| Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface T Cheng, BV Merinov, S Morozov, WA Goddard III ACS Energy Letters 2 (6), 1454-1459, 2017 | 93 | 2017 |
| Superstrengthening through Nanotwinning G Li, U Aydemir, SI Morozov, M Wood, Q An, P Zhai, Q Zhang, ... Physical review letters 119 (8), 085501, 2017 | 66 | 2017 |
| Ductile deformation mechanism in semiconductor α-Ag2S G Li, Q An, SI Morozov, B Duan, WA Goddard, Q Zhang, P Zhai, ... npj Computational Materials 4 (1), 1-6, 2018 | 60 | 2018 |
| Enhanced strength through nanotwinning in the thermoelectric semiconductor InSb G Li, SI Morozov, Q Zhang, Q An, P Zhai, GJ Snyder Physical review letters 119 (21), 215503, 2017 | 56 | 2017 |
| Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells T Cheng, WA Goddard, Q An, H Xiao, B Merinov, S Morozov Physical Chemistry Chemical Physics 19 (4), 2666-2673, 2017 | 56 | 2017 |
| Design of a graphene nitrene two-dimensional catalyst heterostructure providing a well-defined site accommodating one to three metals, with application to CO2 reduction … S Chen, H Yuan, SI Morozov, L Ge, L Li, L Xu, WA Goddard III The Journal of Physical Chemistry Letters 11 (7), 2541-2549, 2020 | 49 | 2020 |
| Fracture toughness of thermoelectric materials G Li, Q An, B Duan, L Borgsmiller, M Al Malki, M Agne, U Aydemir, P Zhai, ... Materials Science and Engineering: R: Reports 144, 100607, 2021 | 45 | 2021 |
| Dramatically reduced lattice thermal conductivity of Mg2Si thermoelectric material from nanotwinning G Li, J He, Q An, SI Morozov, S Hao, P Zhai, Q Zhang, WA Goddard III, ... Acta Materialia 169, 9-14, 2019 | 32 | 2019 |
| Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations BV Merinov, SV Zybin, S Naserifar, S Morozov, J Oppenheim, ... The Journal of Physical Chemistry Letters 10 (16), 4577-4586, 2019 | 30 | 2019 |
| Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness G Li, U Aydemir, SI Morozov, SA Miller, Q An, WA Goddard III, P Zhai, ... Acta Materialia 149, 341-349, 2018 | 29 | 2018 |
| Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors H Wang, SI Morozov, WA Goddard III, Q An Physical Review B 99 (16), 161202, 2019 | 25 | 2019 |
| Icosahedra clustering and short range order in Ni-Nb-Zr amorphous membranes S Sarker, D Isheim, G King, Q An, D Chandra, SI Morozov, K Page, ... Scientific reports 8 (1), 6084, 2018 | 23 | 2018 |
| First-Principles Modeling of Ni4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming HC Tsai, SI Morozov, TH Yu, BV Merinov, WA Goddard III The Journal of Physical Chemistry C 120 (1), 207-214, 2016 | 17 | 2016 |
| Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning G Li, Q An, SI Morozov, B Duan, WA Goddard III, P Zhai, Q Zhang, ... Scripta Materialia 157, 90-94, 2018 | 16 | 2018 |
| Photomechanical effect leading to extraordinary ductility in covalent semiconductors H Wang, S Song, X Zou, F Wang, Z Zhang, SI Morozov, X Wang, ... Physical Review B 100 (9), 094110, 2019 | 15 | 2019 |
| Determining ideal strength and failure mechanism of thermoelectric CuInTe 2 through quantum mechanics G Li, Q An, SI Morozov, B Duan, P Zhai, Q Zhang, WA Goddard III, ... Journal of Materials Chemistry A 6 (25), 11743-11750, 2018 | 15 | 2018 |
| Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe M Huang, P Zhai, G Li, Q An, SI Morozov, W Li, Q Zhang, WA Goddard Matter 5 (6), 1839-1852, 2022 | 12 | 2022 |
| Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations BV Merinov, S Naserifar, SV Zybin, S Morozov, WA Goddard, J Lee, ... The Journal of Chemical Physics 152 (3), 2020 | 11 | 2020 |
| Brittle failure of β-and τ-boron: Amorphization under high pressure Q An, SI Morozov Physical Review B 95 (6), 064108, 2017 | 9 | 2017 |
| Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study G Li, Q An, U Aydemir, SI Morozov, B Duan, P Zhai, Q Zhang, ... Journal of Materiomics 6 (1), 24-32, 2020 | 8 | 2020 |
