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Haibo Ma - Publications

Affiliations: 
Nanjing University, Nanjing Shi, Jiangsu Sheng, China 
Area:
quantum chemistry
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33 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Cheng Y, Ma H. Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems. Journal of Chemical Theory and Computation. 20: 1988-2009. PMID 38380619 DOI: 10.1021/acs.jctc.3c01247  0.317
2024 Song Y, Huang W, Liu C, Lei Y, Suo B, Ma H. Spin-Adapted Externally Contracted Multireference Configuration Interaction Method Based on Selected Reference Configurations. The Journal of Physical Chemistry. A. PMID 38272019 DOI: 10.1021/acs.jpca.3c07526  0.676
2023 Lei Y, Xie X, Ma H, Ma J. Vitality of Intralayer Vibration in hBN for Effective Long-Range Interlayer Hole Transfer across High Barriers in MoSe/hBN/WSe Heterostructures. The Journal of Physical Chemistry Letters. 11190-11199. PMID 38055859 DOI: 10.1021/acs.jpclett.3c03040  0.335
2023 Xu Y, Cheng Y, Song Y, Ma H. New Density Matrix Renormalization Group Approaches for Strongly Correlated Systems Coupled with Large Environments. Journal of Chemical Theory and Computation. 19: 4781-4795. PMID 37471519 DOI: 10.1021/acs.jctc.2c01316  0.357
2023 Xie Z, Song Y, Peng F, Li J, Cheng Y, Zhang L, Ma Y, Tian Y, Luo Z, Ma H. Kylin 1.0: An ab-initio density matrix renormalization group quantum chemistry program. Journal of Computational Chemistry. PMID 36809661 DOI: 10.1002/jcc.27085  0.302
2023 Xu Y, Liu C, Ma H. Hierarchical Mapping for Efficient Simulation of Strong System-Environment Interactions. Journal of Chemical Theory and Computation. PMID 36626721 DOI: 10.1021/acs.jctc.2c00851  0.67
2022 Lei Y, Zheng Z, Vasquez L, Zhao J, Ma J, Ma H. Enhanced Electron Transfer and Spin Flip through Spin-Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulation. The Journal of Physical Chemistry Letters. 13: 4840-4848. PMID 35616399 DOI: 10.1021/acs.jpclett.2c01177  0.397
2022 Xu Y, Xie Z, Xie X, Schollwöck U, Ma H. Stochastic Adaptive Single-Site Time-Dependent Variational Principle. Jacs Au. 2: 335-340. PMID 35252984 DOI: 10.1021/jacsau.1c00474  0.436
2022 Cheng Y, Xie Z, Ma H. Post-Density Matrix Renormalization Group Methods for Describing Dynamic Electron Correlation with Large Active Spaces. The Journal of Physical Chemistry Letters. 13: 904-915. PMID 35049302 DOI: 10.1021/acs.jpclett.1c04078  0.307
2022 Wang K, Xie Z, Luo Z, Ma H. Low-Scaling Excited State Calculation Using the Block Interaction Product State. The Journal of Physical Chemistry Letters. 462-470. PMID 35015548 DOI: 10.1021/acs.jpclett.1c03445  0.45
2021 Li W, Ma H, Li S, Ma J. Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning. Chemical Science. 12: 14987-15006. PMID 34909141 DOI: 10.1039/d1sc02574k  0.569
2021 Wen Y, Liu Y, Yan B, Gaudin T, Ma J, Ma H. Simultaneous Optimization of Donor/Acceptor Pairs and Device Specifications for Nonfullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors. The Journal of Physical Chemistry Letters. 4980-4986. PMID 34015223 DOI: 10.1021/acs.jpclett.1c01099  0.392
2020 Zou J, Niu K, Ma H, Li S, Fang W. Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals. The Journal of Physical Chemistry. A. 124: 8321-8329. PMID 32894939 DOI: 10.1021/acs.jpca.0c05216  0.553
2019 Shu C, Zhu Q, Xiao K, Hou Y, Ma H, Ma J, Sun X. Direct Extracellular Electron Transfer of the Pili Relevant to Interaromatic Distances. Biomed Research International. 2019: 6151587. PMID 31886232 DOI: 10.1155/2019/6151587  0.445
2019 Xie X, Liu Y, Yao Y, Schollwöck U, Liu C, Ma H. Time-dependent density matrix renormalization group quantum dynamics for realistic chemical systems. The Journal of Chemical Physics. 151: 224101. PMID 31837675 DOI: 10.1063/1.5125945  0.7
2019 Lai X, Du M, Meng F, Li G, Li W, Kyaw AKK, Wen Y, Liu C, Ma H, Zhang R, Fan D, Guo X, Wang Y, Ji H, Wang K, et al. High-Performance Inverted Planar Perovskite Solar Cells Enhanced by Thickness Tuning of New Dopant-Free Hole Transporting Layer. Small (Weinheim An Der Bergstrasse, Germany). e1904715. PMID 31642190 DOI: 10.1002/Smll.201904715  0.632
