Search Results - "Sklenák, Š"

The vibrational and NMR spectra, conformations and ab initio calculations of 1-aminoethylidene propanedinitrile and its N -methyl derivatives by Gatial, A., Sklenák, Š., Milata, V., Biskupič, S., Salzer, R., Scheller, D., Woelki, G.

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Role of the Fe-zeolite structure and iron state in the N2O decomposition : Comparison of Fe-FER, Fe-BEA, and Fe-MFI catalysts by JISA, K, NOVAKOVA, J, SCHWARZE, M, VONDROVA, A, SKLENAK, S, SOBALIK, Z

“…The decomposition of nitrous oxide was compared over Fe-FER, Fe-MFI, and Fe-BEA with well established iron distribution in cationic positions and low amounts…”
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The vibrational and NMR spectra, conformations and ab initio calculations of methoxymethylene- and 1-methoxyethylidene- propanedinitrile by Gatial, A., Sklenák, Š, Milata, V., Biskupič, S., Zalibera, L'., Salzer, R.

“…The IR and Raman spectra of methoxymethylene-propanedinitrile [H 3COCHC(CN) 2] and 1-methoxyethylidene-propanedinitrile [H 3COC(CH 3)C(CN) 2] as a solid,…”
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Ab initio study of small organic azides by Sklenák, Š., Gatial, A., Biskupič, S.

“…Ab initio MP2(full)/TZ2P//MP2(full)/TZ2P calculations of the following organic alkyl azides were carried out: hydrazoic acid ( 1), methyl azide ( 2), ethyl…”
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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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Solvent Effects on Methyl Transfer Reactions. 2. The Reaction of Amines with Trimethylsulfonium Salts by Castejon, Henry, Wiberg, Kenneth B, Sklenak, Stepan, Hinz, Wolfgang

“…The reaction of ammonia and pyridine with trimethylsulfonium ion has been studied in gas phase and solution. Density functional theory at the B3LYP/6-31+G*…”
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Cyano-, Nitro-, and Alkoxycarbonyl-Activated Observable Stable Enols of Carboxylic Acid Amides by Mukhopadhyaya, Jayanta Kumar, Sklenak, Stepan, Rappoport, Zvi

“…A search for the enol structures of several amides YY‘CHCONHPh with Y,Y‘ = electron-withdrawing groups (EWGs) was conducted. When Y = CN, Y‘ = CO2Me the solid…”
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Role of the Fe-zeolite structure and iron state in the N 2O decomposition: Comparison of Fe-FER, Fe-BEA, and Fe-MFI catalysts by Jíša, K., Nováková, J., Schwarze, M., Vondrová, A., Sklenák, S., Sobalik, Z.

“…The decomposition of nitrous oxide was compared over Fe-FER, Fe-MFI, and Fe-BEA with well established iron distribution in cationic positions and low amounts…”
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The vibrational spectra including matrix isolation, conformations and ab initio calculations of 4-azidobut-1-yne by Gatial, A., Sklenák, S., Klaeboe, P., Nielsen, C.J., Priebe, H., Salzer, R., Kurková, D.

“…4-Azidobut-1-yne can exist in five distinct conformations denoted GG, GG′, GA, AG and AA according to the gauche and anti conformation around C–C and the C–N…”
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The infrared and Raman spectra, conformations and ab initio calculations of 4-azidobut-1-yne by Gatial, A., Sklenak, S., Klaeboe, P., Nielsen, C.J., Priebe, H., Salzer, R., Kurkova, D.

“…The IR spectra of 4-azidobut-1-yne were recorded in the vapour and liquid stated and as amorphous and crystalline solids at liquid nitrogen temperature. The…”
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A Comprehensive Investigation of the Chemistry and Basicity of a Parent Amidoruthenium Complex by Fulton, J. Robin, Sklenak, Stepan, Bouwkamp, Marco W, Bergman, Robert G

“…trans-(DMPE)2Ru(H)(NH2) (1) dehydrogenates cyclohexadiene and 9,10-dihydroanthracene to yield benzene (or anthracene), (DMPE)2Ru(H)2, and ammonia. Addition of…”
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Enols of Carboxylic Acid Amides with β-Electron-Withdrawing Substituents by Mukhopadhyaya, Jayanta Kumar, Sklenák, Stepan, Rappoport, Zvi

“…The effect of stabilizing enols of carboxamides by several two β-electron-withdrawing substituents was studied with the R1R2CHCONHPh systems. When R1R2CH2 =…”
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Catalytic Mechanism of Yeast Cytosine Deaminase:  An ONIOM Computational Study by Sklenak, Stepan, Yao, Lishan, Cukier, Robert I, Yan, Honggao

