• Burganova R.M, Umar Z, Nedopekin O.V, Complex investigation of XF3(X = Gd, Tb, Dy, Ho and Er) fluorides under pressure: An ab-initio perspective//Computational Materials Science. - 2025. - Vol.246, Is.. - Art. №113428.
• Khajavian M, Piyanzina I, Tayurskii D.A, Nedopekin O, Phosphonic acid-functionalized g-C3N4 nanosheets for chromium (Cr6+) adsorption from aqueous solutions: Experimental insights and density functional theory calculations//Inorganic Chemistry Communications. - 2025. - Vol.174, Is.. - Art. №113971.
• Kaviani S, Shamsieva A, Piyanzina I, Nedopekin O, Enhanced anodic performance of CTF0 monolayer for Li-ion batteries through F and Si co-doping: A DFT insight//Colloids and Surfaces A: Physicochemical and Engineering Aspects. - 2025. - Vol.705, Is.. - Art. №135752.

• Kaviani S, Khajavian M, Piyanzina I, Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen//Journal of Molecular Graphics and Modelling. - 2024. - Vol.126, Is.. - Art. №108647.
• Khajavian M, Kaviani S, Piyanzina I, Zn-decorated S,P,B co-doped C2N nanosheet for ibuprofen adsorption: Experimental and density functional theory calculation//Colloids and Surfaces A: Physicochemical and Engineering Aspects. - 2024. - Vol.680, Is.. - Art. №132702.
• Khajavian M, Kaviani S, Piyanzina I, Amide-functionalized g-C3N4 nanosheet for the adsorption of arsenite (As3+): Process optimization, experimental, and density functional theory insight//Colloids and Surfaces A: Physicochemical and Engineering Aspects. - 2024. - Vol.690, Is.. - Art. №133803.
• Kaviani S, Piyanzina I, Nedopekin O.V, A DFT-based design of B/N/P-co-doped oxo-triarylmethyl as a robust anode material for magnesium-ion batteries//Journal of Power Sources. - 2024. - Vol.604, Is.. - Art. №234425.
• Khajavian M, Kaviani S, Piyanzina I, Nedopekin O, Amide-functionalized g-C 3 N 4 nanosheet for the adsorption of arsenite (As 3+): Process optimization, experimental, and density functional theory insight//COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS. - 2024. - Vol.690, Is.. - Art. №133803.
• Piyanzina I.I, Mamin R.F, Nedopekin O.V, DFT investigation of magneto-electric coupling at the antiferromagnetic/ferroelectric interfaces: LaMnO3/XTiO3 (X=Ba, Pb) heterostructure//Magnetic Resonance in Solids. - 2024. - Vol.26, Is.1. - Art. №24106.
• Wicaksono Y, You J.-Y, Gu B, Giant Rashba spin-orbit coupling on light-element polar superlattices//Physical Review B. - 2024. - Vol.110, Is.22. - Art. №L220408.
• Kaviani S, Piyanzina I, Tayurskii D.A, Nedopekin O, A DFT modeling of 4-cyclohexene-1,3-dione embedded in covalent triazine framework as a stable anode material for Li-ion batteries//Materials Chemistry and Physics. - 2024. - Vol.322, Is.. - Art. №129592.
• Akhmerov R.F, Piyanzina I.I, Nedopekin O.V, A neural-network potential for aluminum//Computational Materials Science. - 2024. - Vol.244, Is.. - Art. №113159.
• Piyanzina II, Mamin RF, Nedopekin OV, DFT investigation of magneto-electric coupling at the antiferromagnetic/ferro electric interfaces: LaMnO 3 /XTiO 3 (X=Ba, Pb) heterostructure//MAGNETIC RESONANCE IN SOLIDS. - 2024. - Vol.26, Is.1. - Art. №24106.
• Kaviani S, Tayurskii DA, Nedopekin OV, Unveiling potential of thiophene-functionalized C3 N3 nanosheet as an anode for Li-ion batteries: A DFT-D3 study//INORGANIC CHEMISTRY COMMUNICATIONS. - 2024. - Vol.165, Is.. - Art. №112491.
• Gumarova I.I, Gumarov A.I, Yanilkin I.V., Study of the Influence of Ferromagnetic Impurity Concentration on Magnetic Properties of Binary Palladium-Cobalt Alloy//Journal of Surface Investigation. - 2024. - Vol.18, Is.3. - P.526-529.
• Burganova R.M, Kaviani S, Piyanzina I.I, Molecular design and characterization of the PANI/yttrium oxide multifunctional nanocomposite material//Computational and Theoretical Chemistry. - 2024. - Vol.1241, Is.. - Art. №114904.
• Kaviani S, Tayurskii D.A, Nedopekin O.V, Unveiling potential of thiophene-functionalized C3N3 nanosheet as an anode for Li-ion batteries: A DFT-D3 study//Inorganic Chemistry Communications. - 2024. - Vol.165, Is.. - Art. №112491.

