| Multi‐Resonance Deep‐Red Emitters with Shallow Potential‐Energy Surfaces to Surpass Energy‐Gap Law Y Zhang, D Zhang, T Huang, AJ Gillett, Y Liu, D Hu, L Cui, Z Bin, G Li, ... Angewandte Chemie International Edition 60 (37), 20498-20503, 2021 | 263 | 2021 |
| Achieving pure green electroluminescence with CIEy of 0.69 and EQE of 28.2% from an aza‐fused multi‐resonance emitter Y Zhang, D Zhang, J Wei, X Hong, Y Lu, D Hu, G Li, Z Liu, Y Chen, ... Angewandte Chemie 132 (40), 17652-17656, 2020 | 210 | 2020 |
| Inclusion of machine learning kernel ridge regression potential energy surfaces in on-the-fly nonadiabatic molecular dynamics simulation D Hu, Y Xie, X Li, L Li, Z Lan The journal of physical chemistry letters 9 (11), 2725-2732, 2018 | 141 | 2018 |
| Rigid–Flexible Coupling High Ionic Conductivity Polymer Electrolyte for an Enhanced Performance of LiMn2O4/Graphite Battery at Elevated Temperature P Hu, Y Duan, D Hu, B Qin, J Zhang, Q Wang, Z Liu, G Cui, L Chen ACS Applied Materials & Interfaces 7 (8), 4720-4727, 2015 | 112 | 2015 |
| Brightening up circularly polarized luminescence of monosubstituted polyacetylene by conformation control: Mechanism, switching, and sensing S Wang, D Hu, X Guan, S Cai, G Shi, Z Shuai, J Zhang, Q Peng, X Wan Angewandte Chemie 133 (40), 22089-22097, 2021 | 75 | 2021 |
| Analysis of the geometrical evolution in on-the-fly surface-hopping nonadiabatic dynamics with machine learning dimensionality reduction approaches: classical multidimensional … X Li, Y Xie, D Hu, Z Lan Journal of chemical theory and computation 13 (10), 4611-4623, 2017 | 48 | 2017 |
| “Watching” the dark state in ultrafast nonadiabatic photoisomerization process of a light-driven molecular rotary motor X Pang, X Cui, D Hu, C Jiang, D Zhao, Z Lan, F Li The Journal of Physical Chemistry A 121 (6), 1240-1249, 2017 | 48 | 2017 |
| Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers J Huang, L Du, D Hu, Z Lan Journal of computational chemistry 36 (3), 151-163, 2015 | 39 | 2015 |
| Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods D Hu, YF Liu, AL Sobolewski, Z Lan Physical Chemistry Chemical Physics 19 (29), 19168-19177, 2017 | 30 | 2017 |
| The behavior of hydroxide and hydronium ions at the hexadecane–water interface studied with second harmonic generation and zeta potential measurements W Gan, W Wu, F Yang, D Hu, H Fang, Z Lan, Q Yuan Soft Matter 13 (43), 7962-7968, 2017 | 30 | 2017 |
| Computational investigation of acene-modified zinc-porphyrin based sensitizers for dye-sensitized solar cells YF Liu, J Guan, D Hu, L Du, H Sun, J Gao, J Zhao, Z Lan The Journal of Physical Chemistry C 119 (16), 8417-8430, 2015 | 26 | 2015 |
| On-the-fly symmetrical quasi-classical dynamics with Meyer–Miller mapping Hamiltonian for the treatment of nonadiabatic dynamics at conical intersections D Hu, Y Xie, J Peng, Z Lan Journal of Chemical Theory and Computation 17 (6), 3267-3279, 2021 | 20 | 2021 |
| Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics X Li, D Hu, Y Xie, Z Lan The Journal of Chemical Physics 149 (24), 2018 | 20 | 2018 |
| Heavy‐Atom‐Free Room‐Temperature Phosphorescent Rylene Imide for High‐Performing Organic Photovoltaics N Liang, G Liu, D Hu, K Wang, Y Li, T Zhai, X Zhang, Z Shuai, H Yan, ... Advanced Science 9 (3), 2103975, 2022 | 16 | 2022 |
| Ultrafast internal conversion dynamics through the on-the-Fly simulation of transient absorption pump–probe spectra with different electronic structure methods C Xu, K Lin, D Hu, FL Gu, MF Gelin, Z Lan The Journal of Physical Chemistry Letters 13 (2), 661-668, 2022 | 14 | 2022 |
| Spectral fingerprint of excited-state energy transfer in dendrimers through polarization-sensitive transient-absorption pump–probe signals: On-the-fly nonadiabatic dynamics … D Hu, J Peng, L Chen, MF Gelin, Z Lan The Journal of Physical Chemistry Letters 12 (39), 9710-9719, 2021 | 14 | 2021 |
| Analysis of bath motion in MM-SQC dynamics via dimensionality reduction approach: principal component analysis J Peng, Y Xie, D Hu, Z Lan The Journal of Chemical Physics 154 (9), 2021 | 14 | 2021 |
| Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CH 3 ONO 2) by on-the-fly surface hopping simulation J Zhang, J Peng, D Hu, Z Lan Physical Chemistry Chemical Physics 23 (45), 25597-25611, 2021 | 13 | 2021 |
| Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics J Peng, Y Xie, D Hu, Z Lan The Journal of Chemical Physics 150 (16), 2019 | 11 | 2019 |
| Ab initio molecular cavity quantum electrodynamics simulations using machine learning models D Hu, P Huo Journal of Chemical Theory and Computation 19 (8), 2353-2368, 2023 | 10 | 2023 |
