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ResearcherID: https://www.webofscience.com/wos/author/rid/C-5627-2008 Total citations: 7679 H-index: 43 135. Zixi Gan,# Yijin Chen,# Tenghui Li, and Linjun Wang,* Scalable Deep-Learning Framework for Large-Scale Nonadiabatic Dynamics Simulation of Systems with Tens of Thousands of Atoms, to be submitted (2026). 134. Huiqiang Zhou, Xin Guo, Zhecun Shi, and Linjun Wang,* Generative Models for Quantum Dynamics: A Diffusion Framework for Robust Extrapolation, to be submitted (2026). 133. Xin Guo, Yijin Chen, Huiqiang Zhou, Jiawei Dong, Yao Wang, and Linjun Wang,* Intrinsic Correlation Among Accuracy, Decoherence, and Internal Consistency in Surface Hopping Simulation of Condensed-Phase Nonadiabatic Dynamics, to be submitted (2026). 132. Xiaoru Ren,# Tinglong Feng,# Xingyu Zheng,# Xionglin Zhou, Bojia Xu, Sibo Zhan, Yuqing Wang, Qikai Wu, Shaojie Liu, He Tian, Linjun Wang,* Yao Yang,* and Xiaogang Peng,* Stacking Fault and Atomic Strain in Three-Dimensional Epitaxy of Semiconductor Nanocrystals, to be submitted (2026). 131. Zhecun Shi, Guijie Li, Lei Huang, Xin Guo, Cancan Shao, Rixin Xie, and Linjun Wang,* Nonadiabatic Dynamics Methods Based on Mixed Quantum-Classical Trajectories: Decoherence and Consistency, to be submitted (2026). 130. Cancan Shao, Rixin Xie, Zhecun Shi, and Linjun Wang,* Unified Machine Learning Decoherence Time Formula for Surface Hopping: The Case of Multi-Dimensional Nonadiabatic Scattering Dynamics, submitted to J. Chem. Theory Comput. (2026). 129. Zhenming Cao,# Tenghui Li,# Jie Zhu,# Taibao Wang,# Jiongzhao Li, Jiawei Dong, Linjun Wang,* Xueqian Kong,* and Xiaogang Peng,* Electronic Entropy Drives Stable p-Doping of Colloidal Semiconductor Nanocrystals, submitted (2026). 128. Xiaoyue Sun,# Jiejun Zeng,# Xiuyuan Lu,# Haoyu Huang,# Yijin Chen,# Yang Liu,* Shenjie Cen, Jinyi Li, Xitong Zhu, Chenyang Wang, Yang Nan, Guolong Sun, Jingmin Wang, Qiming Peng, Linjie Dai, Juntao Hu, Deying Luo, Jianpu Wang, Zhizhen Ye, Linjun Wang,* Hongyu Fu,* Haiping He,* and Yizheng Jin,* Ultrabright and High-Bandwidth Perovskite LEDs via Latent Ligand Anchoring, submitted (2026). 127. Yuxi Wei,# Chen Zhao,# Yitao Liu,# Tinglong Feng,# Songna Zhang*, Junjie Ji, Guangcheng Wu,* Shengyang Huang, Tayba Chudhary, Jiyong Liu, Linjun Wang,* Xufeng Lin,* Pengfei Cui,* Jonathan L. Sessler,* and Hao Li,* Allosterically Controlled Capture of Mutually Repulsive Guests with Positive Cooperativity and Ultrahigh Affinity, Angew. Chem. Int. Ed. e9333885 (2026). 126. Zhecun Shi, Guijie Li, Lei Huang, Rixin Xie, Cancan Shao, and Linjun Wang,* Decoherence-Induced Adaptive Multiconfigurational Ehrenfest Dynamics for Nonadiabatic Scattering Simulations, J. Chem. Phys. 164 (22), 224128 (2026). invited paper 125. Gaoyan Chen,# Tao Liang,# Liping Chen,* and Linjun Wang,* Unbiased Fuzzy Global Optimization with Complex Three-Body Interactions: The Case of Large (C60)N Clusters with the First-Principles PPR Potential, J. Chem. Theory Comput. 22 (12) 6218-6226 (2026). 124. Jiawei Dong,# Zihan Liu,# and Linjun Wang,* Paradoxical Suppression of Exciton Diffusion by Long-Range Interactions: A Large-Scale Nonadiabatic Dynamics Study, Precis. Chem. 4 (6), 867-876 (2026). invited paper 123. David Beljonne,* David Cornil, Sai Manoj Gali, Zihan Liu, Linjun Wang, Jesus Cerda, and Samuele Giannini,* Nonadiabatic Molecular Dynamics Simulations of Charge Transport in a Covalent Organic Framework, J. Chem. Phys. 164 (13), 134112 (2026). 122. Xudong Qian,# Tenghui Li,# Jie Zhu,# Xionglin Zhou, Zihao Xu, Xueqian Kong, Jiongzhao Li,* Linjun Wang,* and Xiaogang Peng,* Site-Specific Ligand Exchange on Colloidal Semiconductor Nanocrystals: On-Edge Exchange versus On-Facet Position Swapping, ACS Nano 20 (12), 10246-10261 (2026). 121. Tenghui Li, Jiawei Dong, Zihan Liu, Xiaogang Peng, and Linjun Wang,* Phonon Bottleneck in the Hot Electron Relaxation of n-Doped Quantum Dots: A Large-Scale Nonadiabatic Dynamics Perspective, ACS Nano 20 (7), 5662-5674 (2026). 