• Evseev A.A, Piyanzina I.I, Nedopekin O.V, Ab initio investigation of Bi/BaTiO3 and Bi/PbTiO3 heterostructures for spintronic applications//Ferroelectrics. - 2023. - Vol.605, Is.1. - P.27-35.
• Saidakhmetov P, Piyanzina I, Baiman G, The glass transition temperature investigation of polymers by molecular dynamic simulations//BULLETIN OF THE UNIVERSITY OF KARAGANDA-PHYSICS. - 2023. - Vol.4, Is.112. - P.57-64.
• Sharifullina Y.I, Gumarova I.I, Mamin R.F, Investigation of Heterostructures Based on Hafnium Oxide//Bulletin of the Russian Academy of Sciences: Physics. - 2023. - Vol.87, Is.4. - P.504-509.
• Zagidullina A.E, Gumarova I.I, Evseev A.A, Ab Initio Study of the Electronic Properties of a BaTiO3/Si Heterostructure//Bulletin of the Russian Academy of Sciences: Physics. - 2023. - Vol.87, Is.4. - P.488-491.
• Gumarova I.I, Mamin R.F., Effect of Oxygen Vacancies on the Electronic Properties of the LaMnO3/BaTiO3 Heterostructure//Bulletin of the Russian Academy of Sciences: Physics. - 2023. - Vol.87, Is.4. - P.477-481.
• Shamsieva Aigul, Evseev Alexander, Piyanzina Irina, Molecular Dynamics Modeling for the Determination of Elastic Moduli of Polymer-Single-Walled Carbon Nanotube Composites//INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. - 2023. - Vol.24, Is.14. - Art. №11807.
• Khajavian M., Kaviani S., Piyanzina I., Single and binary heavy metal adsorption using alginic acid structure: Experimental and density functional theory investigations//Journal of Water Process Engineering. - 2023. - Vol., Is.. - P.7,34-7.
• Shamsieva Aigul, Piyanzina Irina, Minisini B, Amorphous cis-1,4-polybutadiene P-V-T properties from atomistic simulations//JOURNAL OF MOLECULAR MODELING. - 2023. - Vol.29, Is.8. - Art. №249.
• Kaviani S, Piyanzina I, Nedopekin O.V, First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries//Computational and Theoretical Chemistry. - 2023. - Vol.1228, Is.. - Art. №114246.
• Shamsieva A, Evseev A, Piyanzina I, Molecular Dynamics Modeling for the Determination of Elastic Moduli of Polymer?Single-Walled Carbon Nanotube Composites//International Journal of Molecular Sciences. - 2023. - Vol.24, Is.14. - Art. №11807.
• Shamsieva A, Piyanzina I, Minisini B., Amorphous cis-1,4-polybutadiene P?V-T properties from atomistic simulations//Journal of Molecular Modeling. - 2023. - Vol.29, Is.8. - Art. №249.
• Piyanzina I, Evseev A, Evseev K, Advantages of Ferroelectrics as a Component of Heterostructures for Electronic Purposes: A DFT Insight//Materials. - 2023. - Vol.16, Is.20. - Art. №6672.
• Saidakhmetov P, Piyanzina I, Faskhutdinova A, Ab Initio Magnetic Properties Simulation of Nanoparticles Based on Rare Earth Trifluorides REF3 (RE = Tb, Dy, Ho)//Crystals. - 2023. - Vol.13, Is.10. - Art. №1487.
• Abe S, Aganov A.V, Akchurin A.D, et al Professor Dmitry Albertovich Tayursky//Magnetic Resonance in Solids. - 2023. - Vol.25, Is.3. - Art. №23300.
• Gumarova I.I, Evseev K.V, Kamashev A.A, Study of the Effect of Inverse Magnetostriction in Ferromagnet/Ferroelectric Heterostructures Using Ab Initio Calculations//Crystallography Reports. - 2023. - Vol.68, Is.5. - P.806-812.
• Kaviani S, Piyanzina I, Nedopekin O.V, A DFT-D3 investigation on Li, Na, and K decorated C6O6Li6 cluster as a new promising hydrogen storage system//International Journal of Hydrogen Energy. - 2023. - Vol., Is.. - .

