| DFT calculations: A powerful tool for better understanding of electrocatalytic oxygen reduction reactions on Pt-based metallic catalysts C Fu, C Liu, T Li, X Zhang, F Wang, J Yang, Y Jiang, P Cui, H Li Computational Materials Science 170, 109202, 2019 | 88 | 2019 |
| Atomistic origin of the complex morphological evolution of aluminum nanoparticles during oxidation: a chain-like oxide nucleation and growth mechanism X Zhang, C Fu, Y Xia, Y Duan, Y Li, Z Wang, Y Jiang, H Li ACS nano 13 (3), 3005-3014, 2019 | 84 | 2019 |
| Effect of curved surfaces on the impacting nano-droplets and their shape control: A molecular dynamics simulation study T Li, L Zhang, X Zhang, H Li Applied Surface Science 454, 192-200, 2018 | 41 | 2018 |
| Atomistic origin of amorphous-structure-promoted oxidation of silicon X Zhang, Y Duan, X Dai, T Li, Y Xia, P Zheng, H Li, Y Jiang Applied Surface Science 504, 144437, 2020 | 34 | 2020 |
| Effects of stripy surfaces with intervals on the coalescence dynamics of nano-droplets: Insights from molecular dynamics simulations T Li, Y Xia, L Zhang, X Zhang, C Fu, Y Jiang, H Li Applied Surface Science 481, 951-959, 2019 | 31 | 2019 |
| Multiscale QM/MM modelling of catalytic systems with ChemShell Y Lu, K Sen, C Yong, DSD Gunn, JA Purton, J Guan, A Desmoutier, ... Physical Chemistry Chemical Physics 25 (33), 21816-21835, 2023 | 28 | 2023 |
| Toward a Consistent Prediction of Defect Chemistry in CeO2 X Zhang, L Zhu, Q Hou, J Guan, Y Lu, TW Keal, J Buckeridge, ... Chemistry of Materials 35 (1), 207-227, 2022 | 28 | 2022 |
| Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review X Zhang, P Zheng, Y Ma, Y Jiang, H Li Materials & Design 217, 110605, 2022 | 23 | 2022 |
| Oxidation of graphene with variable defects: alternately symmetrical escape and self-restructuring of carbon rings P Zheng, X Zhang, Y Duan, M Yan, R Chapman, Y Jiang, H Li Nanoscale 12 (18), 10140-10148, 2020 | 23 | 2020 |
| The eruption of carbon chains in the oxidation of 2D Tin+ 1Cn (n= 1, 2, 3) MXenes P Zheng, X Zhang, M Yan, Y Ma, Y Jiang, H Li Applied Surface Science 550, 149310, 2021 | 18 | 2021 |
| Structural transformation from low-coordinated oxides to high-coordinated oxides during the oxidation of Cu nanoparticles Y Ma, X Zhang, P Zheng, E Ni, Y Wang, Y Jiang, H Li The Journal of Physical Chemistry C 125 (16), 8759-8766, 2021 | 14 | 2021 |
| Insight into the Fergusonite–Scheelite phase transition of ABO4-type oxides by density functional theory: a case study of the subtleties of the ground state of BiVO4 T Liu, X Zhang, J Guan, CRA Catlow, A Walsh, AA Sokol, J Buckeridge Chemistry of Materials 34 (12), 5334-5343, 2022 | 13 | 2022 |
| Semiconductor-metal transition in multi-layer sandwiched BAs/BP heterostructures induced by BP intercalation X Dai, X Zhang, H Li Applied Surface Science 507, 144923, 2020 | 12 | 2020 |
| Taper-shaped carbon based spin filter L Zhang, J Yuan, L Shen, C Fletcher, X Zhang, T Li, X Dai, Y Jiang, H Li Applied Surface Science 495, 143501, 2019 | 10 | 2019 |
| Density dependent structural phase transition for confined copper: origin of the layering Y Duan, J Li, T Li, X Zhang, Z Wang, H Li Physical Chemistry Chemical Physics 20 (14), 9337-9342, 2018 | 10 | 2018 |
| Crystallization behavior of a confined CuZr metallic liquid film with a sandwich-like structure Y Duan, J Li, X Zhang, T Li, H Arandiyan, Y Jiang, H Li Physical Chemistry Chemical Physics 21 (25), 13738-13745, 2019 | 9 | 2019 |
| Hydrogenation of TiO 2 nanosheets and nanoparticles: Typical reduction stages and orientation-related anisotropic disorder P Zheng, L Zhang, X Zhang, Y Ma, J Qian, Y Jiang, H Li Journal of Materials Chemistry A 9 (39), 22603-22614, 2021 | 7 | 2021 |
| Effects of molecular combination and side groups for thiophene-benzene-based nanodevices Y Xia, X Zhang, C Yuan, L Zhang, X Dai, T Li, C Fu, H Li The Journal of Physical Chemistry C 123 (5), 2766-2774, 2019 | 7 | 2019 |
| Theoretical study of electron transport properties of SimCn/Cn clusters tethered on graphene nanoribbon Y Xia, J Li, X Dai, L Zhang, X Zhang, Y Li, Y Jiang, H Li Ceramics International 45 (1), 530-538, 2019 | 7 | 2019 |
| Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems J Guan, Y Lu, K Sen, J Abdul Nasir, AW Desmoutier, Q Hou, X Zhang, ... Philosophical Transactions of the Royal Society A 381 (2250), 20220234, 2023 | 6 | 2023 |
Yanyan JiangShandong UniversityBestätigte E-Mail-Adresse bei sdu.edu.cn