精细化工

1.化学反应机理的理论计算
2.发展描述符设计催化剂
3.应用机器学习方法进行材料筛选
代表性论文
[1]Jialu Chen, Xueyao Zhou, Yaolong Zhang, and Bin Jiang. “Vibrational Control of Selective Bond Cleavage in Dissociative Chemisorption of Methanol on Cu(111)”, Nat. Commun., 9(1), 1-7 (2018)
[2] Jialu Chen, Wenjun Xu, and Ruiqin Zhang. “Optimization of Chemical Synthesis with Heuristic Algorithms”, Phys. Chem. Chem. Phys. 25 (2023): 4323-4331.
[3] Jialu Chen, Alexis Markovits, and Ruiqin Zhang. “Peculiar Adsorption Induced by Strong Hydrogen Bonds on Perfect Anatase (0 0 1) Surface”, Appl. Surf. Sci., 2022, 594: 153397.
[4] Jialu Chen and Ruiqin Zhang. “Volcano Plots of Reaction Yields in Cross-Coupling Catalysis”, J. Phys. Chem. Lett., 13(2), 520-526 (2022)
[5] Jialu Chen, Wenjun Xu and Ruiqin Zhang. “Δ-Machine Learning-driven Discovery of Double Hybrid Organic–Inorganic Perovskites”, J. Mater. Chem. A, 10, 1402-1413 (2022)
[6] Jialu Chen, Wenjun Xu and Ruiqin Zhang. “A Machine Learning Approach Using Frequency Descriptor for Molecular Property Predictions”, New J. Chem., 45(44), 20672–20680 (2021)
[7] Jialu Chen, Liang Sun, Simin Wang, Fujia Tian, Haoqi Zhu, Ruiqin Zhang, and Liang Dai. “Crowding-induced Polymer Trapping in a Channel”, Phys. Rev. E, 104(5), 054502 (2021)
[8] Jialu Chen, Liang Sun and Ruiqin Zhang. “Reaction Mechanisms of Cyclo[18]carbon and Triplet Oxygen”, Phys. Chem. Chem. Phys, 23, 17545 (2021)
[9] Jialu L. Chen, Ruiqin Q. Zhang. “Strong Interaction between Cyclo[18]Carbon and Graphene”, Adv. Theory Simul, 4, 2100022 (2021)
[10] Jialu Chen, Xueyao Zhou, and Bin Jiang. “Eley Rideal recombination of hydrogen atoms on Cu(111): Quantitative Role of Electronic Excitation in Cross Sections and Product Distributions”, J. Chem. Phys., 150, 061101 (2019)

[1]Jialu Chen, Xueyao Zhou, Yaolong Zhang, and Bin Jiang. “Vibrational Control of Selective Bond Cleavage in Dissociative Chemisorption of Methanol on Cu(111)”, Nat. Commun., 9(1), 1-7 (2018)

[2] Jialu Chen, Wenjun Xu, and Ruiqin Zhang. “Optimization of Chemical Synthesis with Heuristic Algorithms”, Phys. Chem. Chem. Phys. 25 (2023): 4323-4331.

[3] Jialu Chen, Alexis Markovits, and Ruiqin Zhang. “Peculiar Adsorption Induced by Strong Hydrogen Bonds on Perfect Anatase (0 0 1) Surface”, Appl. Surf. Sci., 2022, 594: 153397.

[4] Jialu Chen and Ruiqin Zhang. “Volcano Plots of Reaction Yields in Cross-Coupling Catalysis”, J. Phys. Chem. Lett., 13(2), 520-526 (2022)

[5] Jialu Chen, Wenjun Xu and Ruiqin Zhang. “Δ-Machine Learning-driven Discovery of Double Hybrid Organic–Inorganic Perovskites”, J. Mater. Chem. A, 10, 1402-1413 (2022)

[6] Jialu Chen, Wenjun Xu and Ruiqin Zhang. “A Machine Learning Approach Using Frequency Descriptor for Molecular Property Predictions”, New J. Chem., 45(44), 20672–20680 (2021)

[7] Jialu Chen, Liang Sun, Simin Wang, Fujia Tian, Haoqi Zhu, Ruiqin Zhang, and Liang Dai. “Crowding-induced Polymer Trapping in a Channel”, Phys. Rev. E, 104(5), 054502 (2021)

[8] Jialu Chen, Liang Sun and Ruiqin Zhang. “Reaction Mechanisms of Cyclo[18]carbon and Triplet Oxygen”, Phys. Chem. Chem. Phys, 23, 17545 (2021)

[9] Jialu L. Chen, Ruiqin Q. Zhang. “Strong Interaction between Cyclo[18]Carbon and Graphene”, Adv. Theory Simul, 4, 2100022 (2021)

[10] Jialu Chen, Xueyao Zhou, and Bin Jiang. “Eley Rideal recombination of hydrogen atoms on Cu(111): Quantitative Role of Electronic Excitation in Cross Sections and Product Distributions”, J. Chem. Phys., 150, 061101 (2019)