Publications
Books
1. Haibo Ma, Ulrich Schollwöck, Zhigang Shuai,
Density Matrix Renormalization Group-based Approaches in Computational Chemistry, Elsevier, Amsterdam (2022).
Book Chapters
2. Xiaoyu Xie, Yao Yao, Haibo Ma,
Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry
Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics, Eds. Chaoyuan Zhu, Jenny Stanford, 321-360 (2022).
1. Yaping Wen, Haibo Ma,
Accelerated discovery of new olecules for excitonic solar cells via machine learning and virtual screening
Chemical Modelling, Vol. 16, Eds. Michael Springborg, Jan-Ole Joswig, Royal Society of Chemistry, 1-38 (2021).
Peer-reviewed articles
2024
112. Jin Ma, Cheng Peng, Xiaoxiao Peng, Sicheng Liang, Zhixin Zhou, Kaiqing Wu, Ran Chen, Songqin Liu, Yanfei Shen, Haibo Ma, Yuanjian Zhang,
H2O2 Photosynthesis from H2O and O2 under Weak Light by Carbon Nitrides with the Piezoelectric Effect
J. Am. Chem. Soc. 146, 21147–21159 (2024).
111. Yihe Xu, Chungen Liu, Haibo Ma,
Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems
110. Wei Huang, Yifan Cheng, Haibo Ma,
Advances in electronic structure methods for strongly correlated molecular systems
Chin. Sci. Bull. 69, 3076-3087 (2024). (Invited Article)
109. Yu Shen, Jing Wen, Ting Wang, Gang Yang, Haibo Ma, Ming Lin, Mingjiang Xie, Xiangke Guo, Xuefeng Guo,
Surface N Sites Mediate the Formation of Li Metal Cluster@N-Enriched Hierarchically Porous Carbon for Ultrahigh-Capacity Lithium Storage
ACS Appl. Mater. Interfaces 16, 23130–23140 (2024).
108. Ke Wang, Yihe Xu, Xiaoyu Xie, Haibo Ma,
Theoretical investigation of distal charge separation in a perylenediimide trimer
107. Zhangxia Wang, Xiaoyu Xie, Haibo Ma,
Simultaneous Intra- and Intermolecular Singlet Fission in Bipentacene Macrocycle Aggregates
J. Phys. Chem. Lett. 15, 3523–3530 (2024).
106. Fangwen Peng, Zhen Luo, Yingjin Ma, Haibo Ma,
Theoretical Study of Aromaticity Reversal in Dimethyldihydropyrene Derivatives
Chin. J. Struct. Chem. 43, 100273 (2024). (Invited article in Memory of Professor Qianer Zhang)
105. Yifan Cheng, Haibo Ma,
Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems
J. Chem. Theory Comput. 20, 1988-2009 (2024).
104. Yinxuan Song, Wei Huang, Chungen Liu, Yibo Lei, Bingbing Suo, Haibo Ma,
Spin-Adapted Externally Contracted Multireference Configuration Interaction Method Based on Selected Reference Configurations
J. Phys. Chem. A 128, 958–971 (2024).
2023
103. Yuli Lei, Xiaoyu Xie, Haibo Ma, Jing Ma,
Vitality of Intralayer Vibration in hBN for Effective Long-Range Interlayer Hole Transfer across High Barriers in MoSe2/hBN/WSe2 Heterostructures
J. Phys. Chem. Lett. 14, 11190–11199 (2023).
102. Hai Lei, Quan Ma, Zhangxia Wang, Di Zhang, Xiaoyu Huang, Meng Qin, Haibo Ma, Wei Wang, Yi Cao,
Ester Bond: Chemically Labile Yet Mechanically Stable
ACS Nano 17, 16870-16878 (2023).
