个人简介
2018 - Professor, School of chemistry and chemical engineering, Nanjing University
2010 - 2018 Associate Professor, School of chemistry and chemical engineering, Nanjing University
2007 - 2009 Postdoctoral Research Fellow at Department of Physics, RWTH Aachen University (Germany)
2007 Ph. D. in theoretical and computational chemistry, Nanjing University
2002 Bachelor of Science, Nanjing University
研究领域
Density matrix renormalization group and other advances on numerical renormalization group methods for large correlated systems
Molecule design through Materials Genome Initiative by via machine learning and high-throughput computational virtual screening
Optoelectronic processes in organic photovolataics
Excited states in macromolecules and condensed phases
近期论文
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Chao-Rui Li, Yu-Li Lei, Hua Li, Miao Ni, Dong-Rui Yang, Xiao-Yu Xie, Yuan-Fan Wang, Hai-Bo Ma, Wei-Gao Xu, Xing-Hua Xia, Suppressing Non-Radiative Relaxation through Single-Atom Metal Modification for Enhanced Fluorescence Efficiency in Molybdenum Disulfide Quantum Dots Angew. Chem. Int. Ed. in press (2022).
Yingqi Tian, Zhaoxuan Xie, Zhen Luo, Haibo Ma, A Mixed-Precision Implementation of the Density Matrix Renormalization Group doi: 10.26434/chemrxiv-2022-5q7rg (2022).
Yuli Lei, Zhenfa Zheng, Luis Vasquez, Jin Zhao, Jing Ma, Haibo Ma, Enhanced Electron Transfer and Spin Flip Through Spin-Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulation J. Phys. Chem. Lett. 13, 4840-4848 (2022).
Zhi-Wen Zhao, Yun Geng, Alessandro Troisi, Haibo Ma, Performance prediction and experimental optimization assisted by machine learning for organic photovoltaics Adv. Intell. Syst. 4, 2100261 (2022). (Invited Review) (Hot Topic: Artificial Intelligence and Machine Learning)
Yuli Lei, Haibo Ma, Luis Vasquez, Ab initio Nonadiabatic Dynamics of Semiconductor Materials via Surface Hopping Method Chin. J. Chem. Phys. 35, 16-37 (2022). (Invited Review in honor of the 100th anniversary of the birth of Academician Nanquan Lou)
Yifan Cheng, Zhaoxuan Xie, Haibo Ma, Post-Density Matrix Renormalization Group for Describing Dynamic Electron Correlation with Large Active Spaces J. Phys. Chem. Lett. 13, 904-915 (2022). (Invited Perspective)
Yihe Xu, Zhaoxuan Xie, Xiaoyu Xie, Ulrich Schollwöck, Haibo Ma, Stochastic Adaptive Single-Site Time-Dependent Variational Principle JACS Au 2, 335-340 (2022).
Wen Li, Hong-Qing Wang, Wen-Tong Gao, Zhang-Xia Wang, Pan Xu, Haibo Ma, Chenghui Li, A Strong and Rigid Coordination Adaptable Network that can be Reprocessed and Recycled at Mild Conditions CCS Chemistry doi: 10.31635/ccschem.022.202101672 (2022).
Ke Wang, Zhaoxuan Xie, Zhen Luo, Haibo Ma, Low-Scaling Excited State Calculation Using the Block Interaction Product State J. Phys. Chem. Lett. 13, 462−470 (2022).
Xiaobo Zhang, Weiwei Chen, Xiaoyu Xie, Yue Zhang, Zhicong Chao, Haibo Ma, Ying Liu, Huangxian Ju, Energy Pumping by Surface Collectors on Upconversion Nanoparticle for Extended Transfer and Efficient Self-evaluable Photodynamic Therapy CCS Chemistry 4, 1251–1262 (2022).
Wei Li, Haibo Ma, Shuhua Li, Jing Ma, Computational and Data Driven Molecular Material Design Assisted by Low Scaling Quantum Mechanics Calculations and Machine Learning Chem. Sci. 12, 14987-15006 (2021). (Invited Review)
Yunhao Liu, Ke Wang, Haibo Ma, Evaluating First-Order Molecular Properties of Delocalized Ionic or Excited States in Molecular Aggregates by Renormalized Excitonic Method Chin. J. Chem. Phys. 34, 670-682 (2021). (Invited article in honor of the Prof. John Z.H. Zhang Festschrift for celebrating his 60th birthday)
Sam Mardazad, Yihe Xu, Xuexiao Yang, Martin Grundner, Ulrich Schollwöck, Haibo Ma, Sebastian Paeckel, Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer J. Chem. Phys. 155, 194101 (2021). (Cover, Featured article)
Hai Lei, Quan Ma, Wenfei Li, Jing Wen, Haibo Ma, Meng Qin, Wei Wang, Yi Cao, An ester bond underlies the mechanical strength of a pathogen surface protein Nat. Commun. 12, 5082 (2021).
Ke Niu, Feng Yang, Théophile Gaudin, Haibo Ma, Wei-Hai Fang, Theoretical Study of Effects of Solvents, Ligands and Anions on Separation of Trivalent Lanthanides and Actinides Inorgan. Chem. 60, 9552-9562 (2021).
Zhangxia Wang, Haibo Ma, Mechanisms of a Cyclobutane-Fused Lactone Hydrolysis in Alkaline and Acidic Conditions Molecules 26, 3519 (2021). (Invited article for Special topic of Computational Design and Modelling of Organic Materials for Energy Applications)
Chengwei Shan, Fei Meng, Jiahao Yu, Zhangxia Wang, WenhuiLi, Dongyu Fan, Rui Chen, Haibo Ma, Gongqiang Li, Aung Ko Ko Kyaw, An Ultrafast-Response and High-Detectivity Self-Powered Perovskite Photodetector Based on Triazine-derived Star-shaped Small Molecule as Dopant-free Hole Transporting Layer J. Mater. Chem. C 9, 7632-7642 (2021).
Yaping Wen, Yunhao Liu, Bohan Yan, Théophile Gaudin, Jing Ma, Haibo Ma, Simultaneous Optimization of Donor/Acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors J. Phys. Chem. Lett. 12, 4980–4986 (2021).
Zhiwei Wang, Heyuan Liu, Xiaoyu Xie, Chunfeng Zhang, Rui Wang, Lan Chen, Yihe Xu, Haibo Ma, Weihai Fang, Yao Yao, Hai Sang, Xiaoyong Wang, Xiyou Li, Min Xiao, Free-triplet generation with improved efficiency in tetracene oligomers through spatially separated triplet pair states Nat. Chem. 13, 559–567 (2021).
Théophile Gaudin, Haibo Ma, Substructure shock-friction theory for molecular transport in liquids J. Mol. Liq. 330, 115655 (2021).
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