Search Results - "Zhanpeisov, N. U."

Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study by Zhanpeisov, N. U., Fukumura, H.

“…The cluster approach has been applied to mimic the interactions of probe trans -1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating…”
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Cluster Quantum Chemical ab Initio Study on the Interaction of NO Molecules with Highly Dispersed Titanium Oxides Incorporated into Silicalite and Zeolites by Zhanpeisov, N. U, Matsuoka, M, Yamashita, H, Anpo, M

“…Ab initio cluster quantum chemical calculations at the Hartree−Fock (HF) level have been performed for interactions of one and two NO molecules with highly…”
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Density functional theory study of vibrational properties of the 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) molecule: IR, Raman, and UV-vis spectra by Zhanpeisov, N. U., Nishio, S., Fukumura, H.

“…Density functional calculations at the B3LYP/6‐31G* level were performed for perylene tetracarboxylic dianhydride (PTCDA) and its potential derivatives…”
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Interaction of N2O with Ag+ ion-exchanged zeolites: an FT-IR spectroscopy and quantum chemical ab initio and DFT studies by ZHANPEISOV, N. U, MARTRA, G, JU, W. S, MATSUOKA, M, COLUCCIA, S, ANPO, M

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Intrinsic band gap in semiconductor oxides and Ti-silicalite: ab initio and DFT study by Zhanpeisov, N. U., Tsujimaru, K., Anpo, M.

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Interactions of Hydroxyurea with a Water Molecule. Ab Initio Molecular Orbital Study by Jabalameli, A, Zhanpeisov, N. U, Nowek, A, Sullivan, R. H, Leszczynski, J

“…Ab initio quantum chemical studies at the HF and MP2 levels with the 6-31G** basis set were performed for hydrogen-bonded complexes of hydroxyurea with a water…”
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Cluster quantum-chemical study of the chemisorption of methane on a lithium-promoted magnesium oxide doped by zinc oxide by Zhanpeisov, N.U., Baerns, M.

“…The reaction of a methane molecule with a lithium-doped magnesium oxide catalyst ( Li MgO ) containing small amounts of Zn 2+ cations (Zn/Li/MgO) was…”
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A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania and zirconia by Zhanpeisov, N. U.

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Density functional theory study of the origin of IR and Raman band shifts in H-bond complexes of triethylamine with water by Zhanpeisov, N. U., Ohta, K., Kajimoto, S., Hobley, J., Hatanaka, K., Fukumura, H.

“…The present article discusses the results of density functional calculations obtained using B3LYP functional and the standard 6‐31G* basis sets for mono‐, di‐,…”
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Cluster Quantum Chemical Study of the Interaction of Dimethyl Methylphosphonate with Magnesium Oxide by Zhanpeisov, N. U, Zhidomirov, G. M, Yudanov, I. V, Klabunde, K. J

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Ab initio study of the structure of isocytosine-cytosine standard Watson-Crick base pairs in the gas phase and in water by Zhanpeisov, N. U., Leszczynski, J.

“…Ab initio quantum chemical studies at the HF and MP2 levels with the 6‐31G* basis set were performed for H‐bonded isocytosine–cytosine standard Watson–Crick…”
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Structure and chemical activity of transition metal and metal oxide catalysts: An insight from theoretical DFT studies by Zhanpeisov, N. U.

“…The present theoretical DFT study discusses the structure and chemical activity of transition metal and metal oxide catalysts within the well-known cluster…”
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Interactions of water and methanol with a mixture of copper and zinc metals: a theoretical ab initio study by Zhanpeisov, N. U., Miyamoto, A.

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Local structure of highly dispersed lead species incorporated within zeolite: experimental and theoretical studies by Zhanpeisov, N. U., Ju, W. S., Iino, K., Matsuoka, M., Anpo, M.

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Quantum chemical SINDO1 study of vanadium pentoxide by ZHANPEISOV, N. U, BREDOW, T, JUG, K

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A quantum-chemical MINDO/3 study of methane and oxygen interactions with a pure and a modified calcium oxide surface by Zhanpeisov, Nourbosyn U., Staemmler, Volker, Baerns, Manfred

“…Within the framework of theMINDO/3 method methane and oxygen interactions with pure and modified calcium oxide have been considered. It is shown that…”
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CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study by Zhanpeisov, N. U., Nakatsuji, H., Hada, M., Nakai, H., Anpo, M.

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Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface by Zhanpeisov, N.U., Nakatsuji, H., Hada, M.

“…A modified MINDO/3 method was applied to study water molecule interaction with a pure calcium oxide using a supermolecular approach. The calcium oxide was…”
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Cluster quantum-chemical study of the chemisorption of methane on zinc oxide surface by Zhanpeisov, N.U., Zhidomirov, G.M., Baerns, M.

“…A quantum-chemical study based on a supermolecular approach and using a modified MINDO/3 method was applied to study the interactions of methane (a) with a ZnO…”
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On some ways of modifying semiempirical quantum chemical methods by Zhidomirov, G. M., Zhanpeisov, N. U., Zilberberg, I. L., Yudanov, I. V.

“…The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies…”
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