120. Guolong Sun,# Yijin Chen,# Xiaoli Xia, Yiwen Wang, Jiejun Zeng, Jie Zhu, Lina Gao, Luming Peng, Linjun Wang,* Xueqian Kong,* and Yizheng Jin,* Identification of the Surface Hydrogen Functionalities on Colloidal Zinc Oxide Nanocrystals with Multinuclear Solid-State NMR Spectroscopy, J. Am. Chem. Soc. 148 (5), 5034-5047 (2026). 119. Cancan Shao, Rixin Xie, Lei Huang, and Linjun Wang,* Machine Learning Decoherence Time Formulas with Force-Projected Kinetic Energies for Nonadiabatic Scattering Dynamics, Commun. Comput. Chem. 8 (1), 63-72 (2026). invited paper 118. Zhecun Shi, Huiqiang Zhou, Lei Huang, Rixin Xie, and Linjun Wang,* Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz, J. Chem. Phys. 163 (22), 224103 (2025). invited paper 117. Jesus Cerda,* Samuele Giannini, Lai Xu, Linjun Wang, and David Beljonne,* Tuning Exciton Diffusion in Organic Semiconductors through Hybridization with Charge-Transfer Excitations, J. Phys. Chem. Lett. 16 (34), 8673-8682 (2025). 116. Kaiting Ren,# Tao Liang,# Liping Chen,* and Linjun Wang,* Unbiased Fuzzy Global Optimization of Fullerene Molecular Clusters with the Challenging Girifalco Potential, J. Phys. Chem. Lett. 16 (23), 5855-5861 (2025). 115. Yicheng He, Tenghui Li, Zixi Gan, Yijin Chen, and Linjun Wang,* Machine Learning Methods for the Electronic Hamiltonian, Sci. Sin. Chim. 55 (6), 1751-1768 (2025). invited review paper 114. Jinyang Luo, Jiawei Dong, Guo Wang, Linjun Wang,* and Hua Geng,* Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers, Commun. Comput. Chem. 7 (2), 111-119 (2025). invited paper 113. Bichuan Cao,# Jiawei Dong,# Zedong Wang, and Linjun Wang,* Large-Scale Non-Adiabatic Dynamics Simulation Based on Machine Learning Hamiltonian and Force Field: The Case of Charge Transport in Monolayer MoS2, J. Phys. Chem. Lett. 16 (20), 4907-4920 (2025). invited paper 112. Maria Grazia Concilio,* Yiwen Wang, Linjun Wang, and Xueqian Kong,* Triplet J-Driven DNP - A Proposal to Increase the Sensitivity of Solution-State NMR without Microwave, J. Phys. Chem. A 129 (17), 3886-3897 (2025). 111. Rixin Xie,# Zhecun Shi,# and Linjun Wang,* Coupled-Trajectory Surface Hopping with Sign Consistency, J. Chem. Phys. 162 (16), 164103 (2025). invited paper 110. Jiawei Dong, Jing Qiu, Xin Bai, Zedong Wang, Bingyang Xiao, and Linjun Wang,* SPADE 1.0: A Simulation Package for Non-Adiabatic Dynamics in Extended Systems, J. Chem. Theory Comput. 21 (7), 3300-3320 (2025). 109. Zhaoyong Li, Chaoqun Zhang, Yifan Shen, and Linjun Wang,* Quasi-Diabatization Based on Minimizing Derivative Couplings in a Limited Configuration Space: Elimination of Boundary Condition Dependence, J. Phys. Chem. Lett. 15 (42), 10544-10553 (2024). 108. Hua Tang,# Tinglong Feng,# Yating Wu, Chenqi Ge, Shuai Fang, Linjun Wang,* and Hao Li,* Self-Assembled Triangular Prismatic Cages with Kinetic Inertness, Org. Lett. 26 (39), 8335-8339 (2024). 107. Haibing Zhang, Bichuan Cao, Lei Huang, Xiaogang Peng, and Linjun Wang,* Machine Learning Force Field Study of Carboxylate Ligands on the Surface of Zinc-Blende CdSe Quantum Dots, Nano Res. 17 (12), 10685-10693 (2024). 106. Zhigang Shuai,* Linjun Wang, Yuanping Yi, Qian Peng, and Xiangjian Shen,* Essential Challenges and New Opportunities in the Investigation of Excited State Structure and Dynamics for Complex Systems, Sci. Sin. Chim. 54 (12), 2348-2360 (2024). 105. Guijie Li,# Zhecun Shi,# Lei Huang, and Linjun Wang,* Multiconfigurational Surface Hopping: A Time-Dependent Variational Approach with Momentum-Jump Trajectories, J. Chem. Theory Comput. 20 (18), 7755-7765 (2024). 104. Chenqi Ge,# Ze Cao,# Tinglong Feng,# Yating Wu, Mingrui Xiao, Hua Tang, Kun Wang, Linjun Wang,* and Hao Li,* Self-Assembly of an Unlikely Occurring Quadrangular Tube by Modulating Intramolecular Forces, Angew. Chem. Int. Ed. 63 (45), e202411401 (2024). 