• Gumarova I.I. Heterostructures composed of TMO: ab initio investigation / I.I. Gumarova // RIKEN-KFU 3rd Joint Symposium: Book of Abstracts. - 2021. - Pp. 58-59.
  RIKEN_KFU_WebAbstracts_43_45_.pdf
• Korableva, A.; Piyanzina, I.; Gumarov, A.; Yanilkin, I.; Khaibullin, R. Impurity Ferromagnetism of Pd-Fe and Pd-Co Alloys: Ab Initio vs. Experiment. Mater. Proc. 2022, 9, 22. https://doi.org/10.3390/materproc2022009022
  F_MaterProc_2022_9_22__Korableva.pdf
• Kaviani S, Tayurskii D.A, Nedopekin O.V, Piyanzina I.I. DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet//Journal of Molecular Liquids. - 2022. - Vol.365, Is.. - Art. №120131.
  F_2022_Sadegh_Q1.pdf
  2022_Sadegh_Q1.pdf
• Kaviani S, Tayurskii D.A, Nedopekin O.V, DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications//Journal of Physics and Chemistry of Solids. - 2022. - Vol.170, Is.. - Art. №110949.
• Zagidullina A, Piyanzina I, Jagli?i? Z, DFT Insight into Conductive and Magnetic Properties of Heterostructures with BaTiO3 Overlayer//Materials. - 2022. - Vol.15, Is.23. - Art. №8334.
• Piyanzina I. Toward the ferroelectric field-effect transistor on BaTiO3/LaMnO3 heterostructure: DFT investigation / I. Piyanzina, R. Mamin // Journal of Materials Science. — 2022. — P. 1-10.
  F_2022_Materials_Science.pdf
• DFT Insight into Conductive and Magnetic Properties of Heterostructures with BaTiO3 Overlayer / A. Zagidullina, I. Piyanzina, I., Z. Jagličić, V. Kabanov, R. Mamin // Materials. — 2022. — V. 15, no. 23. — Art.no. 8334.
  2022_materials_MDPI.pdf
• Piyanzina I. Electronic and Magnetic Properties of the BaTiO3/LaMnO3 Interface: a DFT Study / I. Piyanzina, R. Mamin // Journal of Superconductivity and Novel Magnetism (Springer). — 2022. — V. 35. — P. 2225–2229.
  F_2022_LMO_BTO_supercondictivity_and_magnetism.pdf
• Kaviani S, Piyanzina I.I, Nedopekin O.V, Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study//Materials Today Communications. - 2022. - Vol.33, Is.. - Art. №104851.

• Piyanzina I, Gumarov A, Khaibullin R, Tagirov L, Ab initio investigation of impurity ferromagnetism in the Pd1-xFex alloys: Concentration and position dependences//Crystals. - 2021. - Vol.11, Is.10. - Art. №1257.
• Piyanzina I.I, Pavlov D.P, Jagli?i? Z, Structural and magnetic properties of ferroelectric/dielectric BaTiO3/LaMnO3 and BaTiO3/SrTiO3 heterostructures//Ferroelectrics. - 2021. - Vol.575, Is.1. - P.144-150.

