• Hayriyan, L.; Tovmasyan, A.; Grigoryan, A.; Ghazaryan, K.; Biondi, B.; Dallakyan, O. L.; Chobanyan, M. S.; Zakaryan, H.; Saghyan, A.; Mkrtchyan, A. Glaser Heterocoupling Reaction for the Synthesis of Enantiomerically Enriched Unnatural α-Amino Acids Incorporating Asymmetric Diyne Moieties: Mechanistic Insights and Optimization. ACS Omega. 2025
  https://pubs.acs.org/doi/10.1021/acsomega.4c10524
• Zeng, L.; Li, C.; Huang, W.; Zhang, J.; Umar, Z.; Piyanzina, I.I.; Bokshyts, Y.; Abdurakhimov, B.A.; Chen, P.; Zhang, X. Realization of Mn6+ NIR-II broadband emission in BaCrO4 and its nanolization via liquid-solid method. Ceramics International. 2025, (In press).
  https://doi.org/10.1016/j.ceramint.2025.05.039
• Khajavian, M.; Piyanzina, I.; Tayurskii, D.A.; Nedopekin, O.V.; Vatanpour, V.; Ismail, S. Phosphonic acid-functionalized g-C3N4 nanosheets for chromium (Cr6+) adsorption from aqueous solutions: Experimental insights and density functional theory calculations. Inorg. Chem. Commun. 2025, 174, 113971.
  https://doi.org/10.1016/j.inoche.2025.113971
• Ahmad, S.; Ullah, S.S.; Din, H.U.; Piyanzina, I.; Nguyen, C.Q. First-principles design of GaN–VHC (H= Cl, Br; C= Se, Te) van der Waals heterostructures for advanced optoelectronic applications. RSC advances. 2025,15, 13076-13085.
  https://doi.org/10.1039/D4RA08190K
• Piyanzina, I.; Burganova, R.; Kamashev, A.A.; Mamin, R. F. Magnetoelectric and spin-lattice effects in Fe/BaTiO3 heterostructure: non-collinear DFT calculations. Magnetic Resonance in Solids. EJ. 2025, 27, 25203 (13 pp).
  https://doi.org/10.26907/mrsej-25203 (will be accessible soon)

• 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.

• 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

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.

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.