103. Lei Huang, Zhecun Shi, and Linjun Wang,* Detailed Complementary Consistency: Wave Function Tells Particle How to Hop, Particle Tells Wave Function How to Collapse, J. Phys. Chem. Lett. 15 (26), 6771-6781 (2024). 102. Renzhi Huang,# Xin Guo,# Binbin Chen, Mengying Ma, Qinlong Chen, Canfu Zhang, Yingchun Liu, Xueqian Kong, Xiulin Fan, Linjun Wang,* Min Ling,* and Huilin Pan,* Electrolyte Design Chart Reframed by Intermolecular Interactions for High-Performance Li-Ion Batteries, JACS Au 4 (5), 1986-1996 (2024). 101. Lina Gao,# Guijie Li,# Qinlong Chen,# Tingyu Liu, Tian He, Jianhua Li, Linjun Wang,* and Xueqian Kong,* Ion Dynamics at the Intermediate Charging State of the Sodium Vanadium Fluorophosphate Cathode, ACS Nano 18 (19), 12468-12476 (2024). 100. Xin Guo,# Guijie Li,# Zhecun Shi, and Linjun Wang,* Surface Hopping with Reliable Wave Function by Introducing Auxiliary Wave Packets to Trajectory Branching, J. Phys. Chem. Lett. 15 (12), 3345-3353 (2024). 99. Jiabo Xu,# Zhecun Shi,# and Linjun Wang,* Consistent Construction of the Density Matrix from Surface Hopping Trajectories, J. Chem. Theory Comput. 20 (6), 2349-2361 (2024). 98. Yixin Chen,# Ze Cao,# Tinglong Feng,# Xiaobo Zhang, Zhaoyong Li, Xue Dong, Shaoying Huang, Yingchun Liu,* Xiaoyu Cao, Andrew C.-H. Sue, Chuanhui Peng, Xufeng Lin, Linjun Wang,* and Hao Li,* Enantioselective Self-Assembly of a Homochiral Tetrahedral Cage Comprising Only Achiral Precursors, Angew. Chem. Int. Ed. 63 (15), e202400467 (2024). 97. Kai Niu, Chenyang Wang, Jiejun Zeng, Zirui Wang, Yang Liu,* Linjun Wang, Cheng Li,* and Yizheng Jin*, Ion Migration in Lead-Halide Perovskites: Cation Matters, J. Phys. Chem. Lett. 15 (4), 1006-1018 (2024). 96. Remington L. Carey,# Samuele Giannini,# Sam Schott, Vincent Lemaur, Mingfei Xiao, Suryoday Prodhan, Linjun Wang, Michelangelo Bovoloni, Claudio Quarti, David Beljonne, and Henning Sirringhaus,* Spin Relaxation of Electron and Hole Polarons in Ambipolar Conjugated Polymers, Nat. Commun. 15, 288 (2024).
95. Guijie Li, Zhecun Shi, Xin Guo, and Linjun Wang,* What is Missing in the Mean Field Description of Spatial Distribution of Population? Important Role of Auxiliary Wave Packets in Trajectory Branching, J. Phys. Chem. Lett. 14 (44), 9855-9863 (2023). 94. Cancan Shao, Zhecun Shi, Jiabo Xu, and Linjun Wang,* Learning Decoherence Time Formulas for Surface Hopping from Quantum Dynamics, J. Phys. Chem. Lett. 14 (34), 7680-7689 (2023). 93. Qiong Chen,# Zhaoyong Li,# Ye Lei,# Yixin Chen, Hua Tang, Guangcheng Wu, Bin Sun, Yuxi Wei, Tianyu Jiao, Songna Zhang,* Feihe Huang,* Linjun Wang,* and Hao Li,* The Sharp Structural Switch of Covalent Cages Mediated by Subtle Variation of Directing Groups, Nat. Commun. 14, 4627 (2023). 92. Hairui Lei, Jiongzhao Li,* Xueqian Kong, Linjun Wang,* and Xiaogang Peng,* Toward Surface Chemistry of Semiconductor Nanocrystals at an Atomic-Molecular Level, Acc. Chem. Res. 56 (14), 1966-1977 (2023). 91. Haiwei Lei, Liping Chen,* and Linjun Wang,* Structural Evolution of Cadmium Selenide Clusters: An Unbiased Global Optimization Study of (CdSe)N for 5 ≤ N ≤ 80, J. Phys. Chem. Lett. 14 (25), 5818-5826 (2023). 90. Zirui Wang,# Jiawei Dong,# and Linjun Wang,* Large-Scale Surface Hopping Simulation of Charge Transport in Hexagonal Molecular Crystals: Role of Electronic Coupling Signs, J. Phys.: Condens. Matter 35 (34), 345401 (2023). invited paper, image selected as cover by editors 89. Yao Lu, Jiawei Dong, and Linjun Wang,* Importance Sampling for Equilibrium Properties in Non-Adiabatic Systems: Application to Anomalous Interfacial Charge Transfer, J. Phys. Chem. C 127 (22), 10861-10870 (2023). invited paper 88. Hairui Lei,# Tenghui Li,# Jiongzhao Li, Jie Zhu, Haibing Zhang, Haiyan Qin, Xueqian Kong, Linjun Wang,* and Xiaogang Peng,* Reversible Facet Reconstruction of CdSe/CdS Core/Shell Nanocrystals by Facet-Ligand Pairing, J. Am. Chem. Soc. 145 (12), 6798-6810 (2023). 