101. Yihe Xu, Yifan Cheng, Yinxuan Song, Haibo Ma,
New Density Matrix Renormalization Group Approaches for Strongly Correlated Systems Coupled with Large Environments
J. Chem. Theory Comput. 19, 4781–4795 (2023). (Invited review)
100. Yanping Liu, Xuexiao Yang, Lei Ye, Haibo Ma, Haiming Zhu,
Molecular stacking controlling coherent and incoherent singlet fission in polymorph rubrene single crystals
99. Zhangxia Wang, Xuexiao Yang, Haibo Ma, Xiaoyu Xie,
Optimizing through-space interaction for singlet fission by using macrocyclic structures
J. Mater. Chem. C 11, 6856-6866 (2023).
98. Zhaoxuan Xie, Yinxuan Song, Fangwen Peng, Jianhao Li, Yifan Cheng, Lingzhi Zhang, Yingjin Ma, Yingqi Tian, Zhen Luo, Haibo Ma,
Kylin 1.0: An ab-initio density matrix renormalization group quantum chemistry program
J. Comput. Chem. 44, 1316-1328 (2023).
97. Yingqi Tian, Haibo Ma,
High-Performance Computing for Density Matrix Renormalization Group
96. Yihe Xu, Chungen Liu, Haibo Ma,
Hierarchical Mapping for Efficient Simulation of Strong System-Environment Interactions
J. Chem. Theory Comput. 19, 426–435 (2023).
95. Lulu Fu, Haixia Hu, Qiang Zhu, Lifeng Zheng, Yuming Gu, Yaping Wen, Haibo Ma, Hang Yin, Jing Ma,
Machine learning assisted prediction of charge transfer properties in organic solar cells by using morphology-related descriptors
Nano Research 16, 3588–3596 (2023).
94. Ke Wang, Jing Ma, Haibo Ma,
Characterizing the excited states of large photoactive systems by exciton models
J. Chin. Chem. Soc. 70, 253-268 (2023). (Invited review in Memory of Prof. Sheng Hsien Lin)
2022
93. 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. 61, e2022073 (2022).
92. Yingqi Tian, Zhaoxuan Xie, Zhen Luo, Haibo Ma,
A Mixed-Precision Implementation of the Density Matrix Renormalization Group
J. Chem. Theory Comput. 18, 7260-7271 (2022).
91. 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).
90. 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)
89. 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)
88. 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)
87. Yihe Xu, Zhaoxuan Xie, Xiaoyu Xie, Ulrich Schollwöck, Haibo Ma,
Stochastic Adaptive Single-Site Time-Dependent Variational Principle
JACS Au 2, 335-340 (2022).
86. 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 4, 3781-3797 (2022).
85. 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).
84. 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).
2021
83. 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)
82. 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)
81. 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)
80. 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).
79. 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).
78. 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)
77. 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).
76. 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).
75. 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).
74. Théophile Gaudin, Haibo Ma,
Substructure shock-friction theory for molecular transport in liquids
J. Mol. Liq. 330, 115655 (2021).
73. Chaofeng Huang, Yaping Wen, Jin Ma, Dandan Dong, Yanfei Shen, Songqin Liu, Haibo Ma, Yuanjian Zhang,
Unraveling Fundamental Active Units in Carbon Nitride for Photocatalytic Oxidation Reactions
Nat. Commun. 12, 320 (2021).
2020
72. Guodong Wang, Chunfeng Zhang, Zhixing Liu, Rui Wang, Haibo Ma, Xiaoyong Wang, Min Xiao,
Singlet Fission Dynamics in Tetracene Single Crystals Probed by Polarization-Dependent Two-Dimensional Electronic Spectroscopy
J. Phys. Chem. A 124, 10447-10456 (2020).
71. Jingxiang Zou, Ke Niu, Haibo Ma, Shuhua Li, Wei-Hai Fang,
Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals
J. Phys. Chem. A 124, 8321-8329 (2020).
70. Fei Meng, Yaping Wen, Xue Lai, Wenhui Li, Aung Ko Ko Kyaw, Ren Zhang, Dongyu Fan, Yuheng Li, Mengzhen Du, Xiao Guo, Haibo Ma, Gongqiang Li, Xiao Wei Sun, Jianpu Wang,
Dopant-Free and Green-Solvent-Processable Hole Transporting Materials for Highly Efficient Inverted Planar Perovskite Solar Cells
Solar RRL 4, 2000327 (2020).
