| Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation X Zhang, X Li, D Zhang, NQ Su, W Yang, HO Everitt, J Liu Nature communications 8 (1), 14542, 2017 | 480 | 2017 |
| Plasmon-enhanced catalysis: distinguishing thermal and nonthermal effects X Zhang, X Li, ME Reish, D Zhang, NQ Su, Y Gutiérrez, F Moreno, ... Nano letters 18 (3), 1714-1723, 2018 | 316 | 2018 |
| Benchmarking density functionals on structural parameters of small-/medium-sized organic molecules É Brémond, M Savarese, NQ Su, ÁJ Pérez-Jiménez, X Xu, ... Journal of chemical theory and computation 12 (2), 459-465, 2016 | 210 | 2016 |
| Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations C Li, X Zheng, NQ Su, W Yang National Science Review 5 (2), 203-215, 2018 | 172 | 2018 |
| Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 IY Zhang, NQ Su, EAG Bremond, C Adamo, X Xu The Journal of chemical physics 136 (17), 2012 | 128 | 2012 |
| Describing chemical reactivity with frontier molecular orbitalets J Yu, NQ Su, W Yang JACS au 2 (6), 1383-1394, 2022 | 105 | 2022 |
| Describing strong correlation with fractional-spin correction in density functional theory NQ Su, C Li, W Yang Proceedings of the National Academy of Sciences 115 (39), 9678-9683, 2018 | 81 | 2018 |
| Development of new density functional approximations NQ Su, X Xu Annual Review of Physical Chemistry 68 (1), 155-182, 2017 | 79 | 2017 |
| Construction of a parameter-free doubly hybrid density functional from adiabatic connection NQ Su, X Xu The Journal of Chemical Physics 140 (18), 2014 | 69 | 2014 |
| The XYG3 type of doubly hybrid density functionals NQ Su, X Xu Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (6), 721-747, 2016 | 62 | 2016 |
| Beyond mean-field microkinetics: toward accurate and efficient theoretical modeling in heterogeneous catalysis Z Chen, H Wang, NQ Su, S Duan, T Shen, X Xu ACS Catalysis 8 (7), 5816-5826, 2018 | 58 | 2018 |
| Doubly hybrid density functionals that correctly describe both density and energy for atoms NQ Su, Z Zhu, X Xu Proceedings of the National Academy of Sciences 115 (10), 2287-2292, 2018 | 57 | 2018 |
| Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals NQ Su, W Yang, P Mori-Sanchez, X Xu The Journal of Physical Chemistry A 118 (39), 9201-9211, 2014 | 56 | 2014 |
| Preserving symmetry and degeneracy in the localized orbital scaling correction approach NQ Su, A Mahler, W Yang The journal of physical chemistry letters 11 (4), 1528-1535, 2020 | 49 | 2020 |
| Approximating quasiparticle and excitation energies from ground state generalized Kohn–Sham calculations Y Mei, C Li, NQ Su, W Yang The Journal of Physical Chemistry A 123 (3), 666-673, 2018 | 42 | 2018 |
| Application of topological quantum chemistry in electrides S Nie, Y Qian, J Gao, Z Fang, H Weng, Z Wang Physical Review B 103 (20), 205133, 2021 | 41 | 2021 |
| Computational insight into metallated graphynes as single atom electrocatalysts for nitrogen fixation X Hu, L Xiong, WH Fang, NQ Su ACS Applied Materials & Interfaces 14 (24), 27861-27872, 2022 | 37 | 2022 |
| A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0 NQ Su, C Adamo, X Xu The Journal of Chemical Physics 139 (17), 2013 | 37 | 2013 |
| Accurate quasiparticle spectra from the t-matrix self-energy and the particle–particle random phase approximation D Zhang, NQ Su, W Yang The journal of physical chemistry letters 8 (14), 3223-3227, 2017 | 34 | 2017 |
| Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment NQ Su, IY Zhang, X Xu Journal of Computational Chemistry 34 (20), 1759-1774, 2013 | 32 | 2013 |
Xin XuDepartment of Chemistry, Fudan UniveristyVahvistettu sähköpostiosoite verkkotunnuksessa fudan.edu.cn