87. Guijie Li, Cancan Shao, Jiabo Xu, and Linjun Wang,* A Unified Framework of Mixed Quantum-Classical Dynamics with Trajectory Branching, J. Chem. Phys. 157 (21), 214102 (2022). featured article 86. Liping Chen, Tao Liang, and Linjun Wang,* Growth Pattern of Large Morse Clusters with Medium-Range Potentials, J. Phys. Chem. Lett. 13 (42), 9801-9808 (2022). 85. Xin Guo, Jiabo Xu, Guijie Li, and Linjun Wang,* Interpretation of Adiabatic and Diabatic Populations from Trajectories of Branching Corrected Surface Hopping, Chin. J. Chem. Phys. 35 (3), 488-498 (2022). invited paper. 84. Ye Lei,# Zhaoyong Li,# Guangcheng Wu, Lijie Zhang, Lu Tong, Tianyi Tong, Qiong Chen, Lingxiang Wang, Chenqi Ge, Yuxi Wei, Yuanjiang Pan, Andrew C.-H. Sue,* Linjun Wang,* Feihe Huang,* and Hao Li,* A Trefoil Knot Self-Templated through Imination in Water, Nat. Commun. 13, 3557 (2022). editors' highlight 83. Yunzhou Deng,# Feng Peng,# Yao Lu,# Xitong Zhu,# Wangxiao Jin, Jing Qiu, Jiawei Dong, Yanlei Hao, Dawei Di, Yuan Gao, Tulai Sun, Ming Zhang, Feng Liu, Linjun Wang,* Lei Ying,* Fei Huang,* and Yizheng Jin,* Solution-Processed Green and Blue Quantum-Dot Light-Emitting Diodes with Eliminated Charge Leakage, Nat. Photonics 16 (7), 505-511 (2022). highly cited paper 82. Hua Xie, Xiaoliang Xu,* Linjun Wang,* and Wei Zhuang,* Surface Hopping Dynamics in Periodic Solid-State Materials with a Linear Vibronic Coupling Model, J. Chem. Phys. 156 (15), 154116 (2022). featured article 81. Jing Qiu, Yao Lu, and Linjun Wang,* Multilayer Subsystem Surface Hopping Method for Large-Scale Nonadiabatic Dynamics Simulation with Hundreds of Thousands of States, J. Chem. Theory Comput. 18 (5), 2803-2815 (2022). 80. Bing Li,# Jiabo Xu,# Guijie Li, Zhecun Shi, and Linjun Wang,* A Mixed Deterministic-Stochastic Algorithm of the Branching Corrected Mean Field Method for Nonadiabatic Dynamics, J. Chem. Phys. 156 (11), 114116 (2022). 79. Rishat Dilmurat,# Suryoday Prodhan,# Linjun Wang, and David Beljonne,* Thermally Activated Intra-Chain Charge Transport in High Charge-Carrier Mobility Copolymers, J. Chem. Phys. 156 (8), 084115 (2022). 78. Yuzhong Chen,# Bichuan Cao,# Cheng Sun, Zedong Wang, Hongzhi Zhou, Linjun Wang,* and Haiming Zhu,* Controlling Exciton-Exciton Annihilation in WSe2 Bilayers via Interlayer Twist, Nano Res. 15 (5), 4661-4667 (2022). 77. Zedong Wang,# Jiawei Dong,# Jing Qiu, and Linjun Wang,* All-Atom Nonadiabatic Dynamics Simulation of Hybrid Graphene Nanoribbons Based on Wannier Analysis and Machine Learning, ACS Appl. Mater. Interfaces 14 (20), 22929-22940 (2022). invited paper 76. Jiongzhao Li,# Weicheng Cao,# Yufei Shu,# Haibing Zhang, Xudong Qian, Xueqian Kong,* Linjun Wang,* and Xiaogang Peng,* Water Molecules Bonded to the Carboxylate Groups at the Inorganic-Organic Interface of An Inorganic Nanocrystal Coated with Alkanoate Ligands, Natl. Sci. Rev. 9 (2), nwab138 (2022). 75. Liping Chen and Linjun Wang,* Unbiased Fuzzy Global Optimization of Morse Clusters with Short-Range Potential for N ≤ 400, Chin. J. Chem. Phys. 34 (6), 896-904 (2021). 74. Xin Bai, Xin Guo, and Linjun Wang,* Machine Learning Approach to Calculate Electronic Couplings between Quasi-diabatic Molecular Orbitals: The Case of DNA, J. Phys. Chem. Lett. 12 (42), 10457-10464 (2021). 73. Suryoday Prodhan, Samuele Giannini, Linjun Wang, and David Beljonne,* Long-Range Interactions Boost Singlet Exciton Diffusion in Nanofibers of Pi-Extended Polymer Chains, J. Phys. Chem. Lett. 12 (34), 8188-8193 (2021). 72. Alexander J. Sneyd,# Tomoya Fukui,# David Palecek, Suryoday Prodhan, Isabella Wagner, Yifan Zhang, Jooyoung Sung, Sean M. Collins, Thomas J. A. Slater, Zahra Andaji-Garmaroudi, Liam R. MacFarlane, J. Diego Garcia-Hernandez, Linjun Wang, George R. Whittell, Justin M. Hodgkiss, Kai Chen, David Beljonne,* Ian Manners,* Richard H. Friend, and Akshay Rao,* Efficient EnergyTransport in an Organic Semiconductor Mediated by Transient Exciton Delocalization, Sci. Adv. 7 (32), eabh4232 (2021). 71. Guanqing Zhou, Ming Zhang, Zeng Chen, Jianyun Zhang, Lingling Zhan, Shuixing Li, Lei Zhu, Zedong Wang, Xiaozhang Zhu, Hongzheng Chen, Linjun Wang, Feng Liu,* and Haiming Zhu,* Marcus Hole Transfer Governs Charge Generation and Device Operation in Nonfullerene Organic Solar Cells, ACS Energy Lett. 6 (8), 2971-2981 (2021). 