Search Results - "Hrusak, J"

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study by Benco, L, Bucko, T, Grybos, R, Hafner, J, Sobalik, Z, Dedecek, J, Hrusak, J

“…The properties of Fe-exchanged ferrierite were investigated by ab initio periodic DFT calculations. Stabilities of Al/Si substitutions were compared for all…”
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Multiple Adsorption of NO on Fe2+ Cations in the α- and β-Positions of Ferrierite:  An Experimental and Density Functional Study by Benco, L, Bucko, T, Grybos, R, Hafner, J, Sobalik, Z, Dedecek, J, Sklenak, S, Hrusak, J

“…Adsorption of NO on Fe-exchanged ferrierite is investigated by Fourier transform infrared (FTIR) spectroscopy and ab initio periodic density functional theory…”
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Contribution to the dynamic interaction theory of nanostructured titanium implants on the state space hyper-energy based approach by Hrusak, D, Hrusak, J, Stork, M, Bolek, L

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Electron Attachment to the Gas-Phase DNA Bases Cytosine and Thymine by Denifl, S, Ptasińska, S, Probst, M, Hrušák, J, Scheier, P, Märk, T. D

“…We present a detailed study on dissociative electron attachment (DEA) to isolated gas-phase cytosine (C) and thymine (T). The experimental setup used for these…”
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Experimental and theoretical studies toward a characterization of conceivable intermediates involved in the gas-phase oxidation of methane by bare FeO+. Generation of four distinguishable [Fe,C,H4,O]+ isomers by Schroeder, Detlef, Fiedler, Andreas, Hrusak, Jan, Schwarz, Helmut

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The way toward theoretical description of state-selected reactions of O+ with methane by Hrušák, J., Paidarová, I.

“…•The reactions of O+(2D, 2P) with methane were studied by ab initio MCSCF method.•19 lowest electronic states were considered on the doublet potential energy…”
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Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O+ with Methane by Hrušák, J., Paidarová, I.

“…Methane conversion and in particular the formation of the C-O bond is one of fundamental entries to organic chemistry and it appears to be essential for…”
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A gas-phase study of the gold-catalyzed coupling of alkynes and alcohols by Roithová, Jana, Hrušák, Jan, Schröder, Detlef, Schwarz, Helmut

“…Mass spectrometric methods are used for an investigation of the C–O bond formation between alkynes and alcohols mediated by cationic gold(I) complexes. In the…”
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Cationic Gold(I) Complexes of Xenon and of Ligands Containing the Donor Atoms Oxygen, Nitrogen, Phosphorus, and Sulfur by Schröder, Detlef, Schwarz, Helmut, Hrušák, Jan, Pyykkö, Pekka

“…Ligation of atomic gold(I) cation Au+ by various inorganic and organic ligands containing heteroatoms has been examined by experimental and theoretical means…”
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Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O super(+) with Methane by Hrusak, J, Paidarova, I

“…Methane conversion and in particular the formation of the C-O bond is one of fundamental entries to organic chemistry and it appears to be essential for…”
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Wavelets filter banks based on continuous-time asymptotic filters by Stork, M., Hrusak, J.

“…Digital signal processing has played a key role in development of telecommunication systems over the last decade. In recent years digital filter banks have…”
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Multiple Adsorption of NO on Fe 2+ Cations in the α- and β-Positions of Ferrierite:  An Experimental and Density Functional Study by Benco, L., Bucko, T., Grybos, R., Hafner, J., Sobalik, Z., Dedecek, J., Sklenak, S., Hrusak, J.

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Adsorption of NO in Fe 2+ -Exchanged Ferrierite. A Density Functional Theory Study by Benco, L., Bucko, T., Grybos, R., Hafner, J., Sobalik, Z., Dedecek, J., Hrusak, J.

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Some remarks on the stability of the ground and excited electronic states of the CF2++ dication by HRUSAK, Jan

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Binding Energy of Al(C6H6)+ from Analysis of Radiative Association Kinetics by Dunbar, Robert C, Klippenstein, Stephen J, Hrušák, Jan, Stöckigt, Detlef, Schwarz, Helmut

“…Analysis of radiative association kinetics is a new and promising approach to estimating absolute metal−ligand bond energies for gas-phase metal ions. The…”
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Combined Experimental and Theoretical Study of the Protonation of Polyfluorobenzenes [C6H6-nFn] (n=0-6) by Szulejko, J. E., Hrušák, J., McMahon, T. B.

“…In a recent high‐pressure mass spectrometric revision to the gas‐phase basicity scale (J. E. Szulejko and T. B. McMahon, J. Am. Chem. Soc. 115, 7839 (1993)),…”
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Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6) by Schroeder, Detlef, Hrusak, Jan, Hertwig, Roland H, Koch, Wolfram, Schwerdtfeger, Peter, Schwarz, Helmut

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The metal-ligand bond strengths in cationic gold(I) complexes. Application of approximate density functional theory by Hertwig, Roland H., Hrušák, Jan, Schröder, Detlef, Koch, Wolfram, Schwarz, Helmut

“…The cationic gold(I) complexes Au +(L) with L = H 2O, CO, C 2H 4, NH 3, C 3H 6 and C 6H 6 have been examined employing approximate density functional theory at…”
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Combined ab initio MO and experimental studies on the unimolecular HF loss from protonated fluorobenzene in the gas phase by HRUSAK, J, SCHRÖDER, D, WEISKE, T, SCHWARZ, H

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Oxidative addition of mono and bis(carbene) complexes derived from imidazolyl and thiazolyl gold(I) compounds by Raubenheimer, Helgard G, Olivier, Pierre J, Lindeque, Louise, Desmet, Mieke, Hrušak, Jan, Kruger, Gert J

“…A series of cationic imidazolinylidene and thiazolinylidene gold(III) complexes was synthesized by the oxidative addition of halogens to the corresponding…”
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