Zexing Qu

发表

Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.

Jiali Gao, Peng Bao, Haisheng Ren, 2016, The journal of physical chemistry letters.

Intermolecular vibrational energy transfers in nitro-energetic molecules: A first-principles molecular dynamics study

Rui Wang, Zexing Qu, Wanrun Jiang, 2019, Chemical Physics Letters.

Metabolic Reprogramming in Cancer is Induced to Increase Proton Production.

Suwen Zhao, Fenglou Mao, Ying Xu, 2020, Cancer research.

A non-adiabatic dynamics study of octatetraene: the radiationless conversion from S2 to S1.

Chungen Liu, Zexing Qu, 2013, The Journal of chemical physics.

Dearomatization of Benzenoid Arenes Triggered by Triplet Excited State Intramolecular Proton Transfer.

Zhongjun Zhou, Zexing Qu, Jilong Zhang, 2022, The journal of physical chemistry. A.

Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlation.

Zexing Qu, Yingjin Ma, 2020, Journal of chemical theory and computation.

Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain.

J. Malrieu, Chungen Liu, Zexing Qu, 2011, The Journal of chemical physics.

Accurate potential surfaces for the ground state of H+C2 reaction

Xuri Huang, Zexing Qu, L. Fu, 2017 .

Minimal Active Space for Diradicals Using Multistate Density Functional Theory

Jiali Gao, Zexing Qu, Yujie Guo, 2022, Molecules.

Surface molecule induced effective light absorption and charge transfer for H2 production photocatalysis in a carbonized polymer dots-carbon nitride system

Shoujun Zhu, Zexing Qu, Bai Yang, 2022, Applied Catalysis B: Environmental.

Bond-breakage-dependent dissociative ionization of an asymmetric molecule in an intense femtosecond laser field

Sizuo Luo, Wenhui Hu, Jiaqi Yu, 2019, Physical Review A.

Open-shell ground state of polyacenes: a valence bond study.

Dawei Zhang, Yuansheng Jiang, Chungen Liu, 2009, The journal of physical chemistry. A.

Theoretical study of the photochemical isomerization process of perfluoroaryltetrahedrane to perfluoroarylcyclobutadiene mediated by 9,10-dicyanoanthracene

Xuri Huang, W. Feng, Zhongjun Zhou, 2019, Theoretical Chemistry Accounts.

A Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes.

B. Brooks, Y. Shao, Zexing Qu, 2012, The journal of physical chemistry. C, Nanomaterials and interfaces.

Community Reaction Network Reduction for Constructing a Coarse-Grained Representation of Combustion Reaction Mechanisms

Jiali Gao, Zexing Qu, Jiyun He, 2022, J. Chem. Inf. Model..

Network community detection based combustion reaction mechanism coarse graining method

Jiali Gao, Zexing Qu, Naixin Zhang, 2019 .

Photoisomerization of silyl-substituted cyclobutadiene induced by σ → π* excitation: a computational study.

Chungen Liu, Zexing Qu, Chen Yang, 2015, The journal of physical chemistry. A.

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.

D. Truhlar, Jiali Gao, Zexing Qu, 2017, Journal of chemical theory and computation.

Excitation energy calculation of conjugated hydrocarbons: a new Pariser-Parr-Pople model parameterization approaching CASPT2 accuracy.

Dawei Zhang, Yuansheng Jiang, Chungen Liu, 2011, The Journal of chemical physics.

Intrinsic Magnetism in Edge‐Reconstructed Zigzag Graphene Nanoribbons

Chungen Liu, Zexing Qu, 2013 .

A self‐consistent coulomb bath model using density fitting

Xin Chen, Zexing Qu, Bingbing Suo, 2020, J. Comput. Chem..

Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.

Jiali Gao, Zexing Qu, Hui Li, 2017, Journal of chemical theory and computation.

Theoretical Study on the Multiple Resonance Thermally Activated Delayed Fluorescence Process

Zhongjun Zhou, Zexing Qu, Meiqing Li, 2023, Acta Chimica Sinica.

Top-Down Rational Engineering of Heteroatom-Doped Graphene Quantum Dots for Laser Desorption/Ionization Mass Spectrometry Detection and Imaging of Small Biomolecules.

Qianhao Min, Zexing Qu, Meng Liu, 2022, Analytical chemistry.

Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT

Zexing Qu, Lingyu Zhang, Yujie Guo, 2023, Molecules.

A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system.

Zexing Qu, Hui Li, Yu Zhai, 2021, The Journal of chemical physics.

Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility

Zexing Qu, Ai-Min Ren, Xue-Hui Guo, 2021, J. Chem. Inf. Model..

Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450.

Jiali Gao, Yong Wang, Zexing Qu, 2020, Dalton transactions.

Rational adjustment to interfacial interaction with carbonized polymer dots enabling efficient large-area perovskite light-emitting diodes

Haotong Wei, Xiaoyu Zhang, Zexing Qu, 2023, Light, science & applications.

The allosteric impact of the variable insert loop in Vaccinia H1-related (VHR) phosphatase.

J. P. Loria, V. Batista, Victor Beaumont, 2020, Biochemistry.

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

Jiali Gao, Zexing Qu, Xin Chen, 2018, Front. Chem..

The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study

Jiali Gao, Zexing Qu, Xin Guo, 2018 .

Reactivities of singlet oxygen: open-shell or closed-shell?

Zexing Qu, 2020, Physical chemistry chemical physics : PCCP.

Ultrafast vibrational energy redistribution in cyclotrimethylene trinitramine (RDX).

Zexing Qu, Jilong Zhang, Lingyu Zhang, 2024, The Journal of chemical physics.

The C–H bond activation by non-heme oxidant [(N4Py)FeIV(O)]2+ with external electric field

Zexing Qu, Meng Wang, 2020, Theoretical Chemistry Accounts.