Dr. Nurbosyn U. Zhanpeisov
Institute for Excellence in Higher Education (IEHE)
I have been graduated from the Faculty of Chemistry of Kazakh State University (Alma-Ata, Kazakhstan) in 1979. In 1983, I have joined the Boreskov Institute of Catalysis (Novosibirsk, Russia) and have got my PhD degree from the USSR Academy of Sciences (in 1987). My thesis entitled "Quantum chemical studies of the effects of solvation in heterogenous catalytic reactions" was devoted to clarify the similarity and differences in a formation of protonated species on heterogeneous solid acid catalyst surfaces and in homogeneous aqueous solutions. Especially, our own modified version of MINDO/3-HB method was developed to reliably describe both the energetics and geometrical structures of H-bonded complexes (including also both a specific and non-specific solvation effects) as well as in a modeling of surface reactions at solid acid catalysts. Recently, our systematic cluster quantum chemical ab initio and DFT investigations have shown the ultimate importance of proper modeling the structure and chemical activity of transition metal and metal oxide catalysts. We have also shown that not only an active site structures but also the surrounding support structures should be properly taken into account when modeling chemical reactions at the supported catalyst surfaces. An improper use of cluster models mimicking an intrinsic support structure may result in the failure to explain the experimental findings, e.g., the selective oxidation of methanol into formaldehyde over a number of vanadia supported catalysts. Finally, I should notice my collaboration research experiences with many research groups in Germany, Japan and the USA as well as my teaching experience at Japanese Universities. In addition, my mother and Russian languages might be very helpful in handling different things related to internationalization of education at Tohoku University. At the FGL Program of Tohoku University, I will teach the Chemistry Courses (Chemistry A, B and C as well as "Fundamentals of crystal structures of solids" course) for undergraduate students.
Selected Recent Publications
1. N.U. Zhanpeisov, S. Takanashi, S. Kajimoto and H. Fukumura.
On the origin of the Raman band shifts for H-bonded complexes of normal alcohols and 2-butoxyethanol with water: A theoretical DFT and MP2 study.
Chem. Phys. Lett. 491, 151-155 (2010).
2. N.U. Zhanpeisov.
Theoretical ab initio and DFT studies on interactions of small molecules with transition metal modified zeolites and titania catalysts: Structures, reaction mechanisms, IR properties.
In: Quantum chemical calculations of surfaces and interfaces of materials. Eds. V.A. Basiuk and P. Ugliengo, Chapter 8, ASP Publ., (2009) 133-144.
3. N.U. Zhanpeisov, G.M. Zhidomirov and H. Fukumura.
Interaction of a single water molecule with a single graphite layer: An integrated ONIOM study.
J. Phys. Chem. C 113 (2009) 6118-6123.
4. N.U. Zhanpeisov and H. Fukumura.
Oxygen vacancy formation on rutile TiO2(110) and its interaction with molecular oxygen: A theoretical density functional theory study.
J. Phys. Chem. C 111 (2007) 16941-16945.
5. N.U. Zhanpeisov and H. Fukumura.
Theoretical DFT study on the interaction of NO and Br2 with the Pt(111) surface.
J. Chem. Theory Comput. 2 (2006) 801-807.
6. R. Jose, N.U. Zhanpeisov, H. Fukumura, Y. Baba, M. Ishikawa.
Structure-property correlation of CdSe clusters using experimental results and first-principles DFT calculations.
J. Am. Chem. Soc. 128 (2006) 629-636.
7. N.U. Zhanpeisov and M. Anpo.
Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides.
Theor. Chem. Acc. 114 (2005) 235-241.
8. I.D. Gridnev, N.U. Zhanpeisov, and M.K.C.D. Rosario.
Experimental and theoretical study of the metallotropic migrations in cyclooctatetraeneosmium-tricarbonyl.
J. Phys. Chem. B. 109 (2005) 12498-12502.
9. N.U. Zhanpeisov, S. Nishio, and H. Fukumura.
Density functional theory study of vibrational properties of the 3,4,9,10-perylenetetracarboxylicdianhydride (PTCDA) molecule: IR, Raman, and UV-vis spectra.
Int. J. Quantum Chem. 105 (2005) 368-375.
10. N.U. Zhanpeisov, K. Ohta, S. Kajimoto, J. Hobley, K. Hatanaka, and H. Fukumura.
Density functional theory study of the origin of IR and Raman band shifts in H-bond complexes of triethylamine with water.
Int. J. Quantum Chem. 105 (2005) 376-386.
11. N.U. Zhanpeisov, M. Anpo.
Hydrogen bonding versus coordination of adsorbate molecules on Ti-silicalites: A density functional theory study.
J. Am. Chem. Soc. 126 (2004) 9439-9444.
12. N.U. Zhanpeisov.
A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania and zirconia.
Res. Chem. Intermed. 30 (2004) 133-142.
13. N.U. Zhanpeisov, G. Martra, W.S. Ju, M. Matsuoka, S. Coluccia, M. Anpo.
Interaction of N2O with Ag+ ion-exchanged zeolites: an FT-IR spectroscopy and quantum chemical ab initio and DFT studies.
J. Mol. Catal. A: Chemical 201 (2003) 237-246.
14. N.U. Zhanpeisov, S. Higashimoto, M. Anpo.
Selective catalytic reduction of nitric oxide with ammonia: A theoretical ab initio study.
Int. J. Quantum Chem. 84 (2001) 677-685.
15. N.U. Zhanpeisov and M. Anpo.
Theoretical ab initio studies of the interaction of molecules with transition metals containing zeolites and silicalites: A case study of the interaction of NO molecules. In: Photofunctional Zeolites: Synthesis, Characterization, Photocatalytic Reactions, Light Harvesting. Eds. M. Anpo, Nova Science Publ., Inc., Huntington, New-York, Chapter 3, (2000) 75-97.
16. N.U. Zhanpeisov, J. Leszczynski.
Specific solvation effects on the structures and properties of neutral and one-electron oxidized formamidine-formamide complexes. A theoretical ab initio study.
J. Phys. Chem. A 103 (1999) 8317-8327.
17. N.U. Zhanpeisov, J. Sponer, J. Leszczynski.
Reverse Watson-Crick isocytosine-cytosine and guanine-cytosine base pairs stabilized by the formation of the minor tautomers of bases. An ab initio study in the gas phase and in a water cluster.
J. Phys. Chem. A 102 (1998) 10374-10379.
18. N.U. Zhanpeisov, J. Leszczynski.
Specific solvation effects on structures and properties of isocytosine-cytosine complexes: A theoretical ab initio study.
J. Phys. Chem. B 102 (1998) 9109-9118.
19. N.U. Zhanpeisov, M. Matsuoka, H. Yamashita, M. Anpo.
Cluster quantum chemical ab initio study on the interaction of NO molecules with highly dispersed titanium oxides incorporated into silicalite and zeolites.
J. Phys. Chem. B 102 (1998) 6915-6920.
20. N.U. Zhanpeisov, J. Leszczynski.
The specific solvation effects on the structures and properties of adenine-uracil complexes: A theoretical ab initio study.
J. Phys. Chem. A 102 (1998) 6167-6172.
Computational Quantum Chemistry
Chemisorption and Catalysis
DNA base-pair interactions
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