes terminated by 1-methylene-2-(perfluorophenyl)hydrazine.•The synthetic scheme for the preparation of this…”
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