70. Cancan Shao, Jiabo Xu, and Linjun Wang,* Branching and Phase Corrected Surface Hopping: A Benchmark of Nonadiabatic Dynamics in Multilevel Systems, J. Chem. Phys. 154 (23), 234109 (2021). 69. Yan Zhang,# Haibing Zhang,# Dongdong Chen, Cheng-Jun Sun, Yang Ren, Jianhui Jiang, Linjun Wang,* Zheng Li,* and Xiaogang Peng,* Engineering of Exciton Spatial Distribution in CdS Nanoplatelets, Nano Lett. 21 (12), 5201-5208 (2021). 68. Tingyu Liu,# Lina Gao,# Juner Chen,* Qinlong Chen, Haiwei Lei, Linjun Wang, and Xueqian Kong,* Revealing the Structural Reversibility of High-Performance Surface-Enhanced NVOPF Cathode Materials for Sodium Ion Batteries, J. Phys. Chem. C 124 (50), 27378-27386 (2020). 67. Bingyang Xiao, Jiabo Xu, and Linjun Wang,* New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping, Chin. J. Chem. Phys. 33 (5), 603-612 (2020). invited paper, featured article 66. Jiabo Xu and Linjun Wang,* Branching Corrected Mean Field Method for Nonadiabatic Dynamics, J. Phys. Chem. Lett. 11 (19), 8283-8291 (2020). 65. Bin Hua,# Chi Zhang,# Wei Zhou, Li Shao, Zedong Wang, Linjun Wang, Haiming Zhu,* and Feihe Huang,* Pillar[5]arene-Based Solid-State Supramolecular Polymers with Suppressed Aggregation-Caused Quenching Effects and Two-Photon Excited Emission, J. Am. Chem. Soc. 142 (39), 16557-16561 (2020). 64. Suryoday Prodhan,* Jing Qiu, Matteo Ricci, Otello M. Roscioni, Linjun Wang,* and David Beljonne,* Design Rules to Maximize Charge-Carrier Mobility along Conjugated Polymer Chains, J. Phys. Chem. Lett. 11 (16), 6519-6525 (2020). 63. Yunzhou Deng,# Xing Lin,# Wei Fang, Dawei Di, Linjun Wang, Richard H. Friend, Xiaogang Peng, and Yizheng Jin,* Deciphering Exciton-Generation Processes in Quantum-Dot Electroluminescence, Nat. Commun. 11, 2309 (2020). 62. Linjun Wang,* Jing Qiu, Xin Bai, and Jiabo Xu, Surface Hopping Methods for Nonadiabatic Dynamics in Extended Systems, WIREs Comput. Mol. Sci. 10 (2), e1435 (2020). 61. Kailiang Yu, Xubo Wang, Liping Chen, and Linjun Wang,* Unbiased Fuzzy Global Optimization of Lennard-Jones Clusters for N ≤ 1000, J. Chem. Phys. 151 (21), 214105 (2019). invited paper, editor's pick. 60. Jian Lin, Xingliang Dai, Xiaoyong Liang, Desui Chen, Xuerong Zheng, Yifei Li, Yunzhou Deng, Hui Du, Yuxun Ye, Dong Chen, Chen Lin, Luying Ma, Qinye Bao, Haibing Zhang, Linjun Wang, Xiaogang Peng, and Yizheng Jin,* High-Performance Quantum-Dot Light-Emitting Diodes Using NiOx Hole-Injection Layers with a High and Stable Work Function, Adv. Funct. Mater. 30 (5), 1907265 (2019). 59. Jun Zhang,# Haibing Zhang,# Weicheng Cao,# Zhenfeng Pang, Jiongzhao Li, Yufei Shu, Chenqi Zhu, Xueqian Kong,* Linjun Wang,* and Xiaogang Peng,* Identification of Facet-Dependent Coordination Structures of Carboxylate Ligands on CdSe Nanocrystals, J. Am. Chem. Soc. 141 (39), 15675-15683 (2019). 58. Andrew E. Sifain, Linjun Wang, Sergei Tretiak, and Oleg V. Prezhdo,* Numerical Tests of Coherence-Corrected Surface Hopping Methods Using a Donor-Bridge-Acceptor Model System, J. Chem. Phys. 150 (19), 194104 (2019). 57. Jiabo Xu and Linjun Wang,* Branching Corrected Surface Hopping: Resetting Wavefunction Coefficients Based on Judgement of Wave Packet Reflection, J. Chem. Phys. 150 (16), 164101 (2019). 56. Xiaoqi Hou, Jun Kang, Haiyan Qin,* Xuewen Chen, Junliang Ma, Jianhai Zhou, Liping Chen, Linjun Wang, Lin-Wang Wang,* and Xiaogang Peng,* Engineering Auger Recombination in Colloidal Quantum Dots via Dielectric Screening, Nat. Commun. 10, 1750 (2019). 55. Xiaoyong Jia,# Cancan Shao,# Xin Bai, Qiaohui Zhou, Bin Wu, Linjun Wang,* Bingbing Yue, Haiming Zhu, and Liangliang Zhu,* Photoexcitation-Controlled Self-Recoverable Molecular Aggregation for Flicker Phosphorescence, Proc. Natl. Acad. Sci. 116 (11), 4816-4821 (2019). 