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个人简介

北京化学会理事长(2011年至今) 中国化学会CCS委员会委员(2006年至今) 中国化学会理论化学委员会主任(2006年至今) 亚太理论与计算化学家协会学术委员会理事(2007年至今) 国际量化期刊(Int. J. Quantum Chem)编委(2007年至今) J. Theore. & Comput. Chem.编委(2008年至今)

研究领域

我们致力于电子结构理论并且将其应用于光化学和光生物反应过程的研究中。本研究组开发或改进了用于计算有机和生物分子电子激发态的从头算算法。为了有效地处理复杂的分子体系,我们同时发展了结合量子化学和分子力学的计算方法。本组的主要工作都集中于有机化合物、蛋白分子以及相关的体系。

近期论文

查看导师最新文章 (温馨提示:请注意重名现象,建议点开原文通过作者单位确认)

Yang, Y.T., Fang, W.H., Benderskii, A., Long, R., Prezhdo, Oleg V., Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain Analysis, J. Phys. Chem. Lett. 2019, 10, 24, 7732–7739 Chen, W.K., Fang, W.H. and Cui, G.L., Integrating Machine Learning with the Multilayer Energy-Based Fragment Method for Excited States of Large Systems, J. Phys. Chem. Lett. 2019, 10, 24, 7836–7841 Liu Lin, Zemin Sun, Huiying Yao, Mengwei Yuan, Han Yang, Huifeng Li, Qinghua Zhang, Dawei Wang, Lin Gu, Genban Sun, Jia Zhu, Weihai Fang, and Zhiyong Tang, Tuning Surface Lattice Strain toward a Pt-Skin CoPtx Truncated Octahedron for Hydrogen Evolution Reaction, J. Phys. Chem. C 2019, 123, 49, 29722–29728 He, J.L., Fang, W.H. and Long, R., Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CH3NH3PbI3 perovskite: a time-domain ab initio study, Chem. Sci., 2019,10, 10079-10088 Yang, J.J., Liu, X.Y., Fang, W.H., Xiao, D.Q. and Cui, G.L., Photoinduced Carrier Dynamics at the Interface of Black Phosphorus and Bismuth Vanadate, J. Phys. Chem. A 2019, 123, 46, 10019–10029 Qiao, L., Fang, W.H. and Long, R., Ferroelectric Polarization Suppresses Nonradiative Electron-Hole Recombination in CH3NH3PbI3 Perovskites: A Time-Domain ab Initio Study, J. Phys. Chem. Lett. 2019, 10, 22, 7237–7244 Chen, W.K., Fang, W.H. and Cui, G.L., A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics, Phys. Chem. Chem. Phys., 2019,21, 22695-22699 Zhang, S., Fu, L., Wan, M.W., Song, J.J., Gao, L.H. and Fang, W.H., Peripheral Antimicrobial Peptide Gomesin Induces Membrane Protrusion, Folding, and Laceration, Langmuir, 2019, 35, 40, 13233–13242 Zhang, Z.S., Fang, W.H., Long, R. and Prezhdo, Oleg V., Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder, J. Am. Chem. Soc. 2019, 141, 39, 15557–15566 Xie, X.Y., Xiao, P., Fang, W.H., Cui, G.L. and Thiel W, Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO2 (110) Surface by First-Principles Calculations, ACS Catal. 2019, 9, 10, 9178–9187 Qiao, L., Long, R. and Fang, W.H., Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr3 Perovskites: Time-Domain Ab Initio Analysis, J. Phys. Chem. Lett. 2019, 10, 18, 5499–5506 Xie, X.Y., Liu, X.Y., Fang, Q., Fang, W.H., and Cui, G.L., Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide, J. Phys. Chem. A. 2019, 123, 36, 7693–7703 Xie, B.B. and Fang, W.H., Combined Quantum Trajectory Mean-Field and Molecular Mechanical (QTMF/MM) Nonadiabatic Dynamics Simulations on the Photoinduced Ring-Opening Reaction of 2(5H)-Thiophenone, ChemPhotoChem 2019, 3, 897 –906 Shen, L., Tang, D.D., Xie, B.B. and Fang, W.H., Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry, J. Phys. Chem. A 2019, 123, 34, 7337–7350 Tang, D.D., Fang, W.H., Shen, L. and Cui, G.L., Combining Meyer-Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application, Phys. Chem. Chem. Phys., 2019,21, 17109-17117 Fan, X.Z., Xiao, P., Jiao, Z.Q., Yang, T.T., Dai, X.J., Xu, W.G., Tan, J.D., Cui, G.L., Su, H.M. , Fang, W.H. and Wu, J., Neutral-Eosin-Y-Photocatalyzed Silane Chlorination Using Dichloromethane, Angew.Chem.Int. Ed. 2019, 58,12580 –12584 Zhang, T.S., Li, Z.W., Fang, Q., Barbatti, M, Fang, W.H. and Cui, G.L., Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene, J. Phys. Chem. A 2019, 123, 29, 6144–6151 Wang, T., Xia, L., Yang, J.J., Wang, H.B., Fang, W.H., Chen, H.Y., Tang, D.P., Asiri, A.M., Luo, Y.L., Cui, G.L. and Sun, X.P., Electrocatalytic N-2-to-NH3 conversion using oxygen-doped graphene: experimental and theoretical studies, Chem. Commun, 2019, 55, 7502-7505. Liu, X.Y., Chen, W.K., Fang, W.H. and Cui, G.L., Nonadiabatic Dynamics Simulations Reveal Distinct Effects of the Thickness of PTB7 on Interfacial Electron and Hole Transfer Dynamics in PTB7@MoS2 Heterostructures, J. Phys. Chem. Lett. 2019, 10, 11, 2949–2956 Fang, Y.G., Peng, Q., Fang, Q., Fang, W.H. and Cui, G.L., MS-CASPT2 Studies on the Photophysics of Selenium-Substituted Guanine Nucleobase, ACS Omega 2019, 4, 6, 9769–9777

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