Инербаев Талгат
Position
Head of the Laboratory of computational materials science for energy application, National Laboratory Astana, Nazarbayev University, Astana, Kazakhstan
Email
talgat.inerbayev@nu.edu.kz

Talgat Inerbayev

Education

Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia. Ph.D. in Chemical Physics, 2003. Theses: “An infuence of the guest molecules on the mechanical stability of the clathrate hydrates”.

Nikolaev Institute of Inorganic Chemistry Siberian Branch of Russian Academy of Science, Novosibirsk, Russia. M.S. in Physics, 1994. Theses: “Spatial structural modulation induced by screened ferroelasticity”.

 Novosibirsk State University, Novosibirsk, Russia. B.S. in Physics, 1992, Physics Department, Novosibirsk State University, Russia

Research Interests
Main Field - computational materials science, physics of condensed matter, chemical physics.
• Other fields - ab initio modeling of electronic structure of solids and nanoparticles; themodynamics and statistical physics; kinetics in condensed matter
• Methods: density functional theory, density matrix theory, lattice and molecular dynamics.
• Current research interests: non-adiabatic charge relaxation in semiconductors; ab initio thermodynamics and lattice dynamics of solids; electronic structure of solids and nanoparticles.
Publications

  PUBLICATIONS (as is for May 4, 2018)
· Papers (Web of Science): 48
· Non-ISI Journals Papers: 4
· Book Chapters: 3
· Conference Proceeings: 11
· Total Citation: 586 (Web of Science); 634 (Scopus)
· H-index: 14 (Web of Science); 15 (Scopus)

