新材料,石油炼制,石油化工,精细化工

理论与计算化学、电子结构理论、激发态非绝热过程、生物光化学、燃烧化学、高能化合物能量转移等。

Energy Transfer;Density Functional Theory;Msdft;Nanoribbons;Room-temperature Phosphorescence;Anthraquinone;Phosphorescence Energies;Time-dependent Density Functional Theory (tddft);Minimal Active Space (mas);Singlet-triplet-energy Gap

1. Shuai, Guan; Huaji, Song; Zhongjun, Zhou; Zexing, Qu; Many-Body Expansion-Based Quantum Mechanical Force Field for Cyclotrimethylene Trinitramine under High Pressure, J. Phys. Chem. Lett., 2024, 15 (10): 8526–8532.

2. Chunyuan, Kang; Songyuan, Tao; Fan, Yang; Chengyu, Zheng; Zexing, Qu; Bai, Yang; Enabling Carbonized Polymer Dots with Color‐tunable Time‐dependent Room Temperature Phosphorescence through Confining Carboxyl Dimer Association. Angew. Chem. Int. Ed., 2024, 136 (1): e202316527

3. Shaoqin, Zhang; Zhongjun, Zhou; Zexing Qu; Diradical-Based Strategy in Designing Narrowband Thermally Activated Delayed Fluorescence Molecules with Tunable Emission Wavelengths; J. Phys. Chem. Lett., 2024, 15(10); 2723–2731.

4. Lingyu, Zhang; Huajie, Song; Yanqiang, Yang; Zhongjun, Zhou; Jilong, Zhang; Zexing, Qu; Ultrafast vibrational energy redistribution in cyclotrimethylene trinitramine (RDX); J. Chem. Phys., 2024, 160(6); 064105. 

5. Zexing, Qu; Yujie, Guo; Jilong, Zhang; Zhongjun, Zhou; Mesomerism Induced Temperature-Dependent Multicomponent Phosphorescence Emissions in ClBDBT. Chem. Sci., 2023, 14 (37): 10096–10102

1. Open-shell Ground State of Polyacenes: a Valence Bond Study.
Zexing Qu; Dawei Zhang; Chungen Liu; Yuansheng Jiang
The Journal of Physical Chemistry A, 2009

2. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
Haisheng Ren; Makenzie R. Provorse; Peng Bao; Zexing Qu; Jiali Gao
The Journal of Physical Chemistry Letters, 2016

3. Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory
Adam Grofe; Zexing Qu; Donald G. Truhlar; Hui Li; Jiali Gao
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017

4. Ultraefficient Non‐Doped Deep Blue Fluorescent OLED: Achieving a High EQE of 10.17% at 1000 Cd M−2 with CIEy<0.08
Chunya Du; Hui Liu; Zhuang Cheng; Shaoqin Zhang; Zexing Qu; Dezhi Yang; Xianfeng Qiao; Zujin Zhao; Ping Lu
ADVANCED FUNCTIONAL MATERIALS, 2023

5. Theoretical Investigation on the Effect of Ancillary Ligand Modification for Highly Efficient Phosphorescent Platinum(ii) Complex Design
Hong-Wei Fan; Fu-Quan Bai; Zhi-Xiang Zhang; Yu Wang; Ze-Xing Qu; Rong-Lin Zhong; Hong-Xing Zhang
RSC Advances, 2017

6. Rational Adjustment to Interfacial Interaction with Carbonized Polymer Dots Enabling Efficient Large-Area Perovskite Light-Emitting Diodes
Fan Yang; Qingsen Zeng; Wei Dong; Chunyuan Kang; Zexing Qu; Yue Zhao; Haotong Wei; Weitao Zheng; Xiaoyu Zhang; Bai Yang
Light Science & Applications, 2023

7. Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and Without Triarylborane Substitutes
Shushu Zhang; Zexing Qu; Peng Tao; Bernard Brooks; Yihan Shao; Xiaoyuan Chen; Chungen Liu
JOURNAL OF PHYSICAL CHEMISTRY C, 2012

8. Surface Molecule Induced Effective Light Absorption and Charge Transfer for H2 Production Photocatalysis in a Carbonized Polymer Dots-Carbon Nitride System
Mei Han; Chunyuan Kang; Zexing Qu; Shoujun Zhu; Bai Yang
APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY, 2022

9. Top-Down Rational Engineering of Heteroatom-Doped Graphene Quantum Dots for Laser Desorption/Ionization Mass Spectrometry Detection and Imaging of Small Biomolecules.
Zehui Jin; Meng Liu; Xiaodan Huang; Xuemeng Zhang; Zexing Qu; Jun-Jie Zhu; Qianhao Min
ANALYTICAL CHEMISTRY, 2022

1. 非血红素铁氧化合物催化氢转移过程的理论研究
立项时间: 2016-2018 项目经费：210000

2. 全透热构建法及其在聚集体光化学中的应用
立项时间: 2023

3. 变分多态密度泛函理论的发展及应用
立项时间: 2019-2022