Phosphorus-Mediated Local Charge Distribution of N-Configuration Adsorption Sites with Enhanced Zincophilicity and Hydrophilicity for High-Energy-Density Zn-Ion Hybrid Supercapacitors
Lu, Wen, Xie, Bin-Bin, Yang, Chen, Tian, Cong, Yan, Lei, Ning, Jiqiang, Li, Sha, Zhong, Yijun, Hu, Yong
Published in Small (Weinheim an der Bergstrasse, Germany) (01.11.2023)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.11.2023)
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Journal Article
Quantum mechanics/molecular mechanics studies on mechanistic photophysics of cytosine aza-analogues: 2,4-diamino-1,3,5-triazine and 2-amino-1,3,5-triazine in aqueous solution
Chang, Xue-Ping, Zhao, Geng, Zhang, Teng-Shuo, Xie, Bin-Bin
Published in Physical chemistry chemical physics : PCCP (15.03.2023)
Published in Physical chemistry chemical physics : PCCP (15.03.2023)
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Journal Article
Multi-fidelity machine learning for predicting bandgaps of nonlinear optical crystals
Yu, Zhaoxi, Xue, Pujie, Xie, Bin-Bin, Shen, Lin, Fang, Wei-Hai
Published in Physical chemistry chemical physics : PCCP (06.06.2024)
Published in Physical chemistry chemical physics : PCCP (06.06.2024)
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Journal Article
Quantum mechanics/molecular mechanics studies on the excited-state decay mechanisms of cytidine aza-analogues: 5-azacytidine and 2′-deoxy-5-azacytidine in aqueous solution
Chang, Xue-Ping, Fan, Feng-Ran, Zhang, Teng-Shuo, Xie, Bin-Bin
Published in Physical chemistry chemical physics : PCCP (04.10.2023)
Published in Physical chemistry chemical physics : PCCP (04.10.2023)
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Journal Article
Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations
Xie, Bin-Bin, Tang, Xiu-Fang, Liu, Xiang-Yang, Chang, Xue-Ping, Cui, Ganglong
Published in Physical chemistry chemical physics : PCCP (15.12.2021)
Published in Physical chemistry chemical physics : PCCP (15.12.2021)
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Journal Article
Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations
Li, Chun-Xiang, Guo, Wei-Wei, Xie, Bin-Bin, Cui, Ganglong
Published in The Journal of chemical physics (21.08.2016)
Published in The Journal of chemical physics (21.08.2016)
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Journal Article
A theoretical insight into excited-state decay and proton transfer of p -nitrophenylphenol in the gas phase and methanol solution
Tang, Xiu-Fang, Jia, Pei-Ke, Zhao, Yanying, Xue, Jiadan, Cui, Ganglong, Xie, Bin-Bin
Published in Physical chemistry chemical physics : PCCP (31.08.2022)
Published in Physical chemistry chemical physics : PCCP (31.08.2022)
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Journal Article
Nonadiabatic dynamics simulation of photoinduced ring-opening reaction of 2(5)-thiophenone with internal conversion and intersystem crossing
Xie, Bin-Bin, Liu, Bo-Long, Tang, Xiu-Fang, Tang, Diandong, Shen, Lin, Fang, Wei-Hai
Published in Physical chemistry chemical physics : PCCP (28.04.2021)
Published in Physical chemistry chemical physics : PCCP (28.04.2021)
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Journal Article
Combined QM (MS-CASPT2)/MM studies on photocyclization and photoisomerization of a fulgide derivative in toluene solution
Peng, Ling-Ya, Li, Zi-Wen, Fang, Qiu, Xie, Bin-Bin, Xia, Shu-Hua, Cui, Ganglong
Published in Physical chemistry chemical physics : PCCP (14.12.2022)
Published in Physical chemistry chemical physics : PCCP (14.12.2022)
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Journal Article
Benchmarking of DFT functionals for the kinetics and mechanisms of atmospheric addition reactions of OH radicals with phenyl and substituted phenyl‐based organic pollutants
Ma, Fangfang, Xie, Hong‐Bin, Chen, Jingwen
Published in International journal of quantum chemistry (16.05.2018)
Published in International journal of quantum chemistry (16.05.2018)
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Journal Article
CASPT2//CASSCF studies on mechanistic photophysics of 3-hydroxyflavone
Chang, Xue-Ping, Fan, Feng-Ran, Zhao, Geng, Ma, Xiantao, Zhang, Teng-Shuo, Xie, Bin-Bin
Published in Chemical physics (01.11.2023)
Published in Chemical physics (01.11.2023)
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