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    • YSU Faculties and Educational Centers
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      • Faculty of Journalism
      • Faculty of Informatics and Applied Mathematics
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      • Research Center for Chemistry
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      • Research Center for the Institute of Pharmacy
    • Scientific and Educational Centers
      • Observatory
      • Scientific and Educational Center for Control and Monitoring of the Quality of Medicines
      • Specialized cabinet-laboratory for the Design of Very Large Integrated Circuits (Synopsis)
      • Legal Clinic
      • Center for Applied Psychology
      • Research Center-Library of Greek Studies
      • Innovation Center for Microbial Biotechnology and Biofuels
      • Russian Center
      • Center for Russian Studies
      • Distance Learning Laboratory of Sociology
    • Column Wrapper
      • Banner
    • Administrative Divisions of YSU
      • Academic Secretary
      • Center for Doctoral Education
      • General Division
      • YSU History Museum
      • Department of Energy System Operation
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      • Human Resources Department
      • Center for Admissions and Affairs with Applicants
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CMS Lab publications, 2024

  • Hunanyan, A.; Petrosyan, N.; Zakaryan, H. Applied Surface Science Gas Sensing Properties of Two Dimensional Tin Oxides : A DFT Study. Appl. Surf. Sci. 2024, 672, 160814. https://doi.org/10.1016/j.apsusc.2024.160814.
  • Hovhannisyan, A. M.; Tovmasyan, A. S.; Mkrtchyan, A. F.; Ghazaryan, K. R.; Minasyan, E. V.; Dallakyan, O. L.; Chobanyan, M. S.; Zakaryan, H.; Roviello, G. N.; Saghyan, A. S. Synthesis and Evaluation of New Mono- and Binuclear Salen Complexes for the Cα-Alkylation Reaction of Amino Acid Substrates as Chiral Phase Transfer Catalysts. Mol. Catal. 2024, 569, 114618. https://doi.org/10.1016/j.mcat.2024.114618.
  • Tantardini, C.; Zakaryan, H. A.; Han, Z.; Altalhi, T.; Levchenko, S. V; Kvashnin, A. G.; Yakobson, I. Material Hardness Descriptor Derived by Symbolic Regression. J. Comput. Sci. 2024, 82, 102402. https://doi.org/10.1016/j.jocs.2024.102402.
  • Beletsan, O. B.; Gordiy, I.; Lunkov, S. S.; Kalinin, M. A.; Alkhimova, L. E.; Nosach, E. A.; Ilin, E. A.; Bespalov, A. V.; Dallakyan, O. L.; Chamkin, A. A.; Prolomov, I. V.; Zaripov, R. A.; Pershin, A. A.; Protsenko, B. O.; Rusalev, Y. V.; Oganov, R. A.; Kovaleva, D. K.; Mironov, V. A.; Dotsenko, V. V.; Genaev, A. M.; Sharapa, D. I.; Tikhonov, D. S. From a Humorous Post to a Detailed Quantum-Chemical Study: Isocyanate Synthesis Revisited. Phys. Chem. Chem. Phys. 2024, 26 (18), 13850–13861. https://doi.org/10.1039/d3cp04654k.

CMS Lab publications, 2022

  • Hunanyan, A. A.; Aroutiounian, V. M.; Zakaryan, H. A. Computational Search and Stability Analysis of Two-Dimensional Tin Oxides. J. Phys. Chem. C 2022, 126 (9), 4647–4654. https://doi.org/10.1021/acs.jpcc.1c10252.
  • Chepkasov, I. V; Sukhanova, E. V; Kvashnin, A. G.; Zakaryan, H. A.; Aghamalyan, M. A.; Mamasakhlisov, Y. S.; Manakhov, A. M.; Popov, Z. I.; Kvashnin, D. G. Computational Design of Gas Sensors Based on V3S4 Monolayer. Nanomaterials 2022, 12 (5). https://doi.org/10.3390/nano12050774
  • Sukhanova, E. V; Kvashnin, A. G.; Bereznikova, L. A.; Zakaryan, H. A.; Aghamalyan, M. A.; Kvashnin, D. G.; Popov, Z. I. 2D-Mo3S4 Phase as Promising Contact for MoS2. Appl. Surf. Sci. 2022, 589, 152971. https://doi.org/https://doi.org/10.1016/j.apsusc.2022.152971.
  • Aghamalyan, M. A.; Aroutiounian, V. M.; Mamasakhlisov, E. S.; Sukhanova, E. V; Kvashnin, A. G.; Popov, Z. I.; Zakaryan, A. A. Adsorption of Hydrogen Peroxide on Two-Dimensional Transition Metal Chalcogenides. J. Contemp. Phys. (Armenian Acad. Sci. 2022, 57 (2), 170–173.  https://doi.org/10.3103/S1068337222020037.
  • Sukhanova, E. V; Kvashnin, A. G.; Agamalyan, M. A.; Zakaryan, H. A.; Popov, Z. I. Map of Two-Dimensional Tungsten Chalcogenide Compounds (W–S, W–Se, W–Te) Based on USPEX Evolutionary Search. JETP Lett. 2022, 115 (5), 292–296. https://doi.org/10.1134/S0021364022100162
  • Aghamalyan, M.A. Investigation of Carbon Dioxide Interaction with Transition Metal Dichalcogenides by First Principles. J. Contemp. Phys. 57, 166–169 (2022). https://doi.org/10.3103/S1068337222020025