69. Xiaoyu Xie, Chunfeng Zhang, Haibo Ma,
Charge transfer via deep hole in the J51/N2200 blend
J. Chem. Phys. 153, 054705 (2020). (Invited article for Special topic of 65 Years of Electron Transfer)
68. Leixin Xiao, Zhiwei Wang, Chunfeng Zhang, Xiaoyu Xie, Haibo Ma, Qian Peng, Zhongfu An, Xiaoyong Wang, Zhigang Shuai, Min Xiao,
Long Persistent Luminescence Enabled by Dissociation of Triplet Intermediate States in an Organic Guest/Host System
J. Phys. Chem. Lett. 11, 3582-3588 (2020).
67. Yaping Wen, Lulu Fu, Gongqiang Li, Jing Ma, Haibo Ma,
Accelerated Discovery of Potential Organic Dyes for Dye-Sensitized Solar Cells by Interpretable Machine Learning Models and Virtual Screening
Solar RRL 4, 2000110 (2020).
66. Théophile Gaudin, Haibo Ma,
The macroscopic viscosity approximation: A first-principle relationship between molecular diffusion and viscosity
AIP Advances 10, 035321 (2020).
65. Yinxuan Song, Yifan Cheng, Yingjin Ma, Haibo Ma,
Multi-Reference Epstein-Nesbet Perturbation Theory with Density Matrix Renormalization Group Reference Wavefunction
Electron. Struct. 2, 014002 (2020). (Invited article for Special issue of Focus on Electronic Structure Theory in China)
64. Tai-Bao Gao, Jing-Jing Zhang, Jing Wen, Xue-Xiao Yang, Hai-bo Ma, Deng-Ke Cao, Dechen Jiang
Single-molecule MicroRNA Electrochemiluminescence Detection Using Cyclometalated Dinuclear Ir(III) Complex with Synergistic Effect
Anal. Chem. 92, 1268-1275 (2020).
2019
63. Xiaoyu Xie, Yuyang Liu, Yao Yao, Ulrich Schollwöck, Chungen Liu, Haibo Ma,
The Time-dependent Density Matrix Renormalization Group Quantum Dynamics for Realistic Chemical Systems
J. Chem. Phys. 151, 224101 (2019).
62. Huijuan Zhao, Yingbo Zhao, Yinxuan Song, Ming Zhou, Wei Lv, Liu Tao, Yuzhang Feng, Biying Song, Yue Ma, Junqing Zhang, Jun Xiao, Ying Wang, Der-Hsien Lien, Matin Amani, Hyungjin Kim, Xiaoqing Chen, Zhangting Wu, Zhenhua Ni, Peng Wang, Yi Shi, Haibo Ma, Xiang Zhang, Jian-Bin Xu, Alessandro Troisi, Ali Javey, Xinran Wang,
Strong optical response and light emission from a monolayer molecular crystal
Nat. Commun. 10, 5589 (2019). (Top 50 Nature Communications physics articles published in 2019)
61. Harikrishna Sahu, Haibo Ma,
Unraveling Correlations between Molecular Properties and Device Parameters of Organic Solar Cells Using Machine Learning
J. Phys. Chem. Lett. 10, 7277-7284 (2019). Selected for the Virtual Issue of Machine Learning in Physical Chemistry
60. Wenqing Wang, Yaping Wen, Jian Su, Haibo Ma, Hai-Ying Wang, Mohamedally Kurmoo, Jing-Lin Zuo,
Carbon Dioxide Fixation: Linearly-Bridged Zn2 Paddlewheel Nodes by CO2 in a Metal-Organic Framework
Inorg. Chem. 58, 16040-16046 (2019).
59. Xue Lai, Mengzhen Du, Fei Meng, Gongqiang Li, Wenhui Li, Aung Ko Ko Kyaw, Yaping Wen, Chungen Liu, Haibo Ma, Ren Zhang, Dongyu Fan, Xiao Guo, Yunhao Wang, Hongru Ji, Kai Wang, Xiao Wei Sun, Jianpu Wang, Wei Huang,
High-Performance Inverted Planar Perovskite Solar Cells Enhanced by Thickness Tuning of New Dopant-Free Hole Transporting Layer
Small 15, 1904715 (2019).
