Статьи и монографии:

1. Comparative Study of Solvatomorphs of Stryker's Reagent Using MicroED and Quantum Mechanics / K.. Jha //Angewandte Chemie - International Edition.–2025.–Vol. 64 No. 28
2. First Principles Study of CoSb3/Ni Interface Structure and Mechanical Properties / C.. Shu //Acta Metallurgica Sinica (English Letters).–2025.–Vol. 38 No. 5.– P.793-802
3. High-energy-density material with magnetically modulated ignition / J.. Allen //Journal of the American Chemical Society.–2024.–Vol. 146 No. 7.– P.4500-4507
4. Deciphering the Atomistic Mechanism of Si(111)-7 × 7 Surface Reconstruction Using a Machine-Learning Force Field / Y.. Shen //Journal of the American Chemical Society.–2023.–Vol. 145 No. 37.– P.20511-20520
5. Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe / M.. Huang //Journal of Alloys and Compounds.–2023.–Vol. 959
6. Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations / Y.. Shen //ACS Applied Materials and Interfaces.–2023.–Vol. 15 No. 27.– P.33046-33055
7. Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li3PS4 cathodes / Morozov, S.I //Cell Reports Physical Science.–2023.–Vol. 4 No. 3
8. Atomistic explanation of failure mechanisms of thermoelectric type-VIII clathrate Ba8Ga16Sn30 / X.. Zhang //Materials Today Communications.–2022.–Vol. 31
9. Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba8Au6Ge40 / X.. Zhang //ACS Applied Materials and Interfaces.–2022.–Vol. 14 No. 3.– P.4326-4334
10. Enhancing the shear strength of single-crystalline In4Se3 through point defects / X.. Huang //Scripta Materialia.–2022.–Vol. 211
11. Estimating the lower-limit of fracture toughness from ideal-strength calculations / L.. Borgsmiller //Materials Horizons.–2022.–Vol. 9 No. 2.– P.825-834
12. Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe / M.. Huang //Matter.–2022.–Vol. 5 No. 6.– P.1839-1852
13. Fracture toughness of thermoelectric materials / G.. Li //Materials Science and Engineering R: Reports.–2021.–Vol. 144
14. Merinov, B.V. Proton transport mechanism and pathways in the superprotonic phase of M3H(AO4)2solid acids from: Ab initio molecular dynamics simulations / B.V. Merinov, S.I. Morozov //Physical Chemistry Chemical Physics.–2021.–Vol. 23 No. 31.– P.17026-17032
15. Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics / S.V. Zybin //Journal of the American Chemical Society.–2021.–Vol. 143 No. 41.– P.16960-16975
16. Reduction of N2to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics / C.. Musgrave //Journal of Physical Chemistry Letters.–2021.–Vol. 12 No. 6.– P.1696-1701
17. Characterizing local metallic bonding variation induced by external perturbation / H.. Wang //Physical Chemistry Chemical Physics.–2020.–Vol. 22 No. 4.– P.2372-2378
18. Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for the Two-Metal Case / S.. Chen //Journal of Physical Chemistry Letters.–2020.–Vol. 11 No. 7.– P.2541-2549
19. Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study / G.. Li //Journal of Materiomics.–2020.–Vol. 6 No. 1.– P.24-32
20. Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations / B.V. Merinov //Journal of Chemical Physics.–2020.–Vol. 152 No. 3
21. The Mechanism of Deformation and Failure of In4Se3 Based Thermoelectric Materials / W.. Deng //ACS Applied Energy Materials.–2020.–Vol. 3 No. 1.– P.1054-1062
22. Dramatically reduced lattice thermal conductivity of Mg 2 Si thermoelectric material from nanotwinning / G.. Li //Acta Materialia.–2019.–Vol. 169 No. -.– P.9-14
23. Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations / B.V. Merinov //Journal of Physical Chemistry Letters.–2019.–Vol. 10 No. 16.– P.4577-4586
24. Li, G.. Li, An, and Morozov reply / G.. Li, Q.. An, S.I. Morozov //Physical Review Letters.–2019.–Vol. 123 No. 11
25. Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors / H.. Wang //Physical Review B.–2019.–Vol. 99 No. 16
