Search Results - "Šebera, Jakub"

Femtosecond Fluorescence and Intersystem Crossing in Rhenium(I) Carbonyl−Bipyridine Complexes by Cannizzo, Andrea, Blanco-Rodríguez, Ana Maria, El Nahhas, Amal, Šebera, Jakub, Záliš, Stanislav, Vlček, Jr, Antonín, Chergui, Majed

“…Ultrafast electronic-vibrational relaxation upon excitation of the singlet charge-transfer b1A’ state of [Re(L)(CO)3(bpy)] n (L = Cl, Br, I, n = 0; L =…”
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Tuning Charge Transport Properties of Asymmetric Molecular Junctions by Šebera, Jakub, Kolivoška, Viliam, Valášek, Michal, Gasior, Jindřich, Sokolová, Romana, Mészáros, Gábor, Hong, Wenjing, Mayor, Marcel, Hromadová, Magdaléna

“…Charge transport characteristics of asymmetric molecules containing a 9,9′-spirobifluorene platform coupled covalently to a phenylene ethynylene linker capped…”
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Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations by Holovský, Jakub, Šebera, Jakub, Sychrovský, Vladimír, Zemen, Jan, De Wolf, Stefaan, Ballif, Christophe

“…In this work, we use periodic density functional theory (periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed…”
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FTIR Measurement of the Hydrogenated Si(100) Surface: The Structure-Vibrational Interpretation by Means of Periodic DFT Calculation by Šebera, Jakub, Zemen, Jan, Jirásek, Vít, Holovský, Jakub, Sychrovský, Vladimír

“…The periodic density functional theory (periodic DFT) method was employed for the interpretation of infrared radiation spectra (IR spectra) measured for the…”
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The structural model of Zika virus RNA-dependent RNA polymerase in complex with RNA for rational design of novel nucleotide inhibitors by Šebera, Jakub, Dubankova, Anna, Sychrovský, Vladimír, Ruzek, Daniel, Boura, Evzen, Nencka, Radim

“…Zika virus is a global health threat due to significantly elevated risk of fetus malformations in infected pregnant women. Currently, neither an effective…”
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Probabilistic Interpretation of NMR J‑Couplings Determines BI–BII State Equilibria in DNA by Fukal, Jiří, Zgarbová, Marie, Jurečka, Petr, Šebera, Jakub, Sychrovský, Vladimír

“…Interpretation of 3 J P,H3′ NMR scalar spin–spin coupling constants in DNA becomes more reliable by including distinct structural states such as BI and BII,…”
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Interstrand Charge Transport within Metallo-DNA: the Effect Due to Hg(II)- and Ag(I)-Mediated Base Pairs by Šebera, Jakub, Řeha, David, Fukal, Jiří, Sychrovský, Vladimír

“…Metallo-DNA is considered promising in regard to functional molecular electronic elements. From this perspective, the longitudinal charge transport within…”
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Pencil graphite electrodes for in-situ spectroelectrochemical sensing of reaction intermediates and products in organic solvents by Vaněčková, Eva, Hrdlička, Vojtěch, Šebera, Jakub, Hromadová, Magdaléna, Kocábová, Jana, Sebechlebská, Táňa, Kolivoška, Viliam

“…Spectroelectrochemistry (SEC) is a valuable analytical tool providing insights to reaction mechanisms and the structure of species involved in charge transfer…”
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Self-Assembled Monolayers of Molecular Conductors with Terpyridine-Metal Redox Switching Elements: A Combined AFM, STM and Electrochemical Study by Kocábová, Jana, Vavrek, František, Nováková Lachmanová, Štěpánka, Šebera, Jakub, Valášek, Michal, Hromadová, Magdaléna

“…Self-assembled monolayers (SAMs) of terpyridine-based transition metal (ruthenium and osmium) complexes, anchored to gold substrate via tripodal anchoring…”
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Correction to “Interstrand Charge Transport within Metallo-DNA: the Effect Due to Hg(II)- and Ag(I)-Mediated Base Pairs” by Šebera, Jakub, Řeha, David, Fukal, Jiří, Sychrovský, Vladimír

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The structure of metallo-DNA with consecutive thymine-HgII-thymine base pairs explains positive entropy for the metallo base pair formation by Yamaguchi, Hiroshi, Sebera, Jakub, Kondo, Jiro, Oda, Shuji, Komuro, Tomoyuki, Kawamura, Takuya, Dairaku, Takenori, Kondo, Yoshinori, Okamoto, Itaru, Ono, Akira, Burda, Jaroslav V, Kojima, Chojiro, Sychrovský, Vladimír, Tanaka, Yoshiyuki

“…We have determined the three-dimensional (3D) structure of DNA duplex that includes tandem Hg(II)-mediated T-T base pairs (thymine-Hg(II)-thymine, T-Hg(II)-T)…”
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QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH by Šebesta, Filip, Šebera, Jakub, Sychrovský, Vladimír, Tanaka, Yoshiyuki, Burda, Jaroslav V.