58. Weisheng Li, Jian Zhou, Songhua Cai, Zhihao Yu, Jialin Zhang, Nan Fang, Taotao Li, Yun Wu, Tangsheng Chen, Xiaoyu Xie, Haibo Ma, Ke Yan, Ningxuan Dai , Xiangjin Wu, Huijuan Zhao, Zixuan Wang, Daowei He, Lijia Pan, Yi Shi, Peng Wang, Wei Chen, Kosuke Nagashio, Xiangfeng Duan, Xinran Wang,
Uniform and ultrathin high-κ gate dielectrics for two-dimensional electronic devices
Nat. Electron. 2, 563 (2019). (Highlighted by news & views article "Ultrathin dielectrics for 2D devices", Nat. Electron. 2019, 2, 559-560)
57. Chuanjun Shu, Qiang Zhu, Ke Xiao, Yue Hou, Haibo Ma, Jing Ma, Xiao Sun,
Direct Extracellular Electron Transfer of the Geobacter sulfurreducens Pili Relevant to Interaromatic Distances
BioMed Research International 2019, 6151587 (2019).
56. Xiaobo Zhang, Weiwei Chen, Xiaoyu Xie, Yuyi Li, Desheng Chen, Zhicong Chao, Chenghui Liu, Haibo Ma, Ying Liu, Huangxian Ju,
Boosting Luminance Energy Transfer Efficiency in Upconversion Nanoparticles with an Energy Concentrated Zone
Angew. Chem. Int. Ed. 58, 12117-12122 (2019).
55. Yue Zhou, Yong-Fang Xing, Jing Wen, Hai-Bo Ma, Feng-Bin Wang, Xing-Hua Xia,
Axial Ligands Tailoring the ORR Activity of Cobalt Porphyrin
Sci. Bull. 64, 1158-1166 (2019).
54. Harikrishna Sahu, Feng Yang, Xiaobo Ye, Jing Ma, Weihai Fang, Haibo Ma,
Designing Promising Molecules for Organic Solar Cells via Machine Learning Assisted Virtual Screening
J. Mater. Chem. A 7, 14780-17488 (2019). (Editor’s Choice: Machine Learning for Materials)
53. Théophile Gaudin, Haibo Ma,
A molecular contact theory for simulating polarization: application to dielectric constant prediction
Phys. Chem. Chem. Phys. 21, 14846-14857 (2019).
52. Xiaoyu Xie, Alejandro Santana-Bonilla, Weihai Fang, Chungen Liu, Alessandro Troisi, Haibo Ma,
Exciton-phonon interaction model for singlet fission in prototypical molecular crystals
J. Chem. Theory Comput. 15, 3721-3729 (2019). (cover)
51. Xue Lai, Fei Meng, Qian-Qian Zhang, Kai Wang, Gongqiang Li, Yaping Wen, Haibo Ma, Wenhui Li, Xianqiang Li, Aung Ko Ko Kyaw, Kai Wang, Xiao Wei Sun, Mengzhen Du, Xiao Guo, Jianpu Wang, Wei Huang,
A Bifunctional Saddle-Shaped Small Molecule as Dopant-Free Hole Transporting Material (HTM) and Interfacial Layer (IL) for Efficient and Stable Perovskite Solar Cells
Solar RRL 3, 1900011 (2019). (inside back cover)
50. Rui Wang, Yao Yao, Chunfeng Zhang, Yindong Zhang, Haijun Bin, Lingwei Xue, Zhi-Guo Zhang, Xiaoyu Xie, Haibo Ma, Xiaoyong Wang, Yongfang Li, Min Xiao,
Ultrafast hole transfer mediated by polaron pairs in all-polymer photovoltaic blends
Nat. Commun. 10, 398 (2019).
2018
49. Zhitian Liu, Yerun Gao, Jun Dong, Minlang Yang, Ming Liu, Jing Wen, Yu Zhang, Haibo Ma, Xiang Gao, Wei Chen, Ming Shao,
Chlorinated Wide Bandgap Donor Polymer Enabling Annealing Free Non-Fullerene Solar Cells with the Efficiency of 11.5%
J. Phys. Chem. Lett. 9, 6955-6962 (2018).
48. Chaofeng Huang, Jing Wen, Yanfei Shen, Fei He, Li Mi, Ziyu Gan, Jin Ma, Songqin Liu, Haibo Ma, and Yuanjian Zhang,
Dissolution and Performing Homogeneous Photocatalysis of Polymeric Carbon Nitride
Chem. Sci. 9, 7912-7915 (2018). (Back cover)
47. Zhen Luo, Yingjin Ma, Xicun Wang, Haibo Ma,
Externally-Contracted Multi-Reference Configuration Interaction Method Using a DMRG Reference Wave Function
J. Chem. Theory Comput. 14, 4747-4755 (2018).
46. Harikrishna Sahu, Weining Rao, Alessandro Troisi, Haibo Ma,
Toward predicting efficiency of organic solar cells via machine learning and improved descriptors
Adv. Energy Mater. 8, 1801032 (2018).
