| Tunable Dual‐Emission in Monodispersed Sb3+/Mn2+ Codoped Cs2NaInCl6 Perovskite Nanocrystals through an Energy Transfer Process X Liu, X Xu, B Li, L Yang, Q Li, H Jiang, D Xu Small 16 (31), 2002547, 2020 | 138 | 2020 |
| Antimony-doping induced highly efficient warm-white emission in indium-based zero-dimensional perovskites X Liu, X Xu, B Li, Y Liang, Q Li, H Jiang, D Xu CCS Chemistry 2 (2), 216-224, 2020 | 67 | 2020 |
| Doubly screened hybrid functional: an accurate first-principles approach for both narrow-and wide-gap semiconductors ZH Cui, YC Wang, MY Zhang, X Xu, H Jiang The Journal of Physical Chemistry Letters 9 (9), 2338-2345, 2018 | 52 | 2018 |
| Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects X Xu, Y Yang The Journal of Chemical Physics 152 (8), 2020 | 33 | 2020 |
| Molecular Dynamics with Constrained Nuclear Electronic Orbital Density Functional Theory: Accurate Vibrational Spectra from Efficient Incorporation of Nuclear Quantum Effects X Xu, Z Chen, Y Yang Journal of the American Chemical Society 144 (9), 4039-4046, 2022 | 25 | 2022 |
| Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory X Xu, Y Yang The Journal of Chemical Physics 153 (7), 2020 | 24 | 2020 |
| Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys X Xu, H Jiang The Journal of Chemical Physics 150 (3), 2019 | 20 | 2019 |
| First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO 2 N X Xu, H Jiang Journal of Materials Chemistry A 7 (24), 14583-14591, 2019 | 16 | 2019 |
| Molecular vibrational frequencies from analytic Hessian of constrained nuclear–electronic orbital density functional theory X Xu, Y Yang The Journal of Chemical Physics 154 (24), 244110, 2021 | 15 | 2021 |
| Anion order in perovskite oxynitrides AMO 2 N (A= Ba, Sr, Ca; M= Ta, Nb): a first-principles based investigation X Xu, H Jiang RSC advances 10 (41), 24410-24418, 2020 | 14 | 2020 |
| Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods Y Zhang, X Xu, N Yang, Z Chen, Y Yang The Journal of Chemical Physics 158 (23), 2023 | 10 | 2023 |
| Plasmon character index: An accurate and efficient metric for identifying and quantifying plasmons in molecules J Langford, X Xu, Y Yang The Journal of Physical Chemistry Letters 12 (38), 9391-9397, 2021 | 10 | 2021 |
| Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods Y Zhang, Y Wang, X Xu, Z Chen, Y Yang Journal of Chemical Theory and Computation 19 (24), 9358-9368, 2023 | 7 | 2023 |
| Constrained Nuclear-Electronic Orbital Density Functional Theory with a Dielectric Continuum Solvent Model X Xu The Journal of Physical Chemistry A 127 (30), 6329-6334, 2023 | 6 | 2023 |
| Sb4O5I2: Enhancing Birefringence through Optimization of Sb/I Ratio for Alignment of Stereochemically Active Lone Pairs J Guo, X Zhan, J Lan, X Liu, S Zhao, X Xu, LM Wu, L Chen Inorganic Chemistry 63 (4), 2217-2223, 2024 | 4 | 2024 |
| [Sn 3 OF] PO 4 vs.[Sn 3 F 3] PO 4: enhancing birefringence by breaking the R 3 symmetry and realigning lone pairs Y Hu, X Xu, R Wang, J Han, S Zhang, S Zhan, J Guo, LM Wu, L Chen Inorganic Chemistry Frontiers 11 (17), 5648-5656, 2024 | | 2024 |
Hong JiangPeking UniversityEmail verificata su pku.edu.cn