Publications

Note: The PDFs are for personal use only.

2025

  1. Meihui Liu; Wei Wang; Peifeng Su; Jiajun Ren; Qian Peng*. A molecular descriptor for characterizing the strength of through-space conjugation for luminescent property in organic materials . The Journal of Physical Chemistry Letters 2025, 16 (34), 8731-8738. [PDF]
  2. Zhao Zhang; Jiajun Ren*; Wei-Hai Fang. One-shot simulation of static disorder in quantum dynamics with equilibrium initial state via matrix product state sampling . Chinese Journal of Chemical Physics 2025, 38 (4), 382-390 [Invited Paper of Special Topic “Quantum Dynamics in Complex Systems”]. [PDF]
  3. Bing Gu*; Jiajun Ren; Junzhe Zhang. Quantum chemistry density matrix renormalization group in the discrete variable representation . Journal of Chemical Theory and Computation 2025, 21 (14), 6793-6800. [PDF]
  4. Zhao Zhang; Yijia Wang; Xiaoyan Zheng; Jiajun Ren*; Zhigang Shuai; Wei-Hai Fang. Effect of excitonic coupling and disorder on nonradiative decay of molecular aggregates: a TD-DMRG study . The Journal of Physical Chemistry C 2025, 129 (27), 12520-12530. [PDF]
  5. Jingjing Li; Weitang Li; Xiaoxiao Xiao; Limin Liu; Zhendong Li; Jiajun Ren*; Wei-Hai Fang. Multiset variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers . The Journal of Physical Chemistry Letters 2025, 16 (16), 3911-3919. [PDF]
  6. Baihua Wu†; Bingqi Li†; Xin He†; Xiangsong Cheng; Jiajun Ren; Jian Liu*. Nonadiabatic field: a conceptually novel approach for nonadiabatic quantum molecular dynamics . Journal of Chemical Theory and Computation 2025, 21 (8), 3775-3813. [PDF]
  7. Wei Guo; Xiangmin Song; Yongchao Gao; Shuai Yang; Jiahong Tang; Chen Zhao; Haojing Wang; Jiajun Ren*; Lingda Zeng*; Hanhong Xu*. Exploring insecticidal molecules with random forest: toward high insecticidal activity and low bee toxicity . Journal of Agricultural and Food Chemistry 2025, 73 (9), 5573-5584. [PDF]
  8. Zhigang Shuai*; Qi Sun; Jiajun Ren; Tong Jiang; Weitang Li. Excited state structure and decay rates for aggregates . Aggregate 2025, 6 (4), e70013. [PDF]

2024

  1. Limin Liu; Jiajun Ren*; Wei-Hai Fang. Improved memory truncation scheme for quasi-adiabatic propagator path integral via influence functional renormalization . The Journal of Chemical Physics 2024, 161 (8), 084101. [PDF]
  2. Weitang Li*; Jiajun Ren; Hengrui Yang; Haobin Wang; Zhigang Shuai. Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems . The Journal of Chemical Physics 2024, 161 (5), 054116. [PDF]
  3. Jingyi Xu†; Jie Xue†; Yu Dai†; Jinyuan Zhang†; Jiajun Ren; Chengyu Yao; Shaman Li; Qingyu Meng; Xueliang Wen; Haoyun Shao; Juan Qiao*. $\pi$-Bridge mediated coupling between inter-and intra-molecular charge transfer in aggregates for highly efficient near-infrared emission . Aggregate 2024, 5 (6), e634. [PDF]
  4. Yufei Ge; Weitang Li; Jiajun Ren; Zhigang Shuai*. Roles of nonlocal electron-phonon coupling on the electrical conductivity and Seebeck coefficient: A time-dependent DMRG study . Physical Review B 2024, 110 (3), 035201. [PDF]
  5. Xiaoxiao Xiao; Hewang Zhao; Jiajun Ren; Wei-Hai Fang; Zhendong Li*. Physics-constrained hardware-efficient ansatz on quantum computers that is universal, systematically improvable, and size-consistent . Journal of Chemical Theory and Computation 2024, 20 (5), 1912-1922. [PDF]
  6. Qi Sun; Jiajun Ren; Qian Peng; Zhigang Shuai*. Heterofission mechanism for pure organic room temperature phosphorescence . Advanced Optical Materials 2024, 12 (5), 2301769. [PDF]

