47.Many-Body Expansion-Based Quantum Mechanical Force Field for Cyclotrimethylene Trinitramine under High Pressure
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-08-12 , DOI: 10.1021/acs.jpclett.4c01710
Shuai Guan 1 , Huajie Song 2 , Zhongjun Zhou 1 , Zexing Qu 1
46.Diradical-Based Strategy in Designing Narrowband Thermally Activated Delayed Fluorescence Molecules with Tunable Emission Wavelengths
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-03-04 , DOI: 10.1021/acs.jpclett.4c00146
Shaoqin Zhang 1 , Zhongjun Zhou 1 , Zexing Qu 1
45.Ultrafast vibrational energy redistribution in cyclotrimethylene trinitramine (RDX)
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2024-02-11 , DOI: 10.1063/5.0184468
Lingyu Zhang 1 , Huajie Song 2 , Yanqiang Yang 3 , Zhongjun Zhou 1 , Jilong Zhang 1 , Zexing Qu 1
44.Energy transfer from two luteins to chlorophylls in light-harvesting complex II study by using exciton models with phase correction†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-12-04 , DOI: 10.1039/d3cp05278h
Jiarui Li 1 , Tao Zeng 2 , Zexing Qu 1 , Yu Zhai 3 , Hui Li 1
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2023-11-20 , DOI: 10.1002/anie.202316527
Chunyuan Kang 1 , Songyuan Tao 1 , Fan Yang 1 , Chengyu Zheng 1 , Zexing Qu 2 , Bai Yang 1
42.多共振热激活延迟荧光过程的理论研究
化学学报 张少秦 a 李美清 b 周中军*,a 曲泽星*,a ( 吉林大学化学学院 理论化学研究所 长春 130023) (b吉林省计算中心 长春 130012)
DOI: 10.6023/A22110472
41.单重态氧气分子的电子结构排布
化学教育 曲泽星 （吉林大学化学学院 理论化学研究所 吉林长春 １３００２３）
DOI: 10.13884/j.1003-3807hxjy.2022060188
40.Intermolecular resonance energy transfer between two lutein pigments in light-harvesting complex II studied by frenkel exciton models†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-08-30 , DOI: 10.1039/d3cp03092j
Jiarui Li 1 , Tao Zeng 2 , Yu Zhai 1 , Zexing Qu 1 , Hui Li 1
39.Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT
Molecules ( IF 4.2 ) Pub Date : 2023-04-05 , DOI: 10.3390/molecules28073257
Yujie Guo 1 , Lingyu Zhang 1 , Zexing Qu 1
38.Mesomerism induced temperature-dependent multicomponent phosphorescence emissions in ClBDBT
Chemical Science ( IF 7.6 ) Pub Date : 2023-08-17 , DOI: 10.1039/d3sc03963c
Zexing Qu 1 , Yujie Guo 1 , Jilong Zhang 1 , Zhongjun Zhou 1
37.Controlling the repair mechanisms of oxetanes through functional group substitution†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-05-02 , DOI: 10.1039/d3cp01019h
Yan Shen 1 , Shaoqin Zhang 2 , Yingli Su 1 , Zexing Qu 2 , Haisheng Ren 1
36.Ultraefficient Non-Doped Deep Blue Fluorescent OLED: Achieving a High EQE of 10.17% at 1000 cd m−2 with CIEy<0.08
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2023-07-19 , DOI: 10.1002/adfm.202304854
Chunya Du 1 , Hui Liu 1, 2 , Zhuang Cheng 1 , Shaoqin Zhang 3 , Zexing Qu 3 , Dezhi Yang 4 , Xianfeng Qiao 4 , Zujin Zhao 4 , Ping Lu 1
35.RDX分子内振动能量重分配的动力学研究
高等学校化学学报 张伶育，张继龙，曲泽星 （吉林大学化学学院, 理论化学研究所, 长春 130023）
34.Generation of singlet oxygen catalyzed by the room-temperature-stable anthraquinone anion radical†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-05-25 , DOI: 10.1039/d2cp01819e
Xiaowei Duan 1 , Zhongjun Zhou 1 , Xuri Huang 1 , Zexing Qu 1
33.Lack of the ESIPT band of aromatic ortho-aminoaldehyde derivatives triggered by N–H vibration†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-01-31 , DOI: 10.1039/d1cp05084b
Zhongjun Zhou 1 , Jilong Zhang 1 , Zexing Qu 1
32.Minimal Active Space for Diradicals Using Multistate Density Functional Theory
Molecules ( IF 4.2 ) Pub Date : 2022-05-27 , DOI: 10.3390/molecules27113466
Jingting Han 1 , Ruoqi Zhao 1, 2 , Yujie Guo 1 , Zexing Qu 1 , Jiali Gao 2, 3, 4
31.Dearomatization of Benzenoid Arenes Triggered by Triplet Excited State Intramolecular Proton Transfer
