| Chemical origin of sodium phosphate interactions on iron and iron oxide surfaces by first principle calculations HTT Ta, AK Tieu, H Zhu, H Yu, TD Ta, S Wan, NV Tran, HM Le The Journal of Physical Chemistry C 122 (1), 635-647, 2018 | 40 | 2018 |
| First-principles study of the adsorption and depolymerization mechanisms of sodium silicate on iron surfaces at high temperature NV Tran, AK Tieu, H Zhu, HTT Ta, TD Ta, HM Le The Journal of Physical Chemistry C 122 (36), 20827-20840, 2018 | 25 | 2018 |
| Influences of metallic doping on anatase crystalline titanium dioxide: From electronic structure aspects to efficiency of TiO2-based dye sensitized solar cell (DSSC) TT Nguyen, TV Nam, TC Bach Materials Chemistry and Physics 144 (1-2), 114-121, 2014 | 24 | 2014 |
| Computational tribochemistry: A review from classical and quantum mechanics studies HTT Ta, NV Tran, AK Tieu, H Zhu, H Yu, TD Ta The Journal of Physical Chemistry C 125 (31), 16875-16891, 2021 | 22 | 2021 |
| First-principles molecular dynamics study on the surface chemistry and nanotribological properties of MgAl layered double hydroxides NV Tran, AK Tieu, H Zhu Nanoscale 13 (9), 5014-5025, 2021 | 19 | 2021 |
| Insights into the tribochemistry of sliding iron oxide surfaces lubricated by sodium silicate glasses: An ab initio molecular dynamics study NV Tran, AK Tieu, H Zhu, HTT Ta, PT Sang, HM Le, TD Ta Applied Surface Science 528, 147008, 2020 | 19 | 2020 |
| Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces NV Tran, MC Righi Carbon 199, 497-507, 2022 | 18 | 2022 |
| Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature MH Le, AK Tieu, H Zhu, DT Ta, H Yu, TTH Ta, VN Tran, S Wan Physical Chemistry Chemical Physics 20 (11), 7819-7835, 2018 | 18 | 2018 |
| Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations K Li, NV Tran, Y Pan, S Wang, Z Jin, G Chen, S Li, J Zheng, XJ Loh, Z Li Advanced Science 11 (5), 2302816, 2024 | 17 | 2024 |
| Reactive molecular dynamics study of hierarchical tribochemical lubricant films at elevated temperatures TD Ta, HM Le, AK Tieu, H Zhu, HTT Ta, NV Tran, S Wan, A van Duin ACS Applied Nano Materials 3 (3), 2687-2704, 2020 | 15 | 2020 |
| Ab initio study on physical and chemical interactions at borates and iron oxide interface at high temperature HTT Ta, AK Tieu, H Zhu, H Yu, NV Tran, BH Tran, S Wan, TD Ta Chemical Physics 529, 110548, 2020 | 14 | 2020 |
| An ab initio study on the effects of Na passivation on friction reduction of an iron oxide surface NV Tran, AK Tieu, H Zhu, HTT Ta, HM Le, TD Ta Journal of Applied Physics 127 (6), 2020 | 11 | 2020 |
| Mechanisms of pressure-induced structural transformation in confined sodium borate glasses HTT Ta, AK Tieu, H Zhu, H Yu, NV Tran, TD Ta The Journal of Physical Chemistry B 124 (1), 277-287, 2019 | 11 | 2019 |
| Unveiling the oxidation mechanism of CrTaTiMo refractory medium-entropy alloys: A synergy of density functional theory and ab initio molecular dynamics X Wang, A Hobhaydar, Y Wang, D Wexler, H Li, NV Tran, H Zhu Materials & Design 240, 112832, 2024 | 10 | 2024 |
| Anti-oxidation mechanism and interfacial chemistry of BN@ CaCO3-SiO2 microcapsule-added sodium borate melt on the sliding steel surfaces at elevated temperatures ST Pham, KA Tieu, S Wan, W Lei, D Liu, NV Tran Applied Surface Science 566, 150556, 2021 | 9 | 2021 |
| A first-principles study of impurity-enhanced adhesion and lubricity of graphene on iron oxide surface HTT Ta, AK Tieu, H Zhu, H Yu, NV Tran The Journal of Physical Chemistry C 125 (7), 4310-4321, 2021 | 9 | 2021 |
| Intrinsic effect of alkali concentration on oxidation reactivity and high-temperature lubricity of silicate melts between rubbed steel/steel contacts ST Pham, AK Tieu, S Wan, J Hao, H Zhu, NV Tran, PT Do Langmuir 36 (27), 7850-7860, 2020 | 9 | 2020 |
| Effect of tungsten doping on the irradiation resistance of FeCrV-based refractory medium entropy alloy for potential nuclear applications A Hobhaydar, X Wang, Y Wang, H Li, N Van Tran, H Zhu Journal of Alloys and Compounds 966, 171635, 2023 | 8 | 2023 |
| Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules HTT Ta, NV Tran, MC Righi Langmuir 39 (40), 14396-14403, 2023 | 6 | 2023 |
| Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations HTT Ta, NV Tran, MC Righi ACS Applied Nano Materials 6 (18), 16674-16683, 2023 | 6 | 2023 |