“…The complete path for the deamination reaction catalyzed by yeast cytosine deaminase (yCD), a zinc metalloenzyme of significant biomedical interest, has been…”
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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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A Molecular Dynamics Exploration of the Catalytic Mechanism of Yeast Cytosine Deaminase by Yao, Lishan, Sklenak, Stepan, Yan, Honggao, Cukier, Robert I

“…Yeast cytosine deaminase (yCD), a zinc metalloenzyme of significant biomedical interest, is investigated by a series of molecular dynamics simulations in its…”
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Genetic diseases and molecular genetics by Legendre, C., Cohen, D., Delmas, Y., Feldkamp, T., Fouque, D., Furman, R., Gaber, O., Greenbaum, L., Goodship, T., Haller, H., Herthelius, M., Hourmant, M., Licht, C., Moulin, B., Sheerin, N., Trivelli, A., Bedrosian, C. L., Loirat, C., Babu, S., Jungraithmayr, T., Lebranchu, Y., Riedl, M., Gaber, A. O., Bedrosian, C., Muus, P., Douglas, K., Remuzzi, G., Kourouklaris, A., Ioannou, K., Athanasiou, I., Demetriou, K., Panagidou, A., Zavros, M., Rodriguez C, N. Y., Blasco, M., Arcal, C., Quintana, L. F., Rodriguez de Cordoba, S., Campistol, J. M., Bachmann, N., Eisenberger, T., Decker, C., Bolz, H. J., Bergmann, C., Pesce, F., Cox, S. N., Serino, G., De Palma, G., Sallustio, F. P., Schena, F., Falchi, M., Pieri, M., Stefanou, C., Zaravinos, A., Erguler, K., Lapathitis, G., Dweep, H., Sticht, C., Anastasiadou, N., Zouvani, I., Voskarides, K., Gretz, N., Deltas, C. C., Ruiz, A., Bonny, O., Sallustio, F., Curci, C., Cox, S., Kemter, E., Sklenak, S., Aigner, B., Wanke, R., Kitzler, T. M., Moskowitz, J. L., Piret, S. E., Lhotta, K., Tashman, A., Velez, E., Thakker, R. V., Kotanko, P., Leierer, J., Rudnicki, M., Perco, P., Koppelstaetter, C., Mayer, G., Sa, M. J. N., Alves, S., Storey, H., Flinter, F., Willems, P. J., Carvalho, F., Oliveira, J., Arsali, M., Papazachariou, L., Demosthenous, P., Lazarou, A., Hadjigavriel, M., Stavrou, C., Yioukkas, L., Deltas, C.

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On the possible formation of Si=O, Si=S, and Si=Se double bonds via the reaction of silylenes with oxirane, thiirane, and selenirane, respectively. An ab initio theoretical study by Apeloig, Yitzhak, Sklenak, Stepan

“…The reactions between silylene, H 2 Si, and the three-membered ring compounds, oxirane ( 9 ), thiirane ( 10 ), and selenirane ( 11 ), which provide possible…”
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Catalytic and Photochemical Cyclopropanation of Alkenes with Methyl Diazo(trialkylsilyl)acetates:  Steric Effects and Thermodynamic Stabilities of Cyclopropanes by Maas, Gerhard, Alt, Mechthild, Mayer, Dieter, Bergsträsser, Uwe, Sklenak, Stepan, Xavier, Prince, Apeloig, Yitzhak

“…Diazo esters 1 (N2C(SiR3)COOMe; R = Me (1a), Et (1b), i-Pr (1c)) have been decomposed in styrene, 1-hexene, and cyclohexene under Cu, Rh, or Ru catalysis as…”
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Solvation and Structural Effects on the Stability of 10-X-2 Ate-Complexes:  A Computational Study by Wiberg, Kenneth B, Sklenak, Stepan, Bailey, William F

“…The structures and energies of a variety of 10-X-2 ate-complexes derived from reaction of alkyllithiums and aryllithiums with the corresponding organohalides…”
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Computational Study of 10-X-2 Ate Complexes Derived from Vinyllithiums and Vinyl Halides by Wiberg, Kenneth B, Sklenak, Stepan, Bailey, William F

“…The 10-X-2 ate complexes formed by reaction of vinyllithiums with the corresponding vinyl halides have been studied via B3LYP/6-31++G** geometry optimization…”
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