CMS Lab publications, 2021

Hunanyan, A. A. Interaction of Water Molecule with Two-Dimensional Tin Dioxide. J. Contemp. Phys. 2021, 56 (3), 265–268. https://doi.org/10.3103/S106833722103021X.

Publications before the creation of the laboratory, 2015-2020

2020

  • Kvashnin, A.; Tantardini, C.; Zakaryan, H.; Kvashnina, Y.; Oganov, A. Computational Search for New W–Mo–B Compounds. Chem. Mater. 2020, 32 (16), 7028–7035. https://doi.org/10.1021/acs.chemmater.0c02440.
  • Aghamalyan, M. A.; Hunanyan, A. A.; Aroutiounian, V. M.; Aleksanyan, M. S.; Sayunts, A. G.; Zakaryan, H. A. First-Principles Study of the Interaction of H2O2 with the SnO2 (110) Surface. J. Contemp. Phys. ( Armen. Acad. Sci. ) 2020, 55 (3), 235–239. https://doi.org/10.3103/S1068337220030020.
  • Aleksanyan, M. S.; Sayunts, A. G.; Zakaryan, A. A.; Harutyunyan, V. M. Investigations of Sensors for Detection of Hydrogen Peroxide Vapors under the Influence of UV Illumination. J. Contemp. Phys. 2020, 55 (3), 205–212. https://doi.org/10.3103/S1068337220030032.
  • Aleksanyan, M. S.; Sayunts, A. G.; Zakaryan, A. A.; Aroutiounian, V. M.; Arakelyan, V. M.; Shakhnazaryan, G. E. Influence of UV Rays on the Volt-Capacity Characteristic of SnO2:Co Sensor of Vapors of Hydrogen Peroxide. J. Contemp. Phys. 2020, 55 (2), 151–156. https://doi.org/10.3103/S1068337220020048.

2019

  • Xie, C.; Zhang, Q.; Zakaryan, H. A.; Wan, H.; Liu, N.; Kvashnin, A. G.; Oganov, A. R. Stable and Hard Hafnium Borides: A First-Principles Study. J. Appl. Phys. 2019, 125 (20), 205109. https://doi.org/10.1063/1.5092370.
  • Hunanyan, A. A.; Aghamalyan, M. A.; Aroutiounian, V. M.; Zakaryan, H. A. Formation Energy of Intrinsic and Impurity Defects in Tin Dioxide. J. Contemp. Phys. ( Armen. Acad. Sci. ) 2019, 54 (3), 282–286. https://doi.org/10.3103/S1068337219030083.

2018

  • Kvashnin, A. G.; Zakaryan, H. A.; Zhao, C.; Duan, Y.; Kvashnina, Y. A.; Xie, C.; Dong, H.; Oganov, A. R. New Tungsten Borides, Their Stability and Outstanding Mechanical Properties. J. Phys. Chem. Lett. 2018, 9 (12), 3470–3477. https://doi.org/10.1021/acs.jpclett.8b01262.

2017

  • Zakaryan, H.; Aroutiounian, V. Investigation of Cobalt Doped Tin Dioxide Structure and Defects: Density Functional Theory and Empirical Force Fields. J. Contemp. Phys. 2017, 52 (3), 227–233. https://doi.org/10.3103/S1068337217030070.
  • Zakaryan, H. A.; Kvashnin, A. G.; Oganov, A. R. Stable Reconstruction of the (110) Surface and Its Role in Pseudocapacitance of Rutile-like RuO2. Sci. Rep. 2017, 7 (1), 10357. https://doi.org/10.1038/s41598-017-10331-z.

2016

  • Zakaryan, H. Adsorption of the H and H2O on SnO2 Surfaces in an O2 Environment: Density Functional Theory Study. Armen. J. Phys. 2016, 9 (4), 283–293. link

2015

  • Zakaryan, A. A.; Aroutiounian, V. M. Influence of Humidity on the Graphene Band Gap. J. Contemp. Phys. (Armenian Acad. Sci. 2015, 50 (3), 263–267. https://doi.org/10.3103/s106833721503007x.
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