课题组在理论方法/算法发展上取得一定的突破:1.预测主客体分子包合自由能的MD/QM/CSM方法;2.应用于连续介质溶剂模型的HGM可变原子半径方法。
近年代表性文章:
(a)理论方法/算法发展
1. How are N-methylcarbamates encapsulated by β-cyclodextrin: Insight into binding mechanism, X. Bao, X. Liu, R. Dou, S. Xu, D. Liu, J. Luo, X. Gong, C. F. Wong, B. Zhou∗ (通讯作者), Phys. Chem. Chem. Phys., DOI: 10.1039/D3CP01252B (2023).
2. Why 2,6-di-methyl-beta-cyclodextrin can encapsulate OH-substituted naphthalenes better than beta-cyclodextrin: Binding pose, non-covalent interaction and solvent effect, K. Chen, R. Ye, X. Liu, C. F. Wong, S. Xu, J. Luo, X. Gong, B. Zhou∗ (通讯作者), Comput. Theor. Chem., 1206, 113496 (2021).
3. Exploring host-guest binding mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach, R. Ye, X. Nie, Y. Zhou, C. F. Wong, X. Gong, W. Jiang, W. Tang, Y. A. Wang, T. Heine, B. Zhou∗ (通讯作者), Chem. Phys. Lett., 648, 170-177 (2016).
4. Variable van der Waals Radii Derived from a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatics Calculation, R. Ye, X. Nie, C. F. Wong, X. Gong, Y. A. Wang, T. Heine, B. Zhou* , (通讯作者) Zeitschrift für Physikalische Chemie, 230, 681-701 (2016).
(b)理论应用研究
1. Exploring the correlation between azido-tetrazolo tautomerizations and the isomer structures: electron density of bonding N atoms and N-N bond polarity, Z. Wu, J. Hu, G. Lu, B. Zhou (通讯作者), J. Phys. Chem. A, (2024, accepted).
2. Exploring the thermal decomposition and detonation mechanisms of 2,4-dinitroanisole by TG-FTIR-MS and molecular simulations, N. Yang, T. Wu, S. Xu, B. Zhou (通讯作者), RSC Advances, (2024, accepted).
Why heptakis(2,3-di-O?acetyl)?beta-cyclodextrin can separate terbutaline enantiomers better than beta-?cyclodextrin: nonbonding and hydrophobic interactions, R. Dou, K. Chen, G. Chi, J. Luo, C. F. Wong, B. Zhou* , (通讯作者), J. Incl. Phenom. Macrocycl. Chem, 100,189–195 (2021).
3. Hf-MOF catalyzed Meerwein− Ponndorf− Verley (MPV) reduction reaction: Insight into reaction mechanism, Y. Lin, Q. Bu, J. Xu, X. Liu, X. Zhang, G. Lu*, B. Zhou∗ (通讯作者), Molecular Catalysis, 502, 111405 (2021).
4. TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids, A. Ali, M. I., Z. Zhang, J. Cao, R. Geng, B. Zhou∗ (通讯作者), W. Tang*, Phys. Chem. Chem. Phys., 22, 7864-7874 (2020).
5. A DFT study on the mechanism of Rhodium-Catalyzed Regioselective Hydrothiolation of the Allyl Amine, L. Feng, G. Lu*, B. Zhou∗ (通讯作者), Molecular Catalysis, 468, 62-74, (2019).
6. A Concerted Addition Mechanism in [Hmim]Br-Triggered Thiol-Ene Reactions: A Typical “Ionic Liquid Effect” Revealed by DFT and Experimental Studies, L. Feng, R. Ye, G. Lu*, B. Zhou∗ (通讯作者), New Journal of Chemistry, accepted, (2019).
7. Microencapsulation thermodynamics of methylated β-cyclodextrins with bile salt: enthalpy, entropy, and solvent effect,P. Dang, R. Ye, F. Meng, Y. Han, Y. Zhou, X. Gong, B. Zhou∗, (通讯作者), J. Incl. Phenom. Macrocycl. Chem., 88, 181–189 (2017).
(c)理论与实验合作
1. In situ no-slot joint integration of half C(CN)3 cocatalyst into g-C3-N4 scaffold: An absolute metal-free in-plane heterosystem for efficient and selective photoconversion of CO2 into CO, Y. Yang*, Z. Tang, B. Zhou, Y. Zhou*, et al, Applied Catalysis B: Environmental, 264, 118470 (2020).
2. A combined experimental and DFT mechanistic study for the unexpected nitrosolysis of N-hydroxymethyldialkylamines in fuming nitric acid, Y. Zhang, J. Luo*, B. Zhou∗ et al, (通讯作者), RSC Adv., 8, 19310-19316 (2019).