Papers
1. P.N. Gavryushkin, N. Sagatov, Z.I. Popov, A. Bekhtenova, T.M. Inerbaev, K.D. Litasov “Structure and Properties of Novel High-Pressure Phases of Fe7N3” JETP Letters 2018 107 389-393 (Impact Factor = 1.235)
2. D. J. Vogel, T.M. Inerbaev, D. S. Kilin “Role of Lead Vacancies for Optoelectronic Properties of Lead-Halide Perovskites” Journal of Physical Chemistry C 2018, 122(10) 5216-5226 (Impact Factor = 4.772)
3. Y. Han, D.J. Vogel, T.M. Inerbaev, P.S. May, M.T. Berry, D.S. Kilin “Photoinduced Dynamics to Photoluminescence in Ln3+ (Ln = Ce, Pr) Doped β-NaYF4 Nanocrystals Computed in Basis of Non-Collinear DFT with Spin-Orbit Coupling” Molecular Physics 2018, 116(5-6) 697-707
(Impact Factor=1.837)
4. P N. Gavryushkin, N.S. Martirosyan, T.M. Inerbaev, Z.I.Popov, S.V. Rashchenko, A.Yu.
Likhacheva, S.S. Lobanov, A.F. Goncharov, V.B. Prakapenka, and K.D. Litasov “AragoniteII and CaCO3-VII – New High-Pressure High-Temperature Polymorphs of CaCO3”, Crystal Growth&Design, 2017, 17(12) 6291-6296 (Impact Factor = 4.055)
5. S.J. Jensen, T.M. Inerbaev, A.U. Abuova, D.S. Kilin, “Spin Unrestricted Nonradiative Relaxation Dynamics of Cobalt-Doped Anatase Nanowire” Journal of Physical Chemistry C 2017, 121 (30) 16110-16125. (Impact Factor = 4.772)
6. D.J. Vogel, A. Kryjevski, T.M. Inerbaev, D.S. Kilin “Photoinduced Single- and MultipleElectron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots” Journal of Physical Chemistry Letters 2017, 120 (33) 18909-18916. (Impact Factor = 9.542)
7. K.D. Litasov, A. Shatskiy, P.N. Gavryushkin, A.E. Bekhtenova, P.I. Dorogokupets, B.S. Danilov, Y. Higo, A.T. Akilbekov, T.M. Inerbaev “PV T equation of state of CaCO3 aragonite to 29 GPa and 1673 K: In situ X-ray diraction study” Physics of the Earth and Planetary Interiors 2017, 265 82-91 (Impact Factor = 2.319)
8. T.M. Inerbaev, A. Dauletbekova, A. Abdrakhmetova “Irradiation eect on infrared spectra of LiF:OH crystals: Theoretical modeling” Physica B 2017 521 258-263 (Impact Factor =1.386)
9. S.L. Brown, D.J. Vogel, J.B. Miller, T.M. Inerbaev, R.J. Anthony, U.R. Kortshagen, D.S. Kilin, and E.K. Hobbie “Enhancing Silicon Nanocrystal Photoluminescence through Temperature and Microstructure” Journal of Physical Chemistry C 2016, 120 (33) 18909-18916. (Impact Factor = 4.772)
10. S. J. Jensen, T.M. Inerbaev, D. S. Kilin “Spin Unrestricted Excited State Relaxation study of Vanadium (IV) Doped Anatase” Journal of Physical Chemistry C 2016 120(11) 5890-5905. (Impact Factor = 4.772)
11. G.A. Kaptagay, T.M. Inerbaev, Yu.A. Mastrikov, E.A. Kotomin, A.T. Akilbekov “Water interaction with perfect and uorine-doped Co3O4 (100) surface” Solid State Ionics 2015 2777782. (Impact Factor = 2.112)
12. A.U. Abuova, Yu.A. Mastrikov, E.A. Kotomin, Y. Kawazoe, T.M. Inerbaev, A.T. Akilbekov “First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces” Solid State Ionics 2015 273 4650. (Impact Factor = 2.112)
13. K. D. Litasov, P. N. Gavryushkin, A. S. Yunoshev, S. V. Rashchenko, T.M. Inerbaev, and A. T. Akilbekov “Thermal expansion of coronene C24H12 at 185416 K” Journal of Thermal Analysis and Calorimetry 2015 119 1183-1189 (Impact Factor = 2.206)
14. T.M. Inerbaev, A. S. Karakoti, S. V. N. T. Kuchibhatla, A. Kumar, A. E. Masunov, and S. Seal “Aqueous medium induced optical transitions in cerium oxide nanoparticles” Physical Chemistry Chemical Physics 2015 17 62176221 (Impact Factor = 4.772)
15. S. Huang, T. M. Inerbaev, D. S. Kilin “Excited State Dynamics of Ru10 Cluster Interfacing Anatase TiO2 (101) Surface and Liquid Water” Journal of Physical Chemistry Letters 2014  5 28232829 (Impact Factor = 9.542)
16. A. Likhacheva, S. Rashchenko, A. Chanyshev, T. M. Inerbaev, K. Litasov, and D. Kilin “Thermal Equation of State of Solid Naphthalene to 13 GPa and 773 K: In Situ X-ray Diraction Study and First Principles Calculations” Journal of Chemical Physics 140, 164508 (2014)
(Impact Factor = 3.164)
