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 | 429 | 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 | 290 | 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 | 191 | 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 | 151 | 2018 |
Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 IY Zhang, NQ Su, ÉAG Brémond, C Adamo, X Xu The Journal of chemical physics 136 (17), 2012 | 123 | 2012 |
Development of new density functional approximations NQ Su, X Xu Annual Review of Physical Chemistry 68, 155-182, 2017 | 76 | 2017 |
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 | 72 | 2018 |
Construction of a parameter-free doubly hybrid density functional from adiabatic connection NQ Su, X Xu The Journal of Chemical Physics 140 (18), 2014 | 67 | 2014 |
The XYG3 type of doubly hybrid density functionals NQ Su, X Xu Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (6), 721-747, 2016 | 60 | 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 | 55 | 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 | 53 | 2014 |
Describing chemical reactivity with frontier molecular orbitalets J Yu, NQ Su, W Yang JACS Au 2 (6), 1383-1394, 2022 | 52 | 2022 |
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 | 48 | 2018 |
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 | 43 | 2020 |
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 | 39 | 2021 |
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 | 38 | 2018 |
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 | 35 | 2013 |
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 | 30 | 2013 |
Generalized optimized effective potential for orbital functionals and self-consistent calculation of random phase approximations Y Jin, D Zhang, Z Chen, NQ Su, W Yang The journal of physical chemistry letters 8 (19), 4746-4751, 2017 | 28 | 2017 |
Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods NQ Su, IY Zhang, J Wu, X Xu Frontiers of Chemistry in China 6, 269-279, 2011 | 28 | 2011 |