45. Zhong-Ze Qu, Tao-Bao Gao, Jing Wen, Kai Rui, Haibo Ma, Deng-Ke Cao
Cyclometalated Ir(III) complexes [Ir(tpy)(bbibH2)Cl][PF6] and [Ir(tpy)(bmbib)Cl][PF6]: intramolecular pi∙∙∙pi interaction leading to facile synthesis and enhanced luminescence
Dalton Trans. 47, 9779-9786 (2018).
44. Dong Zheng, Xiang-Ai Yuan, Haibo Ma, Xiaoxiong Li, Xizhang Wang, Ziteng Liu, Jing Ma,
Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents
R. Soc. Open Sci. 5, 171928 (2018).
43. Haibo Ma, Zhen Luo, Yao Yao,
The time-dependent density matrix renormalization group method
Mol. Phys. 116, 854-868 (2018). (Invited article for Special issue of Molecular Physics in China)
42. Yao Yao, Kewei Sun, Zhen Luo, Haibo Ma,
Full Quantum Dynamics Simulation of Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method
J. Phys. Chem. Lett. 9, 413-419 (2018).
2017
41. Wenmin Wang, Xiaoyang Sun, Jian Qu, Xiaoyu Xie, Zheng-Hang Qi, Daocheng Hong, Su Jing, Dong Zheng, Yuxi Tian, Haibo Ma, Shouyun Yu, Jing Ma,
Aggregation-Induced Visible Light Absorption Makes Reactant 1,2-Diisocyanoarenes Acting as Photosensitizer in Double Radical Isocyanide Insertions
Phys. Chem. Chem. Phys. 19, 31443-31451 (2017).
40. Zhen Luo, Yingjin Ma, Chungen Liu, Haibo Ma,
Efficient reconstruction of CASCI-type wave functions for a DMRG state using quantum information theory and genetic algorithm
J. Chem. Theory Comput. 13, 4699-4710 (2017).
39. Jingjing Ji, Jing Wen, Yanfei Shen, Yanqin Lv, Yile Chen, Songqin Liu, Haibo Ma, and Yuanjian Zhang,
Simultaneous Noncovalent Modification and Exfoliation of 2D Carbon Nitride for Enhanced Electrochemiluminescent Biosensing
J. Am. Chem. Soc. 139, 11698-11701 (2017).
38. Yiran Li, Jing Wen, Meng Qin, Yi Cao, Haibo Ma, Wei Wang,
Single Molecule Mechanics of Catechol-Iron Coordination Bonds
ACS Biomater. Sci. Eng. 3, 979-989 (2017).
37. Jing Wen, Haibo Ma,
A Fragmentation-Based Approach for Evaluating the Intra-Chain Excitonic Couplings in Conjugated Polymers
Chem. Phys. Lett. 679, 152-157 (2017).
36. Alina Kuzmich, Daniele Padula, Haibo Ma, Alessandro Troisi,
Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells
Energy Environ. Sci. 10, 395-401 (2017).
35. Wenmao Huang, Zhenshu Zhu, Jing Wen, Xin Wang, Meng Qin, Yi Cao, Haibo Ma, Wei Wang,
Single Molecule Study of Force-Induced Rotation of Carbon-Carbon Double Bonds in Polymers
ACS Nano 11, 194-203 (2017). (Highlighted by Perspective article "Twist and Shout: Single-Molecule Mechanochemistry", ACS Nano 2017, 11, 28-30)
2016
34. Lin Cheng, Zhaoyu Qin, Chaohai Zhang, Huixuan Shi, Kun Zhao, Xiaoyu Xie, Haibo Ma,
Theoretical Investigation of Mono- and Di-Chloro-Substitient Effects on the Insulation and Greenhouse Properties of Octafluorocyclobutane
Front. Chem. 4, 47 (2016).