17. J. Chen, A. Schmitz, T. Inerbaev, Q. Meng, S. Kilina, S. Tretiak, and Dmitri S. Kilin “FirstPrinciples Study of p-n-Doped Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved Emission” Journal of Physical Chemistry Letters (2013) 4, 29062913,
(Impact Factor = 9.542)
18. J. D. Gaynor, A. S. Karakoti, T. Inerbaev, S. Sanghavi, P. Nachimuthu, V. Shutthanandan, S.
Seal, and S. Thevuthasan “Enzyme-free Detection of Hydrogen Peroxide from Cerium Oxide
Nanoparticles Immobilized on Poly(4-vinylpyridine) SAMs” Journal of Materials Chemistry
B (2013) 1 34433450 (Impact Factor = 5.968)
19. Inerbaev T., Hoefelmeyer J., and Kilin D., “Photoinduced charge transfer from titania to
surface doping site” Journal of Physical Chemistry C (2013) 117 96739692 (Impact Factor
= 4.772)
20. K. Liu,T. M. Inerbaev, J. Korchowiec, and F. L. Gu, and Y. Aoki, “Geometry optimization
for large systems by the elongation method”, Theoretical Chemistry Accounts, (2012) 131:1277
(Impact Factor = 2.903)
21. L. Z. Kang,T. M. Inerbaev, B. Kirtman, and F. L. Gu “Alkali metal doping eect on static
rst hyperpolarizabilities of PMI chains”, Theoretical Chemistry Accounts 130 727737 (2011).
(Impact Factor = 2.903)
22. T. M. Inerbaev, F. L. Gu, H. Mizuseki and Y. Kawazoe “Theoretical Study of Solvent Eect on
the Structure, First Electronic Excited State and Nonlinear Optical Properties of Substituted
Stilbazolium Cations”, International Journal of Quantum Chemistry 111 780  787 (2011).
(Impact Factor = 1.302)
23. S. Ganopadhyay, A. E. Masunov, T. Inerbaev, J. Mesit, R. K. Guha, A. K. Sleiti, J. S. Kapat,
“Understanding oxygen vacancy migration and clustering in barium strontium cobalt iron
oxide”, Solid State Ionics 181 1067  1073 (2010). (Impact Factor = 2.741)
24. T. M. Inerbaev, S. Seal and A.E. Masunov “Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles”, Journal of Molecular
Modeling 16 1617  1623 (2010). (Impact Factor = 2.336).
25. T. M. Inerbaev, Y. Kawazoe and S. Seal, “Theoretical Calculations of Hydrogen Adsorption
by SnO2 (110) Surface: Eect of Doping and Calcination”, Journal of Applied Physics 107
104504 (2010). (Impact Factor = 2.072).
26. A. Vincent, T. M. Inerbaev, S. Babu, A.S. Karakoti, W.T. Self, A.E. Masunov and S. Seal,
“Tuning Hydrated Nanoceria Surfaces: Experimental/Theoretical Investigations of Ion Exchange and Implications in Organic and Inorganic Interactions”, Langmuir 26 7188  7198
(2010). (Impact Factor = 4.269).
27. T. M. Inerbaev, R. Sahara,H. Mizuseki, Y. Kawazoe, and T. Nakamura, “Reducible and nonreducible defect clusters in tin-doped indium oxide”, it Solid State Communications 150 18 
21 (2010) (Impact Factor = 1.979).
28. T. Inerbaev, A. E. Masunov, S. I. Khondaker, A. Dobrinescu, A.-V. Plamada, Y. Kawazoe, “Quantum Chemistry of Quantum Dots: Eects of Ligands and Oxidation”, Journal of Chemical Physics, 131 044106 (2009). (Impact Factor = 3.093). 7a, Y. Kawazoe,
“Quantum Chemistry of Quantum Dots: Eects of Ligands and Oxidation”, Journal of Chemical Physics, 131 044106 (2009). (Impact Factor = 3.093).
29. S. Gangopadhayay, T. Inerbaev, A. E. Masunov, N. Orlovskaya, “Structural Characterization
combined with the First Principles Simulations of Barium/ Strontium Ferrate/Cobaltate as
a Promising Material for SOFC”, ACS Applied Materials & Interfaces, 1 1512  1519 (2009). (Impact Factor = 6.723).
30. A. Vincent, S. Babu, E. Heckert, J. Dowding,; S. Hirst, T. Inerbaev, W. Self, C. Reilly, A.
Masunov, S. Seal, “Protonated nanoparticle surface governing ligand tethering and cellular targeting”, ACS Nano 3 1203  1211 (2009). (Impact Factor = 9.865).
31. S. Babu, R.Thanneeru, T. Inerbaev, R.Day, A.E. Masunov, A. Schulte and S. Seal “Dopantmediated oxygen vacancy tuning in ceria nanoparticles”, Nanotechnology, 20 085713 (2009). (Impact Factor = 3.652).
32. S. Saito, T. Inerbaev, H. Mizuseki, N. Igarashi, R. Note, and Y. Kawazoe, “Terahertz phonon in organic crystal studied by the rst-principles computation”, Journal of the Spectroscopical Society of Japan, 57 12  22 (2008).