26. Photomechanical effect leading to extraordinary ductility in covalent semiconductors / H.. Wang //Physical Review B.–2019.–Vol. 100 No. 9
27. Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics / G. . Li //Journal of Materials Chemistry A.–2018.–Vol. 6.– P.11743-11750
28. Ductile deformation mechanism in semiconductor α-Ag2S / G. . Li //npj Computational Materials.–2018.–Vol. 4
29. Grain Boundaries Softening Thermoelectric Oxide BiCuSeO / G. . Li //ACS Applied Materials and Interfaces.–2018.–Vol. 10-7.– P.6772-6777
30. Icosahedra clustering and short range order in Ni-Nb-Zr amorphous membranes / S. . Sarker //Scientific Reports.–2018.–Vol. 8
31. Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness / G. . Li //Acta Materialia.–2018.–Vol. 149.– P.341-349
32. Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning / G. . Li //Scripta Materialia.–2018.–Vol. 157.– P.90-94
33. An, Q. Brittle failure of β- And τ-boron: Amorphization under high pressure / Q. . An,, S.I. Morozov //Physical Review B.–2017.–Vol. 95 No. 6
34. Enhanced Strength Through Nanotwinning in the Thermoelectric Semiconductor InSb / G. . Li //PHYSICAL REVIEW LETTERS.–2017.–Vol. 119
35. Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells / T.I. Cheng //Physical Chemistry Chemical Physics.–2017.–Vol. 19.– P.2666-2673
36. Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface / T. . Cheng //ACS Energy Letters.–2017.–Vol. 2(6).– P.1454-1459
37. Superstrengthening Bi2Te3 through Nanotwinning / G. . Li //PHYSICAL REVIEW LETTERS.–2017.–Vol. 119-8
38. Вяткин, Г.П. ВЛИЯНИЕ ПРИМЕСИ Mn НА ДИССОЦИАЦИЮ СНx НА ПОВЕРХНОСТИ Ni(111) МОДЕЛИРОВАНИЕ ИЗ ПЕРВЫХ ПРИНЦИПОВ / Г.П. Вяткин, С.И. Морозов //ХХ МЕНДЕЛЕЕВСКИЙ СЪЕЗД ПО ОБЩЕЙ И ПРИКЛАДНОЙ ХИМИИ.–2017.–Том 4.– C.103-103
39. Гусев, А.В. Совместная поверхностная сегрегация серебра и олова в тройных сплавах Cu-Ag-Sn / А.В. Гусев, С.И. Морозов, А.Е. Чудаков //Вестник Южно-Уральского государственного университета. Серия «Математика. Механика. Физика».–2017.–Том 9.– C.58-65
40. First-Principles Modeling of Ni4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming / T.Н. Ho-Cheng //The Journal of Physical Chemistry C.–2016.–Vol. 120.– P.207-214
41. Вяткин, Г.П. Моделирование из первых принципов влияние примеси железа на процесс дегидрирования СН3 на поверхности (111) Ni / Г.П. Вяткин, С.И. Морозов //V Международная конференция-школа по химической технологии.–2016.–Том 1.– C.209-210
42. Гусев, А.В. Совместная поверхностная сегрегация серебра и олова в сплаве Cu98Ag1Sn1 / А.В. Гусев, С.И. Морозов // НАУКА ЮУРГУ [электронный ресурс] 68-я научная конференция.–2016.– C.74-79
43. Морозов, С.И. Квантово-механическое моделирование диссоциации частиц CHx на поверхности сплавов Ni20-xFex / С.И. Морозов, Г.П. Вяткин // НАУКА ЮУРГУ [электронный ресурс] 68-я научная конференция.–2016.– C.70-73
44. Morozov, S.I Application of Modern Software Packages to Calculating the Solidification of High-Speed Steels / S.I. Morozov //Russian Metallurgy (Metally).–2015.–Vol. 12.– P.962-963
45. Вяткин, Г.П. МОДЕЛИРОВАНИЕ ИЗ ПЕРВЫХ ПРИНЦИПОВ СЕГРЕГАЦИИ АТОМОВ ЖЕЛЕЗА НА ПОВЕРХНОСТИ (111) НИКЕЛЯ / Г.П. Вяткин, С.И. Морозов //Вестник Южно-Уральского государственного университета, Серия Математика.Механика.Физика .–2015.–Том 7/2.– C.44-49
46. Вяткин, Г.П. РАСПРЕДЕЛЕНИЕ КОБАЛЬТА В ПОВЕРХНОСТНЫХ СЛОЯХ Ni20-xCox МОДЕЛИРОВАНИЕ ИЗ ПЕРВЫХ ПРИНЦИПОВ / Г.П. Вяткин, С.И. Морозов //Наука ЮУрГУ 67-ая научная конференция.–2015.– C.248-255
47. Вяткин, Г.П. РЕКОНСТРУКЦИЯ ПОВЕРХНОСТИ (111) НИКЕЛЯ В СПЛАВАХ Ni20-xMnx / Г.П. Вяткин, С.И. Морозов //Вестник Магнитогоркого государственного технического университета.–2015.–Том 1.– C.60-64
48. Морозов, С.И. Применение современных программных средств для расчета процесса кристаллизации быстрорежущих сталей / С.И. Морозов //Электрометаллургия (Russian Metallurgy (Metally).–2015.–Том 9.– C.19-21