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2022-06-28 , DOI: 10.1021/acs.jpca.2c02930
Zhongjun Zhou 1 , Jilong Zhang 1 , Zexing Qu 1
30.Community Reaction Network Reduction for Constructing a CoarseGrained Representation of Combustion Reaction Mechanisms
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-04-20 , DOI: 10.1021/acs.jcim.2c00240
Lin Ji 1 , Yue Li 1 , Jie Wang 1 , An Ning 1 , Naixin Zhang 1 , Shengyao Liang 1 , Jiyun He 1 , Tianyu Zhang 1 , Zexing Qu 2 , Jiali Gao 3, 4
29.A theoretical roadmap for the best oxygen reduction activity in two-dimensional transition metal tellurides†
Chemical Science ( IF 7.6 ) Pub Date : 2022-08-25 , DOI: 10.1039/d2sc03686j
Xin Yang 1, 2 , Hanyu Liu 1, 2, 3, 4 , Zexing Qu 5 , Yu Xie 1, 2, 3 , Yanming Ma 1, 2, 4
28.Top-Down Rational Engineering of Heteroatom-Doped Graphene Quantum Dots for Laser Desorption/Ionization Mass Spectrometry Detection and Imaging of Small Biomolecules
Analytical Chemistry ( IF 6.7 ) Pub Date : 2022-05-16 , DOI: 10.1021/acs.analchem.2c00802
Zehui Jin 1 , Meng Liu 1 , Xiaodan Huang 1 , Xuemeng Zhang 1 , Zexing Qu 2 , Jun-Jie Zhu 1 , Qianhao Min 1
27.Surface molecule induced effective light absorption and charge transfer for H2 production photocatalysis in a carbonized polymer dots-carbon nitride system
Applied Catalysis B: Environment and Energy ( IF 20.2 ) Pub Date : 2022-01-04 , DOI: 10.1016/j.apcatb.2022.121064
Mei Han 1 , Chunyuan Kang 1 , Zexing Qu 1, 2 , Shoujun Zhu 1, 3 , Bai Yang 1, 3
26.Impact of ΔEST on Delayed Fluorescence Rate, Lifetime, and Intensity Ratio of Tetrahedral Cu(I) Complexes: Theoretical Simulation in Solution and Solid Phases
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-02-26 , DOI: 10.1021/acs.jpclett.1c00119
Teng-Fei He 1 , Ai-Min Ren 1 , Guo-Hui Li 2 , Ze-Xing Qu 1 , Jing-Fu Guo 3 , Xue-Li Hao 1 , Yuan-Nan Chen 1 , Lu Shen 1 , Yun-Li Zhang 1 , Lu-Yi Zou 1
25.A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2021-12-06 , DOI: 10.1063/5.0072004
You Li 1 , Jingmin Liu 1 , Jiarui Li 1 , Yu Zhai 1 , Jitai Yang 1 , Zexing Qu 1 , Hui Li 1
24.Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2021-10-04 , DOI: 10.1021/acs.jcim.1c00635
Xue-Hui Guo 1 , Li-Bo Yu 1 , Xue-Li Hao 1 , Teng-Fei He 1 , Jing-Fu Guo 2 , Xue Wei 1 , Wei-Bo Cui 1 , Li-Ying Yu 1 , Ze-Xing Qu 1 , Ai-Min Ren 1
23.The C–H bond activation by non‑heme oxidant [(N4Py)FeIV(O)]2+ with external electric feld
Theoretical Chemistry Accounts ( IF 1.6 ) Pub Date : 2020-03-13 , DOI: 10.1007/s00214-020-2581-4
Meng Wang , Zexing Qu
22.Reactivities of singlet oxygen: open-shell or closed-shell?†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-06-03 , DOI: 10.1039/d0cp02466j
Zexing Qu 1
21.Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-07-16 , DOI: 10.1021/acs.jctc.0c00208
Zexing Qu 1 , Yingjin Ma 2, 3
20.A self-consistent coulomb bath model using density fitting
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-05-05 , DOI: 10.1002/jcc.26211
Xin Chen 1, 2 , Zexing Qu 1 , Bingbing Suo 3 , Jiali Gao 2, 4, 5
19.Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450†
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-07-14 , DOI: 10.1039/c9dt03056e
Zhiqiang Fu 1 , Lili Yang 2 , Dongru Sun 3 , Zexing Qu 2 , Yufen Zhao 3 , Jiali Gao 4 , Yong Wang 3
18.Metabolic Reprogramming in Cancer Is Induced to Increase Proton Production
Cancer Research ( IF 12.5 ) Pub Date : 2020-01-13 , DOI: 10.1158/0008-5472.can-19-3392
Huiyan Sun 1, 2, 3 , Yi Zhou 3 , Michael Francis Skaro 3 , Yiran Wu 4 , Zexing Qu 1, 5 , Fenglou Mao 3 , Suwen Zhao 4 , Ying Xu 1, 2, 3
17.Allosteric Impact of the Variable Insert Loop in Vaccinia H1-Related (VHR) Phosphatase