54. Jing Qiu, Xin Bai, and Linjun Wang,* Subspace Surface Hopping with Size-Independent Dynamics, J. Phys. Chem. Lett. 10 (3), 637-644 (2019). 53. Yifan Shen and Linjun Wang,* Semiclassical Moyal Dynamics, J. Chem. Phys. 149 (24), 244113 (2018). 52. Jing Qiu, Xin Bai, and Linjun Wang,* Crossing Classified and Corrected Fewest Switches Surface Hopping, J. Phys. Chem. Lett. 9 (15), 4319-4325 (2018). 51. Xin Bai, Jing Qiu, and Linjun Wang,* An Efficient Solution to the Decoherence Enhanced Trivial Crossing Problem in Surface Hopping, J. Chem. Phys. 148 (10), 104106 (2018). 50. Yingli Niu,# Wenqiang Li,# Qian Peng,* Hua Geng, Yuanping Yi, Linjun Wang, Guangjun Nan, Dong Wang, and Zhigang Shuai,* MOlecular MAterials Property Prediction Package (MOMAP) 1.0: A Software Package for Predicting the Luminescent Properties and Mobility of Organic Functional Materials, Mol. Phys. 116 (7-8), 1078-1090 (2018). 49. Yunyun Zhou, Qi Zou, Jing Qiu, Linjun Wang, and Liangliang Zhu,* Rational Design of a Green-Light-Mediated Unimolecular Platform for Fast Switchable Acidic Sensing, J. Phys. Chem. Lett. 9 (3), 550-556 (2018). 48. Giulia Tregnago,# Michele Serri,# Sergio Brovelli, Shane O. McDonnell, Platon Korniychuk, Linjun Wang, Michael Wykes, David Beljonne, Adam Tracz, Harry L. Anderson, and Franco Cacialli,* Increased Luminescence Efficiency by Synergistic Exploitation of Lipo/Hydrophilic Co-solvency and Supramolecular Design, J. Mater. Chem. C 4 (46), 10893-10902 (2016). 47. J. X. Lian,* A. Lherbier, Linjun Wang, J. -C. Charlier, David Beljonne, and Y. Olivier,* Electronic Structure and Charge Transport in Nanostripped Graphene, J. Phys. Chem. C 120 (36), 20024-20032 (2016). 46. Andrew E. Sifain, Linjun Wang, and Oleg V. Prezhdo, Communication: Proper Treatment of Classically Forbidden Electronic Transitions Significantly Improves Detailed Balance in Surface Hopping, J. Chem. Phys. 144 (21), 211102 (2016). 45. Linjun Wang* and David Beljonne,* Optical Properties of Regioregular Poly(3-hexylthiophene) Aggregates from Fully Atomistic Investigations, CrystEngComm 18 (38), 7297-7304 (2016). 44. Linjun Wang,* Alexey Akimov, and Oleg V. Prezhdo,* Recent Progress in Surface Hopping: 2011-2015, J. Phys. Chem. Lett. 7 (11), 2100-2112 (2016). highly cited paper 43. Linjun Wang,* Andrew E. Sifain, and Oleg V. Prezhdo,* Communication: Global Flux Surface Hopping in Liouville Space, J. Chem. Phys. 143 (19), 191102 (2015). 42. Linjun Wang,* Andrew E. Sifain, and Oleg V. Prezhdo,* Fewest Switches Surface Hopping in Liouville Space, J. Phys. Chem. Lett. 6 (19), 3827-3833 (2015). 41. Alexey V. Akimov, Dhara Trivedi, Linjun Wang, and Oleg V. Prezhdo,* Analysis of the Trajectory Surface Hopping Method from the Markov State Model Perspective, J. Phys. Soc. Jpn. 84 (9), 094002 (2015). 40. Andrew E. Sifain, Linjun Wang, and Oleg V. Prezhdo, Mixed Quantum-Classical Equilibrium in Global Flux Surface Hopping, J. Chem. Phys. 142 (22), 224102 (2015). 39. Jialiang Xu,* Sergey Semin, Jonathan Cremers, Linjun Wang, Matteo Savoini, Eduard Fron, Eduardo Coutino, Thibault Chervy, Chunliang Wang, Yongjun Li, Huibiao Liu, Yuliang Li, Paul Tinnemans, Paul H. J. Kouwer, Thomas W. Ebbesen, Johan Hofkens, David Beljonne, Alan E. Rowan, and Theo Rasing, Controlling Microsized Polymorphic Architectures with Distinct Linear and Nonlinear Optical Properties, Adv. Opt. Mater. 3 (7), 948-956 (2015). 38. Linjun Wang,* Oleg V. Prezhdo,* and David Beljonne,* Mixed Quantum-Classical Dynamics for Charge Transport in Organics, Phys. Chem. Chem. Phys. 17 (19), 12395-12406 (2015). 37. Dhara J. Trivedi, Linjun Wang, and Oleg V. Prezhdo,* Auger-Mediated Electron Relaxation is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots, Nano Lett. 15 (3), 2086-2091 (2015). 36. Linjun Wang, Run Long, and Oleg V. Prezhdo, Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces, Annu. Rev. Phys. Chem. 66, 549-579 (2015). 35. Linjun Wang and Oleg V. Prezhdo,* Accurate and Efficient Quantum Chemistry by Locality of Chemical Interactions, J. Phys. Chem. Lett. 5 (24), 4317-4318 (2014). 