3. Binary hole transport materials blending to linearly tune HOMO level for high efficiency and stable perovskite solar cells, X. Yin, W. Tang, Y. Yan, B. Zhou, et al., Nano Energy, 51, 680-687 (2018).
4. Fluorescence quenching based alkaline phosphatase activity detection, Y. Mei, Q. Hu, B. Zhou, J. Kong, et al., TALANTA, 176, 52-58 (2018).
5. Metal-to-ligand charge-transfer-based visual detection of alkaline phosphatase activity, M. He, Q. Hu, B. Zhou, J. Kong, X. Zhang, Anal. Sci., 34, 341-347, (2018).
6. One-step facile synthesis of a simple carbazole-cored hole transport material for high-performance perovskite solar cells, X. Yin, W. Tang, Y. Yan, B. Zhou, et al., Nano Energy, 40, 163-169 (2017).
7. Facile preparation and the stepwise formation mechanistic investigation of gram-scale nitrogen-doped graphene quantum dots, R. Tian, W. Jiang*, B. Zhou, et al., J. Mater. Chem.C 5, 9174-9180 (2017).
8. Synthesis and evaluation of a new furfuran-based rhodamine B fluorescent chemosensor for selective detection of Fe3+ and its application in living-cell imaging, T. Zhou, B. Zhou, X. Bao, et al., Sensor. Actuat. B-Chem. 253, 292-301 (2017).
9. Synthesis and evaluation of a new fluorescein and rhodamine B-based chemosensor for highly sensitive and selective detection of cysteine over other amino acids and its application in living cell imaging, H. Chen, B. Zhou, X. Bao, et al., Sensor. Actuat. B-Chem. 251, 481-489 (2017).
10. Organocatalyzed and Mechanochemical-solvent free synthesis of novel and functionalized biphenyl substituted Thiazolidinones as potent Tyrosinase inhibitors: SAR and molecular modelling studies, S. Mutahir, M. A. Khan, I. U. Khan, M. Yar, M. Ashraf, S. Tariq, R. Ye, B. Zhou∗, (通讯作者), European Journal of Medicinal Chemistry, 134, 406-414 (2017).
11. Facile colorimetric assay of alkaline phosphatase activity using Fe(II)-phenanthroline reporter, Q. Hu, B. Zhou (共第一作者), P. Dang, L. Li, J. Kong, X. Zhang, Analytica Chimica Acta 950, 170-177 (2017).
12. Acceptor manipulation of bisalkylthiothienyl benzo[1,2-b:4,5-b']dithiophene core-structured oligomers for efficient organic photovoltaics, X. Yin, Q. An, J. Yu, Z. Xu, P. Deng, Y., B. Zhou, F. Zhang, W. Tang, Dyes and Pigments 140, 512-519 (2017).
13. Effect of bisalkylthio side chains onbenzo[1,2-b:4,5-b'] dithiophene-based polymers for organic solar cells, P. Deng, J. Yu, X. Yin, Y. Geng, B. Zhou, F. Zhang, W. Tang, Dyes and Pigments 138, 47-55 (2017).
14. Bisalkylthio side chain manipulation on two-dimensional benzo[1,2-b:4,5-b']dithiophene copolymers with deep HOMO levels for efficient organic photovoltaics, J. Yu, X. Yin, Z. Xu, P. Deng, Y. Han, B. Zhou, W. Tang, Dyes and Pigments 136, 312-320 (2017).
15. Synthesis and evaluation of a novel rhodamine B-based 'off-on' fluorescent chemosensor for the selective determination of Fe3+ ions, H. Chen, X. Bao, H. Shu, B. Zhou, R. Ye, J. Zhu, Sensor. Actuat. B-Chem. 242, 921-931 (2017).
16. Synthesis and evaluation of a novel fluorescent chemosensor for glutathione based on a rhodamine B and N-[4-(carbonyl) phenyl] maleimide conjugate and its application in living cell imaging, H. Shu, X. Wu, B. Zhou, Y. Han, M. Jin, J. Zhu, X. Bao, Dyes and Pigments 136, 535-542 (2017).
17. Turn-On Colorimetric Platform for Dual Activity Detection of Acid and Alkaline Phosphatase in Human Whole Blood, Q. Hu, B. Zhou (共第一作者), F. Li, J. Kong, X. Zhang, Chem. Asian J. 11, 3040-3045 (2016).
18. Facile sulfa-Michael reactions with sodium arylsulfinates in water: the promotion of water on the reaction, G Lu, C Cai, R Ye, B. Zhou* (通讯作者), ACS Sustainable Chemistry & Engineering 4, 1804-1809 (2016).
(d)学术专著
1.X. Liu X., B. Zhou, F. Ahmed, A. Tkalych, A. Miyamoto and D. R. Salahub, “Multiscale Modelling of in-situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles”, « Quantum Modeling of Complex Molecular Systems », Springer, 2015.