33. Yao Yao, Xiaoyu Xie, Haibo Ma,
Ultrafast Long-Range Charge Separation in Organic Photovoltaics: Promotion by Off-Diagonal Vibronic Couplings and Entropy Increase
J. Phys. Chem. Lett. 7, 4830-4835 (2016).
32. Chaohai Zhang, Huixuan Shi, Lin Cheng, Kun Zhao, Xiaoyu Xie, Haibo Ma,
First Principles based Computational Scheme for Designing New SF6 Replacements
IEEE Trans. DEI 23, 2572-2578 (2016).
31. Xiaoyu Xie, Haibo Ma,
Opposite anisotropy effects of singlet and triplet exciton diffusion in tetracene crystal
ChemistryOpen 5, 201-205 (2016).
30. Jing Wen, Ding Luo, Lin Cheng, Kun Zhao, Haibo Ma,
Electronic structure properties of two-dimensional π-conjugated polymers
Macromolecules 49, 1305-1312 (2016).
29. Jun-Feng Chen, Dan-Ping Gong, Jing Wen, Haibo Ma and Deng-Ke Cao,
2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior
Chem. Sci. 7, 451-456 (2016).
2015
28. Yingjin Ma, Jing Wen, Haibo Ma,
Density Matrix Renormalization Group Algorithm with Multi-Level Active Space
J. Chem. Phys. 143, 034105 (2015).
2014
27. Haibo Ma, Alessandro Troisi,
Modulating the Exciton Dissociation Rate Up to More Than 2 Orders of Magnitude by Controlling the Alignment of LUMO+1 in Organic Photovoltaics
J. Phys. Chem. C 118, 27272-27280 (2014).
26. Haibo Ma, Alessandro Troisi,
Direct optical generation of long-range charge transfer states in organic photovoltaics
Adv. Mater. 26, 6163-6167 (2014).
25. Haibo Ma, Ting Qin, Alessandro Troisi,
Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations
J. Chem. Theory Comput. 10, 1272-1282 (2014).
24. Haibo Ma,
Hydration Structure of Na+, K+, F- and Cl- in Ambient and Supercritical Water: a Quantum Mechanics/Molecular Mechanics Study
Int. J. Quantum Chem. 114, 1006-1011 (2014). (inside cover, Invited article for special issue of 8th Congress of the International Society for Theoretical Chemical Physics).
2013
23. Yingjin Ma, and Haibo Ma,
Assessment of various natural orbitals as the basis of large active space density matrix renormalization group calculations
J. Chem. Phys. 138, 224105 (2013).
22. Haibo Ma, and Yingjin Ma,
Solvent Effect on Electronic Absorption, Fluorescence and Phosphorescence of Acetone in Water: Revisited by Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations
J. Chem. Phys. 138, 224505 (2013).
21. Haibo Ma, and Yingjin Ma,
Response to "Comment on 'Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: a sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation'"
J. Chem. Phys. 138, 217102 (2013).
20. Yingjin Ma, and Haibo Ma,
Calculating excited states of molecular aggregates by the renormalized excitonic method
J. Phys. Chem. A 117, 3655-3665 (2013).
2012
19. Haibo Ma, and Yingjin Ma,
Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: a sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation
J. Chem. Phys. 137, 214504 (2012).
18. Yun-Xia Hu, Hai-Bo Ma, Bo Zheng, Wen-Wei Zhang, Shengchang Xiang, Lu Zhai, Li-Feng Wang, Banglin Chen, Xiao-Ming Ren, and Junfeng Bai,
Three Novel Isomeric Zinc Metal-Organic Frameworks from a Tetracarboxylate Linker
Inorgan. Chem. 51, 7066-7074 (2012).
17. Haibo Ma,
Density Dependence of the Entropy and the Solvation Shell Structure in Supercritical Water via Molecular Dynamics Simulation
J. Chem. Phys. 136, 214501 (2012), cover paper, JCP's Top 4 Most Read in June 2012, selected for the Virtual Journal of Biological Physics Research.