2023

  1. Hengrui Yang; Weitang Li; Jiajun Ren; Zhigang Shuai*. Time-dependent density matrix renormalization group method for quantum transport with phonon coupling in molecular junction . Journal of Chemical Theory and Computation 2023, 19 (18), 6070-6081. [PDF]
  2. Yuanheng Wang; Jiajun Ren*; Zhigang Shuai*. Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling . Nature Communications 2023, 14 (1), 5056. [PDF]
  3. Tong Jiang; Jiajun Ren; Zhigang Shuai*. Unified definition of exciton coherence length for exciton--phonon coupled molecular aggregates . The Journal of Physical Chemistry Letters 2023, 14 (19), 4541-4547. [PDF]
  4. Weitang Li; Jiajun Ren; Sainan Huai; Tianqi Cai; Zhigang Shuai*; Shengyu Zhang*. Efficient quantum simulation of electron-phonon systems by variational basis state encoder . Physical Review Research 2023, 5 (2), 023046. [PDF]

2022

  1. Yufei Ge; Weitang Li; Jiajun Ren; Zhigang Shuai*. Computational method for evaluating the thermoelectric power factor for organic materials modeled by the Holstein model: A time-dependent density matrix renormalization group formalism . Journal of Chemical Theory and Computation 2022, 18 (11), 6437-6446. [PDF]
  2. Yuanheng Wang; Jiajun Ren; Weitang Li; Zhigang Shuai*. Hybrid quantum-classical boson sampling algorithm for molecular vibrationally resolved electronic spectroscopy with Duschinsky rotation and anharmonicity . The Journal of Physical Chemistry Letters 2022, 13 (28), 6391-6399. [PDF]
  3. Weitang Li; Jiajun Ren; Hengrui Yang; Zhigang Shuai*. On the fly swapping algorithm for ordering of degrees of freedom in density matrix renormalization group . Journal of Physics: Condensed Matter 2022, 34 (25), 254003. [PDF]
  4. Xing Gao*; Jiajun Ren*; Alexander Eisfeld; Zhigang Shuai. Non-Markovian stochastic Schrödinger equation: Matrix-product-state approach to the hierarchy of pure states . Physical Review A 2022, 105 (3), L030202. [PDF]
  5. Jiajun Ren*; Weitang Li; Tong Jiang; Yuanheng Wang; Zhigang Shuai*. Time-dependent density matrix renormalization group method for quantum dynamics in complex systems . Wiley Interdisciplinary Reviews: Computational Molecular Science 2022, 12 (6), e1614. [PDF]

Before BNU

2021

  1. Jiajun Ren; Yuanheng Wang; Weitang Li; Tong Jiang; Zhigang Shuai*. Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and application to azulene . Chinese Journal of Chemical Physics 2021, 34 (5), 565-582 [Invited Paper of "the Young Scientist Forum on Chemical Physics: Theoretical and Computational Chemistry Workshop 2020"]. [PDF]
  2. Tong Jiang; Jiajun Ren*; Zhigang Shuai*. Chebyshev matrix product states with canonical orthogonalization for spectral functions of many-body systems . The Journal of Physical Chemistry Letters 2021, 12 (38), 9344-9352. [PDF]
  3. Jie Xue; Jingyi Xu; Jiajun Ren*; Qingxin Liang; Qi Ou; Rui Wang; Zhigang Shuai; Juan Qiao*. Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression . Science China Chemistry 2021, 64 (10), 1786-1795. [PDF]
  4. Weitang Li; Jiajun Ren; Zhigang Shuai*. A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings . Nature Communications 2021, 12 (1), 4260. [PDF]
  5. Qi Sun; Jiajun Ren; Tong Jiang; Qian Peng; Qi Ou*; Zhigang Shuai*. Intermolecular charge-transfer-induced strong optical emission from herringbone H-Aggregates . Nano Letters 2021, 21 (12), 5394-5400. [PDF]
  6. Yuanheng Wang; Jiajun Ren*; Zhigang Shuai*. Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG . The Journal of Chemical Physics 2021, 154 (21), 214109. [PDF]
  7. 李维唐 ; 任佳骏 ; 帅志刚* . 含时密度矩阵重正化群的理论与应用 . 高等学校化学学报 2021, 42 (7), 2085-2102. [PDF]