• Kabanov V. V., Piyanzina I. I., Lysogorskiy Yu V, Ab initio investigation of electronic and magnetic properties of antiferromagnetic/ferroelectric LaMnO3/BaTiO3 interface//MATERIALS RESEARCH EXPRESS. - 2020. - Vol.7, Is.5. - Art. №55020.

• Piyanzina I.I, Eyert V, Lysogorskiy Y.V, Oxygen vacancies and hydrogen doping in LaAlO 3 /SrTiO 3 heterostructures: electronic properties and impact on surface and interface reconstruction//Journal of physics. Condensed matter : an Institute of Physics journal. - 2019. - Vol.31, Is.29. - P.295601-.
  F_Piyanzina_JPCM_31_295601_2019.pdf
• Piyanzina I.I, Pavlov D.P, Zagidullin R.R, Structural and electronic properties of heterointerface composed of non-polar oxides: SrTiO3 and ferroelectric BaTiO3//Ferroelectrics. - 2019. - Vol.542, Is.1. - P.7-12.
• Mamin R.F, Pavlov D.P, Piyanzina I.I, Tailoring quasi-two-dimensional high conductivity and superconductivity areas at the interfaces of ferroelectric/dielectric heterostructures//IOP Conference Series: Materials Science and Engineering. - 2019. - Vol.699, Is.1. - Art. № 012026.
• Lysogorskii Y.V, Piyanzina I.I, Pavlov D.P, Structural, electronic, and magnetic properties of ferroelectric/dielectric heterostructures//IOP Conference Series: Materials Science and Engineering. - 2019. - Vol.699, Is.1. - Art. № 012025.
• Lysogorskii Y.V, Piyanzina I.I, Leontyev A.V, Structural, electronic, and optical properties of heterointerface based on antiferromagnet LaMnO3 and ferroelectrics isostructural to BaTiO3//Ferroelectrics. - 2019. - Vol.541, Is.1. - P.74-78.

