T. A. Rokob

发表

Pathways for Arene Oxidation in Non-Heme Diiron Enzymes: Lessons from Computational Studies on Benzoyl Coenzyme A Epoxidase.

T. A. Rokob, 2016, Journal of the American Chemical Society.

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

L. Rulíšek, Martin Srnec, T. A. Rokob, 2012, Dalton transactions.

Hydrogen activation by frustrated lewis pairs: insights from computational studies.

I. Pápai, T. A. Rokob, 2013, Topics in current chemistry.

The solid state structure and reactivity of NbCl(5) x (N,N'-dicyclohexylurea) in solution: evidence for co-ordinated urea dehydration to the relevant carbodiimide.

M. Aresta, A. Dibenedetto, I. Pápai, 2010, Dalton transactions.

Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations.

T. Yanai, E. Solomon, L. Rulíšek, 2014, Journal of the American Chemical Society.

Structural and spectroscopic properties of the peroxodiferric intermediate of Ricinus communis soluble Δ9 desaturase.

Jennifer K. Schwartz, E. Solomon, L. Rulíšek, 2012, Inorganic chemistry.

Selection of Collision Energies in Proteomics Mass Spectrometry Experiments for Best Peptide Identification: Study of Mascot Score Energy Dependence Reveals Double Optimum.

L. Drahos, K. Vékey, Lilla Turiák, 2018, Journal of proteome research.

Remarks on the electrochemical application of optical methods for the determination of stress in electrodes

G. Láng, T. A. Rokob, 2005 .

Comments on "Observation of the surface stress induced in microcantilevers by electrochemical redox processes" by F. Tian, J.H. Pei, D.L. Hedden, G.M. Brown, T. Thundat.

G. Láng, G. Horányi, T. A. Rokob, 2005, Ultramicroscopy.

The brush model of the polymer films—analysis of the impedance spectra of Au,Pt|poly(o-phenylenediamine) electrodes

G. Inzelt, G. Láng, M. Ujvári, 2006 .

In-flight epimerization of a bis-Tröger base.

M. Havlík, D. Schröder, Ágnes Révész, 2011, Angewandte Chemie.

Mono- and binuclear non-heme iron chemistry from a theoretical perspective

P. Andrikopoulos, L. Rulíšek, J. Chalupský, 2016, JBIC Journal of Biological Inorganic Chemistry.

Fragmentation, structure, and energetics of small sodium formate clusters: Evidence for strong influence of entropic effects

L. Drahos, K. Vékey, L. Márk, 2013 .

Expanding the scope of metal-free catalytic hydrogenation through frustrated Lewis pair design.

I. Pápai, T. Soós, P. Kiraly, 2010, Angewandte Chemie.

Synthesis and transformations of novel benzo[C]furans

O. Egyed, T. A. Rokob, Z. Riedl, 2011 .

Rationalizing the reactivity of frustrated Lewis pairs: thermodynamics of H(2) activation and the role of acid-base properties.

Tibor András Rokob, Imre Pápai, I. Pápai, 2009, Journal of the American Chemical Society.

Rearrangements of N-Heterocyclic Carbenes of Pyrazole to 4-Aminoquinolines and Benzoquinolines

I. Pápai, T. A. Rokob, A. Schmidt, 2010 .

A new cyclization to fused pyrazoles tunable for pericyclic or pseudopericyclic route: an experimental and theoretical study.

Á. Gömöry, O. Egyed, T. A. Rokob, 2008, The Journal of organic chemistry.

Rearrangement of aryl- and benzylthiopyridinium imides with participation of a methyl substituent.

O. Egyed, T. A. Rokob, Z. Riedl, 2011, The Journal of organic chemistry.

On the mechanism of B(C6F5)3-catalyzed direct hydrogenation of imines: inherent and thermally induced frustration.

I. Pápai, A. Stirling, A. Hamza, 2009, Journal of the American Chemical Society.

Turning frustration into bond activation: a theoretical mechanistic study on heterolytic hydrogen splitting by frustrated Lewis pairs.

Tibor András Rokob, Imre Pápai, I. Pápai, 2008, Angewandte Chemie.

Mechanism of hydrogen activation by frustrated Lewis pairs: A molecular orbital approach†

I. Pápai, A. Stirling, A. Hamza, 2009 .

Concerted attack of frustrated Lewis acid-base pairs on olefinic double bonds: a theoretical study.

I. Pápai, A. Stirling, A. Hamza, 2008, Chemical communications.

Reactivity models of hydrogen activation by frustrated Lewis pairs: synergistic electron transfers or polarization by electric field?

I. Pápai, A. Stirling, I. Bakó, 2013, Journal of the American Chemical Society.

On the mechanism of the copper-mediated C-S bond formation in the intramolecular disproportionation of imine disulfides.

L. Rulíšek, É. Zins, D. Schröder, 2011, Inorganic chemistry.

Coordination and bond activation in complexes of regioisomeric phenylpyridines with the nickel(II) chloride cation in the gas phase.

L. Rulíšek, D. Schröder, T. A. Rokob, 2013, The journal of physical chemistry. A.

Comparison of human glutamate carboxypeptidases II and III reveals their divergent substrate specificities

J. Konvalinka, L. Rulíšek, K. Hlouchová, 2016, The FEBS journal.

Internal coordinates of quantum-mechanical systems

I. Mayer, T. A. Rokob, 2012 .

Electrochemical aspects of the behavior of Perchlorate ions in the presence of iron group metals

G. Láng, M. Ujvári, G. Horányi, 2006 .

Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors.

L. Rulíšek, C. Bařinka, D. Ferraris, 2019, Bioorganic & medicinal chemistry.

Optimal collision energies and bioinformatics tools for efficient bottom-up sequence validation of monoclonal antibodies.

L. Drahos, K. Vékey, Lilla Turiák, 2019, Analytical chemistry.

Curvature correction for microiterative optimizations with QM/MM electronic embedding

Tibor András Rokob, Lubomír Rulísek, L. Rulíšek, 2012, J. Comput. Chem..

Mono- and binuclear non-heme iron chemistry from a theoretical perspective

P. Andrikopoulos, L. Rulíšek, J. Chalupský, 2016, JBIC Journal of Biological Inorganic Chemistry.

Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations.

E. Solomon, L. Rulíšek, Yuki Kurashige, 2014, Journal of the American Chemical Society.

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

L. Rulíšek, Martin Srnec, T. A. Rokob, 2012, Dalton transactions.