Search Results - "Rokob, Tibor András"

Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric Field? by Rokob, Tibor András, Bakó, Imre, Stirling, András, Hamza, Andrea, Pápai, Imre

“…Two alternative qualitative reactivity models have recently been proposed to interpret the facile heterolytic cleavage of H2 by frustrated Lewis pairs (FLPs)…”
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Rationalizing the Reactivity of Frustrated Lewis Pairs: Thermodynamics of H2 Activation and the Role of Acid−Base Properties by Rokob, Tibor András, Hamza, Andrea, Pápai, Imre

“…The acid−base strengths of recently reported frustrated Lewis pairs and their relation with the thermodynamic feasibility of heterolytic hydrogen splitting…”
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Expanding the Scope of Metal-Free Catalytic Hydrogenation through Frustrated Lewis Pair Design by Erős, Gábor, Mehdi, Hasan, Pápai, Imre, Rokob, Tibor András, Király, Péter, Tárkányi, Gábor, Soós, Tibor

“…No metal causes frustration: Based on a conceptual framework, novel frustrated Lewis acid–base catalyst systems with orthogonal reactivity have been developed…”
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On the Mechanism of B(C6F5)3-Catalyzed Direct Hydrogenation of Imines: Inherent and Thermally Induced Frustration by Rokob, Tibor András, Hamza, Andrea, Stirling, András, Pápai, Imre

“…The reaction mechanism for the transition metal free direct hydrogenation of bulky imines catalyzed by the Lewis acid B(C6F5)3 is investigated in detail by…”
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Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations by Chalupský, Jakub, Rokob, Tibor András, Kurashige, Yuki, Yanai, Takeshi, Solomon, Edward I, Rulíšek, Lubomír, Srnec, Martin

“…The results of density matrix renormalization group complete active space self-consistent field (DMRG-CASSCF) and second-order perturbation theory…”
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Mechanism of hydrogen activation by frustrated Lewis pairs: A molecular orbital approach by Hamza, Andrea, Stirling, András, András Rokob, Tibor, Pápai, Imre

“…A detailed molecular orbital treatment of the heterolytic hydrogen splitting by bulky Lewis acid‐base pairs is presented. The frontier molecular orbitals of…”
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Optimal Collision Energies and Bioinformatics Tools for Efficient Bottom-up Sequence Validation of Monoclonal Antibodies by Révész, Ágnes, Rokob, Tibor András, Jeanne Dit Fouque, Dany, Hüse, Dániel, Háda, Viktor, Turiák, Lilla, Memboeuf, Antony, Vékey, Károly, Drahos, László

“…Rigorous validation of amino acid sequence is fundamental in the characterization of original and biosimilar protein biopharmaceuticals. Widely accepted…”
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Selection of Collision Energies in Proteomics Mass Spectrometry Experiments for Best Peptide Identification: Study of Mascot Score Energy Dependence Reveals Double Optimum by Révész, Ágnes, Rokob, Tibor András, Jeanne Dit Fouque, Dany, Turiák, Lilla, Memboeuf, Antony, Vékey, Károly, Drahos, László

“…Collision energy is a key parameter determining the information content of beam-type collision induced dissociation tandem mass spectrometry (MS/MS) spectra,…”
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Computing Reliable Energetics for Conjugate Addition Reactions by Rokob, Tibor András, Hamza, Andrea, Pápai, Imre

“…The performance of various density functionals along with second-order perturbation treatments has been tested for a set of conjugate addition reactions…”
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Transformation of Zwitterionic Pyridine Derivatives to a Spiro-Fused Ring System: Azoniabenzo[de]fluorine. Synthesis and Mechanistic Rationalization by Palkó, Roberta, Egyed, Orsolya, Rokob, Tibor András, Bombicz, Petra, Riedl, Zsuzsanna, Hajós, György

“…Reaction of aryl- and benzyl­sulfano­pyridinium amidates bearing a methyl group in position 6 with 2 equiv of diphenylketene afforded a spiro-fused ring…”
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Rearrangements of N-Heterocyclic Carbenes of Pyrazole to 4-Aminoquinolines and Benzoquinolines by Dreger, Andrij, Cisneros Camuña, Rafael, Münster, Niels, Rokob, Tibor András, Pápai, Imre, Schmidt, Andreas