Biochemistry ( IF 2.9 ) Pub Date : 2020-04-29 , DOI: 10.1021/acs.biochem.0c00245
Victor A Beaumont 1 , Krystle Reiss 1 , Zexing Qu 1, 2 , Brandon Allen 1 , Victor S Batista 1 , J Patrick Loria 1, 3
16.Theoretical study of the photochemical isomerization process of perfuoroaryltetrahedrane to perfuoroarylcyclobutadiene mediated by 9,10‑dicyanoanthracene
Theoretical Chemistry Accounts ( IF 1.6 ) Pub Date : 2019-05-14 , DOI: 10.1007/s00214-019-2459-5
Qi Sheng , Hui Weng , Wei Feng , Zhongjun Zhou , Xuri Huang , Zexing Qu , Tao Zhang
15.Bond-breakage-dependent dissociative ionization of an asymmetric molecule in an intense femtosecond laser field
Physical Review A ( IF 2.6 ) Pub Date : 2019-02-19 , DOI: 10.1103/physreva.99.023423
Pan Ma , Chuncheng Wang , Sizuo Luo , Xiaokai Li , Wenhui Hu , Jiaqi Yu , Xitao Yu , Xu Tian , Zexing Qu , Dajun Ding
14.Intermolecular vibrational energy transfers in nitro-energetic molecules: A first-principles molecular dynamics study
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2019-08-12 , DOI: 10.1016/j.cplett.2019.136675
Rui Wang , Wanrun Jiang , Zexing Qu , Yu Zhu , Yanqiang Yang , Zhigang Wang
13.Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2
Frontiers in Chemistry ( IF 3.8 ) Pub Date : 2018-09-27 , DOI: 10.3389/fchem.2018.00406
Lili Yang 1 , Xin Chen 1 , Zexing Qu 1 , Jiali Gao 1, 2
12.The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-11-02 , DOI: 10.1016/j.cplett.2017.10.061
Xinwei Guo , Zexing Qu , Jiali Gao
11.Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2017-02-13 00:00:00 , DOI: 10.1021/acs.jctc.6b01176
Adam Grofe 1, 2 , Zexing Qu 1 , Donald G Truhlar 2 , Hui Li 1 , Jiali Gao 1, 2
10.Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2016-06-07 00:00:00 , DOI: 10.1021/acs.jpclett.6b00915
Haisheng Ren 1 , Makenzie R Provorse 1, 2 , Peng Bao 3 , Zexing Qu 4 , Jiali Gao 1, 4
RSC Advances ( IF 3.9 ) Pub Date : 2016-06-22 00:00:00 , DOI: 10.1039/c6ra12684g
Chui-peng Kong 1, 2, 3, 4, 5 , Ran Jia 1, 2, 3, 4 , Yu-guang Zhao 2, 3, 4, 6, 7 , Jian Wang 1, 2, 3, 4 , Ze-xing Qu 1, 2, 3, 4 , Hong-xing Zhang 1, 2, 3, 4
8.Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2016-12-07 00:00:00 , DOI: 10.1021/acs.jctc.6b00733
Rui-Jie Xue 1 , Adam Grofe 2 , He Yin 1 , Zexing Qu 1 , Jiali Gao 1, 2 , Hui Li 1
7.多组态密度泛函理论及透热与绝热势能面的构建
高校学报 曲泽星1 , 高加力1,2 DOI: 10. 7503 / cjcu20150629
6.Photoisomerization of Silyl-Substituted Cyclobutadiene Induced by σ → π* Excitation: A Computational Study
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2015-01-07 00:00:00 , DOI: 10.1021/jp503220q
Zexing Qu 1 , Chen Yang 1 , Chungen Liu 1
5.A non-adiabatic dynamics study of octatetraene: The radiationless conversion from S 2 to S 1
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2013 Dec 28 , DOI: 10.1063/1.4853715
Zexing Qu 1 , Chungen Liu 1
4.Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2012-06-01 00:00:00 , DOI: 10.1021/jp3027447
Shushu Zhang 1 , Zexing Qu , Peng Tao , Bernard Brooks , Yihan Shao , Xiaoyuan Chen , Chungen Liu
3.Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2011 Jan 14 , DOI: 10.1063/1.3533363
Zexing Qu 1 , Shushu Zhang 1 , Chungen Liu 1 , Jean-Paul Malrieu 2
2.Excitation energy calculation of conjugated hydrocarbons: A new Pariser–Parr–Pople model parameterization approaching CASPT2 accuracy
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2011 Jan 14 , DOI: 10.1063/1.3526066
Dawei Zhang 1 , Zexing Qu 1 , Chungen Liu 1 , Yuansheng Jiang 1
1.Open-Shell Ground State of Polyacenes: A Valence Bond Study
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2009-06-15 00:00:00 , DOI: 10.1021/jp9015728
Zexing Qu 1 , Dawei Zhang 1 , Chungen Liu 1 , Yuansheng Jiang 1