• Kabanov I.I. Toward High Temperature Quasi-two-dimensional Superconductivity / V.V. Kabanov, I.I. Piyanzina, D.A. Tayurskii, R.F. Mamin // arXiv preprint arXiv:1802.08569. – 2018.
  ArXiv_Superconductivity.pdf
• Piyanzina I.I. Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction / I.I. Piyanzina, V. Eyert, Yu. V. Lysogorskiy et al. // arXiv:1803.01382v1. – 2018.
  F_ArXiv_PaperDefects.pdf
• Electronic properties of a two-dimensional electron gas at the interface between transition metal complex oxides / I. I. Piyanzina, Yu. V. Lysogorskiy, D. A. Tayurskii, R. F. Mamin // Bulletins of Russian Academy of Science: Physics. – 2018. — V. 82, — no. 3. — Рp. 234-237.
  F_BRAS234.pdf
• Piyanzina I.I, Lysogorskiy Y.V, Tayurskii D.A, Electronic Properties of a Two-Dimensional Electron Gas at the Interface between Transition Metal Complex Oxides//Bulletin of the Russian Academy of Sciences: Physics. - 2018. - Vol.82, Is.3. - P.234-237.
  F_BRAS234.pdf
• Piyanzina I. Structural and electronic properties of heterointerfaces composed of ferroelectric oxides / I. Piyanzina, R. Zagidullin, R. Mamin // European Conference on Applications of Polar Dielectrics, June 25-28 Moscow, Russia. - 2018.
  p21.pdf
• Zagidullin R. Heterointerfaces Composed of Complex Ferroelectric Oxides / R.Zagidullin, I. Piyanzina, D. Tayurskii, R. Mamin // Abstracts of the international conference «MODERN DEVELOPMENT OF MAGNETIC RESONANCE« Kazan, Russia, SEPTEMBER 24–28, 2018. - Pp. 213.
  p217.pdf
• Piyanzina, I. Magnetic Properties of LaAlO3/SrTiO3 Heterostructure Modelled on a Supercomputer / I. Piyanzina, V. Eyert, T. Kopp, D. Tayurskii // SUPERCOMPUTING FRONTIERS AND INNOVATIONS. - 2018. - Vol. 5. - № 3. P. 88-92.
  SuperComp_2018.pdf
• Pavlov D.P. Electrical properties of heterointerfaces composed of complex ferroelectric oxides: an experimental investigation / D.P. Pavlov, R.R. Zagidullin, I.I. Piyanzina, A.A. Kamashev, D.A. Tayurskii, R.F. Mamin // Scanning Probe Microscopy. Abstract Book of International Conference (Ekaterinburg, August 26-29, 2018) Ekaterinburg, Ural Federal University, 2018- P. 233
  p179.pdf
• Zagidullin R.R. Structural and electronic properties of heterointerfaces composed of complex ferroelectric oxides / R.R. Zagidullin, I.I. Piyanzina, D.P. Pavlov, D.A. Tayurskii, P.F. Mamin // Scanning Probe Microscopy. Abstract Book of International Conference (Ekaterinburg, August 26-29, 2018) Ekaterinburg, Ural Federal University. - 2018. - Pp. 233.
  p229.pdf
• Kamashev A. Heterointerfaces Composed of Complex Ferroelectric Oxides: an Experimental Insight / A. Kamashev, R. Zagidullin, D. Pavlov, I. Piyanzina, D. Tayurskii, R. Mamin // Abstracts of the international conference «MODERN DEVELOPMENT OF MAGNETIC RESONANCE« Kazan, Russia, SEPTEMBER 24–28, 2018. - Pp. 213.
  p168.pdf
• Kabanov V.V, Piyanzina I.I, Tayurskii D.A, Towards high-temperature quasi-two-dimensional superconductivity//Physical Review B. - 2018. - Vol.98, Is.9. - Art. № 094522.
  F_PhysRevB.2018.pdf

• Piyanzina, I. I. Electronic properties of LaAlO3/SrTiO3 n-type interfaces: a GGA+U study / I. I. Piyanzina, T. Kopp, Yu. V. Lysogorskiy, D. A. Tayurskii and V. Eyert // J. Phys.: Condens. Matter. - 2017. - Vol.29. 095501.
  Piyanzina_2017_J._Phys.%3A_Condens._Matter_29_095501.pdf
  Piyanzina_2017_J._Phys.%3A_Condens._Matter_29_095501.pdf
  SondMatter.pdf
• Piyanzina I.I, Kopp T, Lysogorskiy Y.V, Electronic properties of LaAlO3/SrTiO3 n-type interfaces: A GGA+U study//Journal of Physics Condensed Matter. - 2017. - Vol.29, Is.9. - Art. № 095501.
• Pavlov, D.P., Piyanzina, I.I., Mukhortov, V.M. et al. Jetp Lett. (2017) 106: 460. https://doi.org/10.1134/S0021364017190109
  F_JETP_letters.pdf
• Piyanzina I. ELECTRONIC AND MAGNETIC PROPERTIES OF A 2D ELECTRON LIQUID AT THE N-TYPE INTERFACES BETWEEN COMPLEX OXIDES / I.Piyanzina, R.Mamin, D.Tayurskii, V.Eyert, T.Kopp // 2nd Scientific School & Conference «DESIGN OF MAGNETOACTIVE COMPOUNDS«. - Irkutsk, 2017. - P. 44
  molmag2.pdf
• Двумерный электронный газ на границе сегнетоэлектрика Ba0.8Sr0.2TiO3 и антиферромагнетика LaMnO3 / Д.П. Павлов, И.И. Пиянзина, В.М. Мухортов, А.М. Балбашов, Д.А. Таюрский, И.А. Гарифуллин, Р.Ф. Мамин // JETP Letters. - 2017. - V. 106, is. 7. - P. 440-444.
  ZhETF.pdf
• Electronic properties of a 2D electron liquid at the n-type interface between complex oxides / I.Piyanzina [etc.] // International Workshop on Phase transitions and Inhomogeneous States in Oxids (June 25-30, 2017. Kazan, Russia) : Book of Abstracts. - - Kazan: Kazan University Press, 2017. - p. 16.

