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The molecular basis of working mechanism of natural polyphenolic antioxidants

Food chemistry, 2011-03, Vol.125 (2), p.288-306

2011

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How Lanthanide Ions Affect the Addition–Elimination Step of Methanol Dehydrogenases

Chemistry : a European journal, 2020-09, Vol.26 (49), p.11334-11339

2020

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The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

Angewandte Chemie International Edition, 2019-03, Vol.58 (12), p.3976-3980

International ed. in English, 2019

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The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

International journal of molecular sciences, 2021-09, Vol.22 (18), p.9792

2021

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Spin–Orbit Charge‐Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents

Chemistry : a European journal, 2020-01, Vol.26 (5), p.1091-1102

2020

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Hydrogen Release from Dialkylamine-Boranes Promoted by Mg and Ca Complexes: A DFT Analysis of the Reaction Mechanism

Chemistry : a European journal, 2014-05, Vol.20 (20), p.5967-5976

2014

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Antioxidant Activity of trans-Resveratrol toward Hydroxyl and Hydroperoxyl Radicals: A Quantum Chemical and Computational Kinetics Study

Journal of organic chemistry, 2012-04, Vol.77 (8), p.3868-3877

2012

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Spin–Orbit Charge Recombination Intersystem Crossing in Phenothiazine–Anthracene Compact Dyads: Effect of Molecular Conformation on Electronic Coupling, Electronic Transitions, and Electron Spin Polarizations of the Triplet States

Journal of physical chemistry. C, 2018-12, Vol.122 (49), p.27850-27865

2018

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Iron Chelation by the Powerful Antioxidant Flavonoid Quercetin

Journal of agricultural and food chemistry, 2006-08, Vol.54 (17), p.6343-6351

2006

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Catalytic Mechanism of the Arylsulfatase Promiscuous Enzyme from Pseudomonas Aeruginosa

Chemistry : a European journal, 2013-02, Vol.19 (6), p.2185-2192

2013

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Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (22), p.4916-4922

2004

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Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy

Molecules (Basel, Switzerland), 2017-06, Vol.22 (7), p.1093

2017

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On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study

International journal of molecular sciences, 2020-06, Vol.21 (12), p.4551

2020

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Sulphur- and Selenium-for-Oxygen Replacement as a Strategy to Obtain Dual Type I/Type II Photosensitizers for Photodynamic Therapy

Molecules (Basel, Switzerland), 2023-04, Vol.28 (7), p.3153

2023

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Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin

Frontiers in chemistry, 2023-01, Vol.11, p.1122880-1122880

2023

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The Effects of the Metal Ion Substitution into the Active Site of Metalloenzymes: A Theoretical Insight on Some Selected Cases

Catalysts, 2020-09, Vol.10 (9), p.1038

2020

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Detailed Investigation of the OH Radical Quenching by Natural Antioxidant Caffeic Acid Studied by Quantum Mechanical Models

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4218-4233

2011

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The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes

Molecules (Basel, Switzerland), 2021-09, Vol.26 (19), p.5793

2021

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On the Scavenging Ability of Scutellarein against the OOH Radical in Water and Lipid-like Environments: A Theoretical Study

Antioxidants, 2022-01, Vol.11 (2), p.224

2022

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The inactivation of lipid peroxide radical by quercetin. A theoretical insight

Physical chemistry chemical physics : PCCP, 2010-07, Vol.12 (27), p.7662-7670

2010

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On the Inhibitor Effects of Bergamot Juice Flavonoids Binding to the 3-Hydroxy-3-methylglutaryl-CoA Reductase (HMGR) Enzyme

Journal of agricultural and food chemistry, 2010-10, Vol.58 (19), p.10768-10773

2010

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Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

International journal of molecular sciences, 2019-04, Vol.20 (8), p.2002

2019

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Mechanistic Explanation of the Weak Carbonic Anhydrase's Esterase Activity

Molecules (Basel, Switzerland), 2017-06, Vol.22 (6), p.1009

2017

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The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation

Molecules (Basel, Switzerland), 2020-01, Vol.25 (2), p.328

2020

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Effect of Copper on the Mitochondrial Carnitine/Acylcarnitine Carrier Via Interaction with Cys136 and Cys155. Possible Implications in Pathophysiology

Molecules (Basel, Switzerland), 2020-02, Vol.25 (4), p.820

2020

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The molecular basis of working mechanism of natural polyphenolic antioxidants

How Lanthanide Ions Affect the Addition–Elimination Step of Methanol Dehydrogenases

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

Spin–Orbit Charge‐Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents

Hydrogen Release from Dialkylamine-Boranes Promoted by Mg and Ca Complexes: A DFT Analysis of the Reaction Mechanism

Antioxidant Activity of trans-Resveratrol toward Hydroxyl and Hydroperoxyl Radicals: A Quantum Chemical and Computational Kinetics Study

Spin–Orbit Charge Recombination Intersystem Crossing in Phenothiazine–Anthracene Compact Dyads: Effect of Molecular Conformation on Electronic Coupling, Electronic Transitions, and Electron Spin Polarizations of the Triplet States

Iron Chelation by the Powerful Antioxidant Flavonoid Quercetin

Catalytic Mechanism of the Arylsulfatase Promiscuous Enzyme from Pseudomonas Aeruginosa

Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism

Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy

On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study

Sulphur- and Selenium-for-Oxygen Replacement as a Strategy to Obtain Dual Type I/Type II Photosensitizers for Photodynamic Therapy

Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin

The Effects of the Metal Ion Substitution into the Active Site of Metalloenzymes: A Theoretical Insight on Some Selected Cases

Detailed Investigation of the OH Radical Quenching by Natural Antioxidant Caffeic Acid Studied by Quantum Mechanical Models

The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes

On the Scavenging Ability of Scutellarein against the OOH Radical in Water and Lipid-like Environments: A Theoretical Study

The inactivation of lipid peroxide radical by quercetin. A theoretical insight

On the Inhibitor Effects of Bergamot Juice Flavonoids Binding to the 3-Hydroxy-3-methylglutaryl-CoA Reductase (HMGR) Enzyme

Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

Mechanistic Explanation of the Weak Carbonic Anhydrase's Esterase Activity

The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation

Effect of Copper on the Mitochondrial Carnitine/Acylcarnitine Carrier Via Interaction with Cys136 and Cys155. Possible Implications in Pathophysiology

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