“…The formation of the Hg–N3(T) bond between the 1‐methylthymine (T) molecule and the hydrated Hg2+ cation was explored with the combined quantum…”
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Formation of a Thymine-HgII-Thymine Metal-Mediated DNA Base Pair: Proposal and Theoretical Calculation of the Reaction Pathway by Šebera, Jakub, Burda, Jaroslav, Straka, Michal, Ono, Akira, Kojima, Chojiro, Tanaka, Yoshiyuki, Sychrovský, Vladimír

“…A reaction mechanism that describes the substitution of two imino protons in a thymine:thymine (T:T) mismatched DNA base pair with a HgII ion, which results in…”
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Theoretical and Experimental Study of Charge Transfer through DNA: Impact of Mercury Mediated T‑Hg‑T Base Pair by Kratochvílová, Irena, Golan, Martin, Vala, Martin, Špérová, Miroslava, Weiter, Martin, Páv, Ondřej, Šebera, Jakub, Rosenberg, Ivan, Sychrovský, Vladimír, Tanaka, Yoshiyuki, Bickelhaupt, F. Matthias

“…DNA-Hg complexes may play an important role in sensing DNA defects or in detecting the presence of Hg in the environment. A fundamental way of characterizing…”
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The mechanism of the glycosylase reaction with hOGG1 base-excision repair enzyme: concerted effect of Lys249 and Asp268 during excision of 8-oxoguanine by Šebera, Jakub, Hattori, Yoshikazu, Sato, Daichi, Reha, David, Nencka, Radim, Kohno, Takashi, Kojima, Chojiro, Tanaka, Yoshiyuki, Sychrovský, Vladimír

“…The excision of 8-oxoguanine (oxoG) by the human 8-oxoguanine DNA glycosylase 1 (hOGG1) base-excision repair enzyme was studied by using the QM/MM…”
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Electrochemical characterization of the artificial metalloenzyme papain-[(η6-arene)Ru(1,10-phenanthroline)Cl] by Nováková Lachmanová, Štěpánka, Pospíšil, Lubomír, Šebera, Jakub, Talbi, Barisa, Salmain, Michèle, Hromadová, Magdaléna

“…Electrochemical properties were studied for [(η6-arene)Ru(1,10-phenanthroline)Cl]Cl (arene = C6H5(CH2)2NHCOCH2Cl) organometallic complex 1, protein Papain PAP…”
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Investigation of the geometrical arrangement and single molecule charge transport in self-assembled monolayers of molecular towers based on tetraphenylmethane tripod by Sebechlebská, Táňa, Šebera, Jakub, Kolivoška, Viliam, Lindner, Marcin, Gasior, Jindřich, Mészáros, Gábor, Valášek, Michal, Mayor, Marcel, Hromadová, Magdaléna

“…Multipodal molecular platforms were designed recently to establish a well-defined contact between molecular electronic components and metallic electrodes to…”
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Environmental Control of Single‐Molecule Junction Evolution and Conductance: A Case Study of Expanded Pyridinium Wiring by Nováková Lachmanová, Štěpánka, Kolivoška, Viliam, Šebera, Jakub, Gasior, Jindřich, Mészáros, Gábor, Dupeyre, Grégory, Lainé, Philippe P., Hromadová, Magdaléna

“…Environmental control of single‐molecule junction evolution and conductance was demonstrated for expanded pyridinium molecules by scanning tunneling microscopy…”
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The effect of chemical modification of DNA base on binding of HgII and AgI in metal-mediated base pairs by Šebera, Jakub, Tanaka, Yoshiyuki, Ono, Akira, Sychrovský, Vladimír

“…The HgII versus AgI metal-specific stabilization of metal-mediated base pairs is driven by nucleophilic character of metal-linked nitrogen atom. [Display…”
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Magnetical and Optical Properties of Nanodiamonds Can Be Tuned by Particles Surface Chemistry: Theoretical and Experimental Study by Kratochvílová, Irena, Šebera, Jakub, Ashcheulov, Petr, Golan, Martin, Ledvina, Miroslav, Míčová, Julia, Mravec, Filip, Kovalenko, Alexander, Zverev, Dmitry, Yavkin, Boris, Orlinskii, Sergei, Záliš, Stanislav, Fišerová, Anna, Richter, Jan, Šefc, Luděk, Turánek, Jaroslav

“…In this paper, new steps toward a better understanding and utilization of high-pressure high-temperature nanodiamonds (NDs) containing nitrogen-vacancy (NV)…”
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