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Selected Publications:

Quantum Chemical Methods:

Haibo Ma, Zhen Luo, Yao Yao,
The time-dependent density matrix renormalization group method
Mol. Phys. in press (2018). (Review, special issue for Molecular Physics in China)

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).

Yingjin Ma, Jing Wen, Haibo Ma,
Density Matrix Renormalization Group Algorithm with Multi-Level Active Space
J. Chem. Phys.
143, 034105 (2015).

Yingjin Ma, and Haibo Ma,
Calculating excited states of molecular aggregates by the renormalized excitonic method
J. Phys. Chem. A 117, 3655-3665 (2013).

Organic Semiconductors:

Jingjing JiJing WenYanfei ShenYanqin LvYile ChenSongqin LiuHaibo 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). (Communication)

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). 

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). (Communication)

Haibo Ma, Alessandro Troisi,
Direct optical generation of long-range charge transfer states in organic photovoltaics
Adv. Mater. 26, 6163-6167 (2014). (Communication)

Single Molecule Mechanics:

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).

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).

 

 

Complete List of Publications:

ResearcherID: http://www.researcherid.com/rid/H-1155-2011

2018

42. Haibo Ma, Zhen Luo, Yao Yao,
The time-dependent density matrix renormalization group method
Mol. Phys. in press (2018). (Review, special issue for Molecular Physics in China)

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. in press (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 JiJing WenYanfei ShenYanqin LvYile ChenSongqin LiuHaibo 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). (Communication)

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). (Communication)

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). (Communication)

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). (Communication)

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, special issue for
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
Inorganic Chemistry  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 Schollwock,
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 Schollwock,
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 Schollwock,
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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