13) Li, Ch.; Zeng, L.; Piyanzina, I.I.; Hong, Z.; Xie W.; Chen, P; Zhou, L.; Zhou, Ch.; Pan, J; Liu, W.; Ren, W.; Zhang, X.; Site preference identification and crystal field analysis of high-efficient and thermal-stable NIR-I emission in NaAl11O17:Fe3+: experimental and DFT investigation. Progress in Solid State Chemistry, 2025, 100551. https://doi.org/10.1016/j.progsolidstchem.2025.100551 (Q1)

12) Grigoryan, S.; Petrosyan, N.; Kolotyan, G.; Kozmanyan, A.; Varazdat, A.; Zakaryan, H.; Schöning, M. J.; Asatryan, A.; Khachatryan, H.; Accelerated Composition Optimization of Hybrid Perovskites via Data-Driven Materials Design, DFT Calculations and Synthesis. Materials & Design, 2025, 260, 114902. https://doi.org/10.1016/j.matdes.2025.114902 (Q1)

11) Mousaabadi, K. Z.; Ceccato, M.; Jouypazadeh, H.; Nielsen, L. P.; Marshall, I. P. G.; Daasbjerg, K. Cable bacteria-inspired Hemin-Nickel coordination polymers with carbon nanotubes for enhanced oxygen evolution. ElectroChim. Acta. 2025, 542, 147484, https://doi.org/10.1016/j.electacta.2025.147484 (Q1)

10) Dallakyan, O. L.; Maltsev, A. P.; Chepkasov, I. V; Aghamalyan, M. A.; Hunanyan, A. A.; Petrosyan, N. Z.; Chobanyan, M. S.; Sahakyan, M. T.; Khachatryan, L. G.; Oganov, A. R.; Zakaryan, H. A.; Computational Screening for Novel Solid-State Electrolytes in Li3MX6 Composition. J. Energy Chem. 2026, 112, 495–504.        https://doi.org/10.1016/j.jechem.2025.08.047  (Q1)

9) 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  (Q1)

8) 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, 51, 33045-33055. https://doi.org/10.1016/j.ceramint.2025.05.039 (Q1)

7) 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 (Q1)

6) 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 (Q1)

5) 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 (Q4)

4) Ahmad, Sh.; Piyanzina, I.; Ud Din, H. Design and strain engineering of stable 2D TiSi₂N₄ photocatalyst: first-principles insights into water splitting and visible-light absorption. Computational and Theoretical Chemistry. 2025, 1253, 115415.  https://doi.org/10.1016/j.comptc.2025.115415 (Q2)

3) Piyanzina, I.; Burganova, Nedopekin, O.V.; Kaviani, S.; Zakaryan, H. A DFT study on18-crown-6-like-N8 structure as a material for metal-ions storage: stability and performance. Sustainable Energy & Fuels. 2025,  9, 5075 - 5084.  https://doi.org/10.1039/D5SE00333D (Q1)

2) Shamsieva, A.; Evseev, A.; Kaviani, S.; Nedopekin, O.V.; Zakaryan, H.; Piyanzina, I.I. DFT analysis of furan-based covalent organic framework as electrode materials for lithium and calcium ion batteries. Computational and Theoretical Chemistry. 2025, 1253, 115445.  https://doi.org/10.1016/j.comptc.2025.115445 (Q2) 

1) Piyanzina, I.I.; Burganova, R.M.; Zakaryan, H.; Minnegulova, Z.I.; Yanilkin, I.V.; Gumarov A.I.  DFT investigation of magnetocrystalline anisotropy in Fe, Co, Pd0.95Co0.05, and Pd0.95Fe0.05  systems: from bulk to thin-films. Eur. Phys. J. Plus. 2025, 140, 949. https://doi.org/10.1140/epjp/s13360-025-06884-y  (Q2) 

• 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. (Q1)
• 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. (Q1)
• 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. (Q1)
• 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. (Q1)

• 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. (Q1)
• 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  (Q1)
• 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. (Q1)
• 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. (Q4)
• 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 (Q3)
• 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 (Q4)

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.  (Q4)

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. (Q1)
• 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. (Q4)
• 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. (Q4)
• 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. (Q4)

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. (Q1)
• 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. (Q4)

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. (Q1)

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. (Q4)
• 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. (Q1)

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. (Q4)