33. T.M. Inerbaev, R. Sahara, H. Mizuseki, T. Nakamura, and Y. Kawazoe , “Interstitial Oxygen and Dopant Atoms Arrangement in Tin-Doped Indium Oxide”, Materials Transactions JIM, 48 666  669 (2007). (Impact Factor = 0.795).
34. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, R. Note, Y. Kawazoe, “Surface and bulklike phonon modes of Si(100) nanometer-thin lm”, Chemical Physics Letters, 433 86 – 90 (2006). (Impact Factor = 2.291).
35. T. M. Inerbaev, S. Saito, R. V. Belosludov, H. Mizuseki, M. Takahashi, Y Kawazoe, “Quadratic
Optical Nonlinearities of Extended Dipolar Ionic Complexes. Theoretical Study”, Journal of Chemical Physics, 125 234702 (2006). (Impact Factor = 3.093).
36. S. Saito, T. M. Inerbaev,H. Mizuseki, N. Igarashi, R. Note, Y. Kawazoe, “First principles calculation of terahertz vibrational modes of a disaccharide monohydrate crystal of lactose”, Japanese Journal of Applied Physics Part 2 Letters & Express Letters, 45 L1156-L1158 (2006).
(Impact Factor: 2.223)
37. T. M.Inerbaev, S. Saito, R. V. Belosludov, H. Mizuseki N. Igarashi, R. Note, Y. Kawazoe, “First-principles calculations of the far-infrared absorption spectrum of 4′-dimethylamino-Nmethyl-4-stilbazolium tosylate”, Chemical Physics Letters, 432 157  162 (2006). (Impact
Factor = 2.291).
38. T. M. Inerbaev, R. V. Belosludov, H. Mizuseki, M. Takahashi, Y Kawazoe, “Theoretical Study of Low-Lying Electronic Excitations in Ruthenium(II) Ammine Complexes”, Journal of Chemical Theory and Computation, 2 1325  1334 (2006). (Impact Factor = 4.804).
39. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, R. Node and Y. Kawazoe, “Terahertz Phonon Modes of an Intermolecular Network of Hydrogen Bonds in an Anhydrous β-DGlucopyranose Crystal”, Chemical Physics Letters, 423 439  444 (2006). (Impact Factor = 2.291).
40. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, Y. Kawazoe “Terahertz vibrational modes of crystalline salicylic acid by a numerical model using periodic density functional theory”, Japanese Journal of Applied Physics, 45(5A) 4170  4175 (2006). (Impact Factor = 1.138).
41. O.S. Subbotin, V.R. Belosludov, T.M. Inerbaev, R.V. Belosludov, Y. Kawazoe, “Modeling of the structure and vibrational properties of LDA, HDA, and VHDA amorphous ices”, Computational Material Science, 36, 253  257 (2006). (Impact Factor = 1.522).
42. V. R. Belosludov, T. M. Inerbaev, R. V. Belosludov , Y.Kawazoe and J. Kudoh, “Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal”, Computational Material Science, 36 17  25 (2006). (Impact Factor = 1.522).
43. T. M.Inerbaev, V. R.Belosludov, R. V.Belosludov, M. Sluiter, Y. Kawazoe, “Dynamics and equation of state of hydrogen clathrate hydrate as a function of cage occupation”, Computational Material Science, 36 229  233 (2006). (Impact Factor = 1.522).
44. T.M. Inerbaev, V.R. Belosludov, R.V. Belosludov, M. Sluiter, Y. Kawazoe, J.-I. Kudoh, “Theoretical Study of Clathrate Hydrates with Multiple Occupation”, Journal of Inclusion Phenomena and Macrocyclic Chemistry, 48 55 – 60 (2004). (Impact Factor = 1.165).
45. V. R. Belosludov, T.M. Inerbaev, R. V. Belosludov, Y.Kawazoe, “The Polaron in a One Dimensional C60 Crystal”, Physical Review B 67 155410 (2003). (Impact Factor = 3.475).
46. V.R. Belosludov, T.M. Inerbaev, N.D.Luzhkovskaya, Y. Kawazoe, “Elastic moduli and absolute stability limits of clathrate hydrates of structure I at positive and negative pressures”, Materials Transactions JIM, 42 2194  2200 (2001). (Impact Factor = 0.795).
47. E.V.Kholopov, T.M. Inerbaev, “Mean-eld peculiarities of the phase transition driven by a dipolar interaction”, Journal of Magnetism and Magnetic Materials, 185 131  133 (1998). (Impact Factor = 1.689).
48. E.V.Kholopov, T.M. Inerbaev, “Spatial modulation owing to non-local ferroelasticity”, Physics of the Solid State, 37 2755  2780 (1995). (Impact Factor = 0.721).