2020

  1. 姜童 ; 任佳骏 ; 帅志刚* . 频域空间密度矩阵重正化群的研究进展 . 高等学校化学学报 2020, 41 (12), 2610. [PDF]
  2. Yue Zheng†; Yiwen Ding†; Jiajun Ren; Yu Xiang; Zhigang Shuai*; Aijun Tong*. Simultaneously and selectively imaging a cytoplasm membrane and mitochondria using a dual-colored aggregation-induced emission probe . Analytical Chemistry 2020, 92 (21), 14494-14500. [PDF]
  3. Jiajun Ren*; Weitang Li; Tong Jiang; Zhigang Shuai. A general automatic method for optimal construction of matrix product operators using bipartite graph theory . The Journal of Chemical Physics 2020, 153 (8), 84118. [PDF]
  4. Zhigang Shuai*; Weitang Li; Jiajun Ren; Yuqian Jiang; Hua Geng. Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond . The Journal of Chemical Physics 2020, 153 (8), 80902. [PDF]
  5. Weitang Li; Jiajun Ren; Zhigang Shuai*. Finite-temperature TD-DMRG for the carrier mobility of organic semiconductors . The Journal of Physical Chemistry Letters 2020, 11 (13), 4930-4936. [PDF]
  6. Tong Jiang; Weitang Li; Jiajun Ren*; Zhigang Shuai*. Finite temperature dynamical density matrix renormalization group for spectroscopy in frequency domain . The Journal of Physical Chemistry Letters 2020, 11 (10), 3761-3768. [PDF]
  7. Weitang Li; Jiajun Ren*; Zhigang Shuai. Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes . The Journal of Chemical Physics 2020, 152 (2), 024127 [JCP Editors' Choice 2019]. [PDF]

2018

  1. Jiajun Ren; Zhigang Shuai*; Garnet Kin-Lic Chan*. Time-dependent density matrix renormalization group algorithms for nearly exact absorption and fluorescence spectra of molecular aggregates at both zero and finite temperature . Journal of Chemical Theory and Computation 2018, 14 (10), 5027-5039. [PDF]

2017

  1. Jiajun Ren; Qian Peng; Xu Zhang; Yuanping Yi; Zhigang Shuai*. Role of the dark 2Ag state in donor--acceptor copolymers as a pathway for singlet fission: A DMRG study . The Journal of Physical Chemistry Letters 2017, 8 (10), 2175-2181. [PDF]
  2. Wenqiang Li; Lili Zhu; Qiang Shi; Jiajun Ren; Qian Peng*; Zhigang Shuai*. Excitonic coupling effect on the nonradiative decay rate in molecular aggregates: Formalism and application . Chemical Physics Letters 2017, 683 , 507-514. [PDF]

2016

  1. Jiajun Ren; Yuanping Yi; Zhigang Shuai*. Inner space perturbation theory in matrix product states: Replacing expensive iterative diagonalization . Journal of Chemical Theory and Computation 2016, 12 (10), 4871-4878. [PDF]
  2. Huili Ma; Wen Shi; Jiajun Ren; Wenqiang Li; Qian Peng*; Zhigang Shuai*. Electrostatic interaction-induced room-temperature phosphorescence in pure organic molecules from QM/MM calculations . The Journal of Physical Chemistry Letters 2016, 7 (15), 2893-2898. [PDF]
  3. Ablikim Obolda; Qiming Peng; Chuanyou He; Tian Zhang; Jiajun Ren; Hongwei Ma; Zhigang Shuai*; Feng Li*. Triplet--polaron-interaction-induced upconversion from triplet to singlet: a possible way to obtain highly efficient OLEDs . Advanced Materials 2016, 28 (23), 4740-4746. [PDF]

2015

  1. 马赫 ; 任佳骏 ; 帅志刚* . 密度矩阵重正化群计算电子激发态的算法比较研究 . 中国科学：化学 2015, 45 (12), 1316-1324. [PDF]

2014

  1. Xing Gao; Hua Geng; Qian Peng; Jiajun Ren; Yuanping Yi; Dong Wang; Zhigang Shuai*. Nonadiabatic molecular dynamics modeling of the intrachain charge transport in conjugated diketopyrrolo-pyrrole polymers . The Journal of Physical Chemistry C 2014, 118 (13), 6631-6640. [PDF]