2019 Xie X, Santana-Bonilla A, Fang W, Liu C, Troisi A, Ma H. An exciton-phonon interaction model for singlet fission in prototypical molecular crystals. Journal of Chemical Theory and Computation. PMID 30970207 DOI: 10.1021/Acs.Jctc.9B00122  0.702
2018 Luo Z, Ma Y, Wang X, Ma H. Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function. Journal of Chemical Theory and Computation. PMID 30052433 DOI: 10.1021/acs.jctc.8b00613  0.309
2018 Zheng D, Yuan XA, Ma H, Li X, Wang X, Liu Z, Ma J. Unexpected solvent effects on the UV/Vis absorption spectra of -cresol in toluene and benzene: in contrast with non-aromatic solvents. Royal Society Open Science. 5: 171928. PMID 29657794 DOI: 10.1098/rsos.171928  0.404
2017 Luo Z, Ma Y, Liu C, Ma H. Efficient reconstruction of CASCI-type wave functions for a DMRG state using quantum information theory and genetic algorithm. Journal of Chemical Theory and Computation. PMID 28898080 DOI: 10.1021/acs.jctc.7b00439  0.637
2016 Yao Y, Xie X, Ma H. Ultrafast Long-Range Charge Separation in Organic Photovoltaics: Promotion by Off-Diagonal Vibronic Couplings and Entropy Increase. The Journal of Physical Chemistry Letters. 7: 4830-4835. PMID 27934051 DOI: 10.1021/acs.jpclett.6b02400  0.302
2014 Ma H, Qin T, Troisi A. Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations. Journal of Chemical Theory and Computation. 10: 1272-82. PMID 26580196 DOI: 10.1021/Ct4010799  0.324
2014 Ma Y, Ma H. Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations. The Journal of Chemical Physics. 138: 224105. PMID 23781781 DOI: 10.1063/1.4809682  0.341
2013 Ma Y, Ma H. Calculating excited states of molecular aggregates by the renormalized excitonic method. The Journal of Physical Chemistry. A. 117: 3655-65. PMID 23594174 DOI: 10.1021/jp401168s  0.32
2012 Ma Y, Liu Y, Ma H. A new fragment-based approach for calculating electronic excitation energies of large systems. The Journal of Chemical Physics. 136: 024113. PMID 22260570 DOI: 10.1063/1.3675915  0.337
2012 Zhang H, Malrieu JP, Ma H, Ma J. Implementation of renormalized excitonic method at ab initio level. Journal of Computational Chemistry. 33: 34-43. PMID 21956437 DOI: 10.1002/Jcc.21941  0.44
2011 Ma H, Ma J. Density dependence of hydrogen bonding and the translational-orientational structural order in supercritical water: a molecular dynamics study. The Journal of Chemical Physics. 135: 054504. PMID 21823709 DOI: 10.1063/1.3620404  0.34
2007 Ma H, Liu C, Zhang C, Jiang Y. Theoretical study of very high spin organic pi-conjugated polyradicals. The Journal of Physical Chemistry. A. 111: 9471-8. PMID 17696326 DOI: 10.1021/jp073300c  0.709
2007 Hu W, Ma H, Liu C, Jiang Y. Static polarizability and second hyperpolarizability of closed- and open-shell pi-conjugated polymers. The Journal of Chemical Physics. 126: 044903. PMID 17286505 DOI: 10.1063/1.2430702  0.689
2006 Ma H, Liu C, Jiang Y. Theoretical investigation of static characterization on nonlinear elementary excitations in trans-polyacetylene. The Journal of Physical Chemistry. B. 110: 26488-96. PMID 17181310 DOI: 10.1021/jp0602528  0.737
2005 Ma H, Liu C, Jiang Y. Theoretical study of the lowest pi-->pi* excitation energies for neutral and doped polyenes. The Journal of Chemical Physics. 123: 084303. PMID 16164287 DOI: 10.1063/1.2007589  0.719
2005 Ma H, Cai F, Liu C, Jiang Y. Spin distribution in neutral polyene radicals: Pariser-Parr-Pople model studied with the density matrix renormalization group method. The Journal of Chemical Physics. 122: 104909. PMID 15836360 DOI: 10.1063/1.1861875  0.723
2004 Ma H, Liu C, Jiang Y. "Triplet-excited region" in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method. The Journal of Chemical Physics. 120: 9316-20. PMID 15267868 DOI: 10.1063/1.1710010  0.726
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