16. Yingjin Ma, Yang Liu and Haibo Ma,
A new fragment-based approach for calculating electronic excitation energies of large systems
J. Chem. Phys. 136, 024113 (2012), selected for the Virtual Journal of Nanoscale Science & Technology.
15. Hongjiang Zhang, Jean-Paul Malrieu, Haibo Ma and Jing Ma,
Implementation of Renormalized Excitonic Method at Ab Initio Level
J. Computat. Chem. 33, 34-43 (2012).
2011
14. Haibo Ma, and Jing Ma,
Density dependence of hydrogen bonding and the translational-orientational structural order in supercritical water: A molecular dynamics study
J. Chem. Phys. 135, 054504 (2011), selected for the Virtual Journal of Biological Physics Research and the Virtual Journal of Nanoscale Science & Technology.
2008-2010
13. Haibo Ma and Ulrich Schollwöck,
Effect of Electron-Electron Interactions on the Charge Carrier Transitions in trans-Polyacetylene
J. Phys. Chem. A 114, 5439-5444 (2010).
12. Haibo Ma, Chungen Liu, and Yuansheng Jiang,
Block Density Matrix Renormalization Group with Effective Interactions
J. Theor. Comput. Chem. 8, 837-848 (2009).
11. Haibo Ma and Ulrich Schollwöck,
Dynamical simulations of polaron transport in conjugated polymers with the inclusion of electron-electron interactions
J. Phys. Chem. A 113, 1360-1367 (2009).
10. Haibo Ma and Ulrich Schollwöck,
Dynamical simulations of charged soliton transport in conjugated polymers with the inclusion of electron-electron interactions
J. Chem. Phys. 129, 244705 (2008), selected for the Virtual Journal of Biological Physics Research.
Before 2008
9. Haibo Ma, Chungen Liu, and Yuansheng Jiang,
Theoretical study of very high-spin organic conjugated polyradicals
J. Phys. Chem. A 111, 9471-9478 (2007).
8. Weifeng Hu, Haibo Ma, Chungen Liu, and Yuansheng Jiang,
Static polarizability and Second Hyperpolarizability of Closed- and Open-Shell Conjugated Polymers
J. Chem. Phys. 126, 044903 (2007), selected for the Virtual Journal of Biological Physics Research and the Virtual Journal of Nanoscale Science & Technology.
7. Haibo Ma, Chungen Liu, and Yuansheng Jiang,
Theoretical investigation of static characterization on nonlinear excitations of trans-polyacetylene
J. Phys. Chem. B 110, 26488-26496 (2006).
6. Xiu-wen Zheng, Wen Qian, Tai-jun Hang, Hai-bo Ma, Zheng-xing Zhang,
Structures of leucogen and its related substances in solution state
Acta. Pharm. Sin. 41, 675 (2006).
5. Haibo Ma, Chungen Liu, and Yuansheng Jiang,
Theoretical study of the lowest π->π* excitation energies for neutral and doped polyenes
J. Chem. Phys. 123, 084303 (2005), selected for the Virtual Journal of Biological Physics Research and the Virtual Journal of Nanoscale Science & Technology.
4. Haibo Ma, Fei Cai, Chungen Liu, and Yuansheng Jiang,
Spin distribution in neutral polyene radicals: Pariser–Parr–Pople model studied with the density matrix renormalization group method
J. Chem. Phys. 122, 104909 (2005), selected for the Virtual Journal of Nanoscale Science & Technology.
3. T. Qiu, X. L. Wu, F. Kong, H. B. Ma, Paul K. Chu,
Solvent effect on light-emitting property of Si nanocrystals
Phys. Lett. A 334, 447-452 (2005).
2. Haibo Ma, Chungen Liu, Yuansheng Jiang,
“Triplet-excited region” in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method
J. Chem. Phys. 120, 9316-9320 (2004), selected for the Virtual Journal of Biological Physics Research.
1. Haibo Ma, Yi Gao, Xin Li, Jing Ma, Chungen Liu, Yuansheng Jiang,
Edge Structure Index for Evaluating the Ground State Properties of One Dimensional Macro- to Suprabenzenoid Hydrocarbons as Examined by DMRG VB Calculations
Internet. Electron. J. Mol. Des. 2, 209-223 (2003).
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