34. Linjun Wang, Yoann Olivier, Oleg V. Prezhdo,* and David Beljonne,* Maximizing Singlet Fission by Intermolecular Packing, J. Phys. Chem. Lett. 5 (19), 3345-3353 (2014). 33. Linjun Wang,* Dhara Trivedi, and Oleg V. Prezhdo,* Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics, J. Chem. Theory Comput. 10 (9), 3598-3605 (2014). 32. Liping Chen,# Linjun Wang,# and David Beljonne,* Designing Coved Graphene Nanoribbons with Charge Carrier Mobility Approaching That of Graphene, Carbon 77, 868-879 (2014). 31. Tian Zhang, Zhongyun Ma, Linjun Wang, Jinyang Xi, and Zhigang Shuai,* Interface Electronic Structures of Reversible Double-Docking Self-Assembled Monolayers on an Au(111) Surface, Phil. Trans. R. Soc. A 372 (2013), 20130018 (2014). 30. Linjun Wang* and Oleg V. Prezhdo,* A Simple Solution to the Trivial Crossing Problem in Surface Hopping, J. Phys. Chem. Lett. 5 (4), 713-719 (2014). 29. Shabi Thankaraj Salammal, Jean-Yves Balandier, Jean-Baptiste Arlin, Yoann Olivier, Vincent Lemaur, Linjun Wang, David Beljonne, Jerome Cornil, Alan Robert Kennedy, Yves Henri Geerts, and Basab Chattopadhyay,* Polymorphism in Bulk and Thin Films: The Curious Case of Dithiophene-DPP(Boc)-Dithiophene, J. Phys. Chem. C 118 (1), 657-669 (2014). 28. Wibren D. Oosterbaan,* Jean-Christophe Bolsee, Linjun Wang, Veerle Vrindts, Laurence J. Lutsen, Vincent Lemaur, David Beljonne, Christopher R. McNeill, Lars Thomsen, Jean V. Manca, and Dirk J. M. Vanderzande,* On the Relation between Morphology and FET Mobility of Poly(3-alkylthiophene)s at the Polymer/SiO2 and Polymer/Air Interface, Adv. Func. Mater. 24 (14), 1994-2004 (2014). 27. Linjun Wang,* Alexey V. Akimov, Liping Chen, and Oleg V. Prezhdo,* Quantized Hamiltonian Dynamics Captures the Low-Temperature Regime of Charge Transport in Molecular Crystals, J. Chem. Phys. 139 (17), 174109 (2013). 26. Linjun Wang* and David Beljonne, Charge Transport in Organic Semiconductors: Assessment of the Mean Field Theory in the Hopping Regime, J. Chem. Phys. 139 (6), 064316 (2013). 25. Luca Grisanti,* Yoann Olivier, Linjun Wang, Stavros Athanasopoulos, Jerome Cornil, and David Beljonne,* Roles of Local and Nonlocal Electron-Phonon Couplings in Triplet Exciton Diffusion in the Anthracene Crystal, Phys. Rev. B 88 (3), 035450 (2013). 24. Zarifi Masri, Arvydas Ruseckas, Evguenia V. Emelianova, Linjun Wang, Ashu K. Bansal, Andrew Matheson, Henrik T. Lemke, Martin M. Nielsen, Ha Nguyen, Olivier Coulembier, Philippe Dubois, David Beljonne, and Ifor D. W. Samuel,* Molecular Weight Dependence of Exciton Diffusion in Poly(3-Hexylthiophene), Adv. Energy Mater. 3 (11), 1445-1453 (2013). 23. Liping Chen,* Linjun Wang, Zhigang Shuai, and David Beljonne, Energy Level Alignment and Charge Carrier Mobility in Noncovalently Functionalized Graphene, J. Phys. Chem. Lett. 4 (13), 2158-2165 (2013). 22. Gabriele D'Avino, Sebastien Mothy, Luca Muccioli, Claudio Zannoni, Linjun Wang, Jerome Cornil, David Beljonne, and Frederic Castet,* Energetics of Electron-Hole Separation at P3HT/PCBM Heterojunctions, J. Phys. Chem. C 117 (25), 12981-12990 (2013). 21. Linjun Wang* and David Beljonne, Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals, J. Phys. Chem. Lett. 4 (11), 1888-1894 (2013). 20. Mindaugas Kirkus, Linjun Wang, Sebastien Mothy, David Beljonne, Jerome Cornil, Rene A. J. Janssen, and Stefan C. J. Meskers,* Optical Properties of Oligothiophene Substituted Diketopyrrolopyrrole Derivatives in the Solid Phase: Joint J- and H-Type Aggregation, J. Phys. Chem. A 116 (30), 7927-7936 (2012). 19. Hua Geng, Qian Peng, Linjun Wang, Haijiao Li, Yi Liao, Zhiying Ma, and Zhigang Shuai,* Toward Quantitative Prediction of Charge Mobility in Organic Semiconductors: Tunneling Enabled Hopping Model, Adv. Mater. 24 (26), 3568-3572 (2012). 18. Linjun Wang, David Beljonne,* Liping Chen, and Qiang Shi,* Mixed Quantum-Classical Simulations of Charge Transport in Organic Materials: Numerical Benchmark of the Su-Schrieffer-Heeger Model, J. Chem. Phys. 134 (24), 244116 (2011). 