• Piyanzina, I. Analysis of Electronic and Structural Properties of Surfaces and Interfaces Based on LaAlO3 and SrTiO3/ I.Piyanzina, Y.Lysogorskiy, I.Varlamova, A.Kiiamov, T.Kopp, V.Eyert, O.Nedopekin, D.Tayurskii // J.Low.Temp.Phys.,-doi: 10.1007/s10909-016-1483-2, issn: 1573-7357, -2016.
  LAO_STO_2016.pdf
• Piyanzina I.I, Lysogorskiy Y.V, Varlamova I.I, Analysis of Electronic and Structural Properties of Surfaces and Interfaces Based on LaAlO3 and SrTiO3//Journal of Low Temperature Physics. - 2016. - Vol., Is.. - P.1-6.
• Piyanzina I.I. Ectronic and structural reconstructions in LaAlO3/SrTiO3 heterointerfaces imposed by oxygen vacancies and hydrogen adatoms / I. Piyanzina, V. Eyert, Yu. Lysogorskiy, D. Tayurskii, T. Kopp // International Conferenceon Advanced Materials Modelling. - 2016. - Р. 51-52.
  selection.pdf
• Piyanzina I.I. Analysis of electronic and structural properties of surfaces and interfaces involving LaAlO3 and SrTiO3 / I.I.Piyanzina, T. Kopp, V. Eyert // conference Regensburg 2016., 2016.
  contribution.pdf

• Piyanzina, I. Density functional theory calculations on azobenzene derivatives: A comparative study of functional group effect / I. Piyanzina, B. Minisini, D. Tayurskii and J-F. Bardeau// J. Mol. Model. -2015. - V 21, Is.2.
• Piyanzina I.I. Electronic Structure Analysis of Surfaces and Interfaces Based on LaAlO3 and SrTiO3 / I.I.Piyanzina, Y.V.Lysogorskii, T.Kopp, V.Eyert // 2nd TRR 80 Summer School Functionality of Correlated Materials. -Frauenworth. - July 20-24. - 2015
• Piyanzina I., DENSITY FUNCTIONAL THEORY CHARACTERISATION OF AZOBENZENE DERIVATIVES / I.Piyanzina, B.Minisini, D.Tayurskii // Second Kazan Summer School on Chemoinformatics, 6-9 July 2015. - Kazan.
  tezisy.hemoinformatika.pdf

• Minisini, B. VIBRATIONAL ANALYSIS OF [4-[(E)-PHENYLAZO]PHENYL]ETHANOL BASED ON THE COMPARISON BETWEEN THE EXPERIMENTAL AND DFT CALCULATED RAMAN SPECTRA / B. Minisini, G. Messager, I. Piyanzina, N. Delorme, J.-F. Bardeau // J.Str.Chem. - 2014. - V. 55. - №5. - p. 890-898
  vibrational_prop.pdf

• Piyanzina, I. Prediction of thermodynamic properties of natural gases using Monte Carlo simulations / I. Piyanzina, Yu. Lysogorskiy, O. Nedopekin // Journal of Physics: Conference Series. - IOP Publishing, 2012.- Vol. 394. - N. 012029. P. 1-7.
  Prediction.of.thermodynamic.properties.of.natural.gases.using.Monte.Carlo.simulations.pdf
• Prediction of thermodynamic properties of natural gases by Monte-Carlo simulations. 3d International Workshop on Statistical Physics and Mathematics for Complex Systems
• Применение методов Монте-Карло в предсказании термодинамических свойств углеводородов. XI Научная конференция молодых ученых, аспирантов и студентов научно-образовательного центра Казанского федерального университета "Материалы и технологии XXI века"
• Применение методов Монте-Карло в предсказании термодинамических свойств углеводородов. IV Молодежная научно-практическая конференция "Математическое моделирование и информационные технологии"