Papers (Non-ISI Journals)
1. O.S. Subbotin, T.M. Inerbaev, V.R. Belosludov, R.V. Belosludov, J.-I. Kudoh, Y. Kawazoe,
“Dynamical, thermodynamic and mechanical properties of gas hydrates of structures I and
II”, Russian Chemical Journal (Journal of Mendeleev Russian Chemical Society), 47 19  27,
2003 (in Russian).
2. V.R. Belosludov, T.M. Inerbaev, R.V. Belosludov, J.-I. Kudoh, Y. Kawazoe, “Absolute Stability Boundaries of Clathrate Hydrates of Cubic Structure II”, Journal of Supramolecular
Chemistry1, 2 377  383 (2002).
3. V.R. Belosludov, T.M. Inerbaev, O.S. Subbotin, R.V. Belosludov, Jun-ichi Kudoh, Y. Kawazoe, “Thermal expansion and lattice distortion of clathrate hydrates of cubic structures I and II”, Journal of Supramolecular Chemistry, 2 453  458 (2002).
4. V.R. Belosludov, T.M. Inerbaev, V.P. Shpakov, J.S. Tse, R.V. Belosludov, Y. Kawazoe, “Elastic moduli and stability boundaries of ices and clathrate hydrates of cubic structure I”, Russian Chemical Journal (Journal of Mendeleev Russian Chemical Society), 45 45  50 (2001) (in
Russian).