17. Francis Paquin, Gianluca Latini, Maciej Sakowicz, Paul-Ludovic Karsenti, Linjun Wang, David Beljonne, Natalie Stingelin, and Carlos Silva,* Charge Separation in Semicrystalline Polymeric Semiconductors by Photoexcitation: Is the Mechanism Intrinsic or Extrinsic? Phys. Rev. Lett. 106 (19), 197401 (2011). 16. Zhongyun Ma, Ferdinand Rissner, Linjun Wang, Georg Heimel, Qikai Li, Zhigang Shuai,* and Egbert Zojer,* Electronic Structure of Pyridine-Based SAMs on Flat Au(111) Surfaces: Extended Charge Rearrangements and Fermi Level Pinning, Phys. Chem. Chem. Phys. 13 (20), 9747-9760 (2011). 15. Zhigang Shuai,* Linjun Wang, and Qikai Li, Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level, Adv. Mater. 23 (9), 1145-1153 (2011). 14. Qian Shen, Linjun Wang, Song Liu, Yang Cao, Lin Gan, Xuefeng Guo,* Michael L. Steigerwald, Zhigang Shuai,* Zhongfan Liu,* and Colin Nuckolls,* Photoactive Gate Dielectrics, Adv. Mater. 22 (30), 3282-3287 (2010). 13. Linjun Wang, Gerold M. Rangger, Zhongyun Ma, Qikai Li, Zhigang Shuai,* Egbert Zojer,* and Georg Heimel, Is There a Au-S Bond Dipole in Self-Assembled Monolayers on Gold? Phys. Chem. Chem. Phys. 12 (17), 4287-4290 (2010). 12. Linjun Wang, Qikai Li, Zhigang Shuai,* Liping Chen, and Qiang Shi, Multiscale Study of Charge Mobility of Organic Semiconductor with Dynamic Disorders, Phys. Chem. Chem. Phys. 12 (13), 3309-3314 (2010). 11. Dong Wang, Liping Chen, Renhui Zheng, Linjun Wang, and Qiang Shi,* Communications: A Nonperturbative Quantum Master Equation Approach to Charge Carrier Transport in Organic Molecular Crystals, J. Chem. Phys. 132 (8), 081101 (2010). 10. Zhongming Wei, Hongxia Xi, Huanli Dong, Linjun Wang, Wei Wu,* Wenping Hu,* and Daoben Zhu,* Blending Induced Stack-Ordering and Performance Improvement in a Solution-Processed n-Type Organic Field-Effect Transistor, J. Mater. Chem. 20 (6), 1203-1207 (2010). 9. Linjun Wang, Guangjun Nan, Xiaodi Yang, Qian Peng, Qikai Li, and Zhigang Shuai,* Computational Methods for Design of Organic Materials with High Charge Mobility, Chem. Soc. Rev. 39 (2), 423-434 (2010). highly cited paper 8. Linjun Wang, Gerold M. Rangger, Lorenz Romaner, Georg Heimel, Tomas Bucko, Zhongyun Ma, Qikai Li, Zhigang Shuai,* and Egbert Zojer,* Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability, Adv. Func. Mater. 19 (23), 3766-3775 (2009). 7. Mengqiu Long, Ling Tang, Dong Wang, Linjun Wang, and Zhigang Shuai,* Theoretical Predictions of Size-Dependent Carrier Mobility and Polarity in Graphene, J. Am. Chem. Soc. 131 (49), 17728-17729 (2009). 6. Guangjun Nan, Xiaodi Yang, Linjun Wang, Zhigang Shuai,* and Yi Zhao, Nuclear Tunneling Effects of Charge Transport in Rubrene, Tetracene, and Pentacene, Phys. Rev. B 79 (11), 115203 (2009). 5. Guangjun Nan, Linjun Wang, Xiaodi Yang, Zhigang Shuai,* and Yi Zhao, Charge Transfer Rates in Organic Semiconductors Beyond First-Order Perturbation: From Weak to Strong Coupling Regimes, J. Chem. Phys. 130 (2), 024704 (2009). 4. Lin Tan, Lei Zhang, Xi Jiang, Xiaodi Yang, Linjun Wang, Zhaohui Wang,* Liqiang Li, Wenping Hu,* Zhigang Shuai,* Lin Li, and Daoben Zhu, A Densely and Uniformly Packed Organic Semiconductor Based on Annelated β-Trithiophenes for High-Performance Thin Film Transistors, Adv. Func. Mater. 19 (2), 272-276 (2009). 3. Linjun Wang, Qikai Li, and Zhigang Shuai,* Effects of Pressure and Temperature on the Carrier Transports in Organic Crystal: A First-Principles Study, J. Chem. Phys. 128 (19), 194706 (2008). 2. Xiaodi Yang, Linjun Wang, Caili Wang, Wei Long, and Zhigang Shuai,* Influences of Crystal Structures and Molecular Sizes on the Charge Mobility of Organic Semiconductors: Oligothiophenes, Chem. Mater. 20 (9), 3205-3211 (2008). highly cited paper 1. Linjun Wang, Qian Peng, Qikai Li, and Zhigang Shuai,* Roles of Inter- and Intramolecular Vibrations and Band-Hopping Crossover in the Charge Transport in Naphthalene Crystal, J. Chem. Phys. 127 (4), 044506 (2007). |