“…1‐Phenyl‐substituted pyrazolium salts, formed by quaternization of pyrazoles with benzyl halides or long‐chain alkyl halides, deprotonate to pyrazol‐3‐ylidenes…”
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On the Mechanism of the Copper-Mediated C–S Bond Formation in the Intramolecular Disproportionation of Imine Disulfides by Rokob, Tibor András, Rulíšek, Lubomír, Šrogl, Jiří, Révész, Ágnes, Zins, Emilie L, Schröder, Detlef

“…The mechanism of the copper-mediated disproportionation of aromatic imine disulfides to benzothiazoles in the gas phase is investigated by experimental and…”
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Rearrangement of Aryl- and Benzylthiopyridinium Imides with Participation of a Methyl Substituent by Palkó, Roberta, Egyed, Orsolya, Riedl, Zsuzsanna, Rokob, Tibor András, Hajós, György

“…6-Methyl substituted 2-aryl- and 2-benzylthiopyridinium N-imides reacted with an excess of isocyanates to give N,N-disubstituted…”
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Turning Frustration into Bond Activation: A Theoretical Mechanistic Study on Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs by Rokob, Tibor András, Hamza, Andrea, Stirling, András, Soós, Tibor, Pápai, Imre

“…Just before splitting: A mechanistic model has been proposed for H2 activation by sterically demanding phosphine–borane Lewis pairs. There is theoretical…”
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Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus communis Soluble Δ9 Desaturase by Srnec, Martin, Rokob, Tibor András, Schwartz, Jennifer K, Kwak, Yeonju, Rulíšek, Lubomír, Solomon, Edward I

“…Large-scale quantum and molecular mechanical methods (QM/MM) and QM calculations were carried out on the soluble Δ9 desaturase (Δ9D) to investigate various…”
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Pathways for Arene Oxidation in Non-Heme Diiron Enzymes: Lessons from Computational Studies on Benzoyl Coenzyme A Epoxidase by Rokob, Tibor András

“…Oxygenation of aromatic rings using O2 is catalyzed by several non-heme carboxylate-bridged diiron enzymes. In order to provide a general mechanistic…”
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A New Cyclization to Fused Pyrazoles Tunable for Pericyclic or Pseudopericyclic Route: An Experimental and Theoretical Study by Filák, László, Rokob, Tibor András, Vaskó, Gyöngyvér Ágnes, Egyed, Orsolya, Gömöry, Ágnes, Riedl, Zsuzsanna, Hajós, György

“…2-Pyrazinyl (2) and 3-pyridazinylketone arylhydrazones (6) and their benzologues undergo a ring closure reaction to yield pyrazolo[3,4-b]pyrazines (4) and…”
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Synthesis and Transformations of Novel Benzo[c]furans by Hajós, György, Riedl, Zsuzsanna, Sólyom, Sándor, Pallagi, István, András Rokob, Tibor, Egyed, Orsolya, Palkó, Roberta

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Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors by Barinka, Cyril, Novakova, Zora, Hin, Niyada, Bím, Daniel, Ferraris, Dana V., Duvall, Bridget, Kabarriti, Gabriel, Tsukamoto, Reiji, Budesinsky, Milos, Motlova, Lucia, Rojas, Camilo, Slusher, Barbara S., Rokob, Tibor András, Rulíšek, Lubomír, Tsukamoto, Takashi

“…[Display omitted] A series of carbamate-based inhibitors of glutamate carboxypeptidase II (GCPII) were designed and synthesized using ZJ-43,…”
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Mono- and binuclear non-heme iron chemistry from a theoretical perspective by Rokob, Tibor András, Chalupský, Jakub, Bím, Daniel, Andrikopoulos, Prokopis C., Srnec, Martin, Rulíšek, Lubomír

“…In this minireview, we provide an account of the current state-of-the-art developments in the area of mono- and binuclear non-heme enzymes (NHFe and NHFe 2 )…”
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