Chapter in Book
1. S. Pillai, T. Fischer, and T. Clikeman, J. Esbenshade, C. Berdanier, H. Rohwer, M. Jastram,
W. Kang, C. Balasanthiran, C. Spanjers, T.M. Inerbaev, D. Kilin, R. Rioux, J. Hoefelmeyer
Single site metal ions on the surface of TiO2 nanorods – a platform for theoretical and experimental investigation In: Surface Chemistry for Photocatalysis, D. Kilin, editor, ACS, 2015, Chapter 6, pp. 137-149. DOI: 10.1021/bk-2015-1196.ch006
2. T.M. Inerbaev, R. Sahara, H. Mizuseki, Y. Kawazoe, and T. Nakamura Theoretical Modeling of Oxygen and Water Adsorption on Indium Oxide (111) Surface In: Surface Chemistry for Photocatalysis, D. Kilin, editor, ACS, 2015, Chapter 4, pp 103-116. DOI: 10.1021/bk-2015-
1196.ch004
3. A. A. Pomeransky, V. R. Belosludov, and T.M. Inerbaev Nucleation Mechanism of Clathrate Hydrates In: Advances in the Study of Gas Hydrates, C. E. Taylor, J. Kwan, editor, Springer, 2004, p.173-184.

Conference Proceedings
1. Shuping Huang, Talgat M. Inerbaev, Dmitri S. Kilin, “Excited State Non-Adiabatic Dynamics
Simulation Of Ru Cluster Interfacing Anatase TiO2 (101) Surface And Liquid Water” Prepr. Pap.-Am. Chem. Soc., Div. Energy Fuels Chem. 2014, 59(2), 923-924.
2. Talgat M. Inerbaev, Dmitri S. Kilin, James Hoefelmeyer, “Dissipative Charge Carrier Dynamics For Photocatalysis” Prepr. Pap.-Am. Chem. Soc., Div. Energy Fuels Chem. 2012, 57(2), 429
3. Talgat M. Inerbaev, Dmitri S. Kilin, James Hoefelmeyer, “Atomistic Simulation Of Charge Transfer At Semiconductor Surfaces” Prep. Pap.-Am. Chem. Soc., Div. Fuel Chem. 2012, 57 (1), 729
4. Talgat M. Inerbaev, Dmitri S. Kilin, James Hoefelmeyer “Atomistic Simulation of Dissipative Charge Carrier Dynamics for Photocatalysis”, Materials Research Society Symposium Proceeding. Volume 1390 DOI: 10.1557/opl.2012.851, Denver, Colorado, USA, 2012.
5. T. M.Inerbaev, R.V. Belosludov, H. Mizuseki, M. Takahashi, Y. Kawazoe, “Far-Infrared Absorption of DAST: Theoretical Study”, Proceeding of the Infrared and Millimeter Waves and 13th International Conference on Terahertz Electronics,2005. IRMMW-THz 2005. The Joint
30th International Conference. Volume 1 pp.178 -179. Williamsburg, Virginia, September 19 – 23, 2005.
6. M. Sluiter, T. M. Inerbaev, R. V. Belosludov, Y. Kawazoe, O. S. Subbotin, and V. R. Belosludov, “Theoretical Study of Hydrogen Clathrate Hydrates”, Proceedings of the Firth International Conference on Gas Hydrates Tronheim, Norway, 2005, June 13  16, Volume 5 Thermodynamic Aspects, pp.1467 -1475, paper ref. 5003.
7. O.S. Subbotin, T.M. Inerbaev, V.R. Belosludov, R.V. Belosludov, Y. Kawazoe, J.S. Tse,
“Structure and Dynamics of Amorphous Ices”, IXth International Seminar on Inclusion Compounds, Novosibirsk, Russia, June 23  27, 2003, pp.100 -102.
8. V. R. Belosludov, T.M.Inerbaev, R.V. Belosludov, Y.Kawazoe, “Electronic structure of selflocalized excitons in one dimensional crystal”, The 4th International Conference on Intelligent Processing and Manufacturing of Materials, IPMMÂ 03, May 18  23, 2003, Sendai, Japan,
pp. 31 – 42
9. V. R. Belosludov, T.M.Inerbaev, R.V. Belosludov, M. Sluiter, Y.Kawazoe, J.Kudoh, “Theoretical Study of Clathrate Hydrates with Multiple Occupation”, The 4th The 4th International Conference on Intelligent Processing and Manufacturing of Materials, IPMMÂ 03, May 18 
23, 2003, Sendai, Japan, pp. 881 – 889
10. V.R.Belosludov, T.M.Inerbaev, O.S.Subbotin, R.V.Belosludov, Y.Kawazoe, “Inuence of guest
molecule size on the thermal expansion of clathrate hydrates of cubic tructures I and II”, Proceedings of the Fourth International Conference on Gas Hydrates, Yokohama, Japan, 2002, p.599 – 603.
11. V.R.Belosludov, T.M.Inerbaev, R.V.Belosludov, Y.Kawazoe, “Elastic moduli and mechanical
stability of clathrate hydrates of cubic structure II”, Proceedings of the Fourth International Conference on Gas Hydrates, Yokohama, Japan, 2002, pp.701 – 705