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zhigang shuai - Publications

Affiliations: 
2008-2022 Tsinghua University, China 
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181 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
2023 Shuai Z. Faster holes by delocalization. Nature Materials. 22: 1277-1278. PMID 37891261 DOI: 10.1038/s41563-023-01675-1  0.499
2023 Zhang B, Shuai Z. Quantum Dynamical Approach to Predicting the Optical Pumping Threshold for Lasing in Organic Materials. The Journal of Physical Chemistry Letters. 14: 8590-8598. PMID 37726254 DOI: 10.1021/acs.jpclett.3c02171  0.544
2023 Yang H, Li W, Ren J, Shuai Z. Time-Dependent Density Matrix Renormalization Group Method for Quantum Transport with Phonon Coupling in Molecular Junction. Journal of Chemical Theory and Computation. 19: 6070-6081. PMID 37669099 DOI: 10.1021/acs.jctc.3c00340  0.573
2023 Wang Y, Ren J, Shuai Z. Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling. Nature Communications. 14: 5056. PMID 37598183 DOI: 10.1038/s41467-023-40716-w  0.567
2023 Li W, Allcock J, Cheng L, Zhang SX, Chen YQ, Mailoa JP, Shuai Z, Zhang S. TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era. Journal of Chemical Theory and Computation. 19: 3966-3981. PMID 37317520 DOI: 10.1021/acs.jctc.3c00319  0.525
2023 Jiang T, Ren J, Shuai Z. Unified Definition of Exciton Coherence Length for Exciton-Phonon Coupled Molecular Aggregates. The Journal of Physical Chemistry Letters. 14: 4541-4547. PMID 37159446 DOI: 10.1021/acs.jpclett.3c00812  0.562
2022 Ge Y, Li W, Ren J, Shuai Z. 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. 18: 6437-6446. PMID 36174220 DOI: 10.1021/acs.jctc.2c00651  0.565
2022 Zhang B, Shuai Z. Detuning Effects on the Reverse Intersystem Crossing from Triplet Exciton to Lower Polariton. The Journal of Physical Chemistry Letters. 9279-9286. PMID 36173356 DOI: 10.1021/acs.jpclett.2c02557  0.561
2022 Sun Q, Wu Y, Cui Y, Gao C, Ou Q, Hu D, Wang L, Wang Y, Dong H, Zhao J, Zhang C, Shuai Z, Fu H, Peng Q. Molecular design of DBA-type five-membered heterocyclic rings to achieve 200% exciton utilization for electroluminescence. Materials Horizons. PMID 36125332 DOI: 10.1039/d2mh00919f  0.522
2022 Li W, Huang Z, Cao C, Huang Y, Shuai Z, Sun X, Sun J, Yuan X, Lv D. Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers. Chemical Science. 13: 8953-8962. PMID 36091203 DOI: 10.1039/d2sc01492k  0.525
2022 Fang M, Wei W, Li R, Mao L, Wang Y, Guan Y, Chen Q, Shuai Z, Wei Y. The Variance of Photophysical Properties of Tetraphenylethene and Its Derivatives during Their Transitions from Dissolved States to Solid States. Polymers. 14. PMID 35890656 DOI: 10.3390/polym14142880  0.545
2022 Wang Y, Ren J, Li W, Shuai Z. Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity. The Journal of Physical Chemistry Letters. 13: 6391-6399. PMID 35802770 DOI: 10.1021/acs.jpclett.2c01475  0.526
2022 Li W, Ren J, Yang H, Shuai Z. On the fly swapping algorithm for ordering of degrees of freedom in density matrix renormalization group. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 34. PMID 35378514 DOI: 10.1088/1361-648X/ac640e  0.56
2022 Chen J, Xiao X, Li S, Duan Y, Wang G, Liao Y, Peng Q, Fu H, Geng H, Shuai Z. A Novel Strategy toward Thermally Activated Delayed Fluorescence from a Locally Excited State. The Journal of Physical Chemistry Letters. 2653-2660. PMID 35297633 DOI: 10.1021/acs.jpclett.2c00224  0.56
2021 Wang M, Wang Y, Hu R, Yuan J, Tian M, Zhang X, Shuai Z, Wei Y. Intrinsic hydroquinone-functionalized aggregation-induced emission core shows redox and pH sensitivity. Communications Chemistry. 4: 55. PMID 36697516 DOI: 10.1038/s42004-021-00492-4  0.531
2021 Bai J, Huang Y, Wang H, Guang T, Liao Q, Cheng H, Deng S, Li Q, Shuai Z, Qu L. Sunlight-coordinated high-performance Moisture Power in Natural Condition. Advanced Materials (Deerfield Beach, Fla.). e2103897. PMID 34965320 DOI: 10.1002/adma.202103897  0.522
2021 Wang Y, Peng Q, Shuai Z. A computational scheme for evaluating the phosphorescence quantum efficiency: applied to blue-emitting tetradentate Pt(II) complexes. Materials Horizons. PMID 34842258 DOI: 10.1039/d1mh00552a  0.559
2021 Liang N, Liu G, Hu D, Wang K, Li Y, Zhai T, Zhang X, Shuai Z, Yan H, Hou J, Wang Z. Heavy-Atom-Free Room-Temperature Phosphorescent Rylene Imide for High-Performing Organic Photovoltaics. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). e2103975. PMID 34813181 DOI: 10.1002/advs.202103975  0.612
2021 Feng X, Peng X, Peng B, Li Z, Huang W, Yang S, Pei K, Sun Z, Huang F, Li H, Shuai Z, Zhai T. Effect of Strong Intermolecular Interaction in 2D Inorganic Molecular Crystals. Journal of the American Chemical Society. PMID 34780690 DOI: 10.1021/jacs.1c08030  0.57
2021 Hu R, Lin S, Wang M, Li R, Shuai Z, Wei Y. Catechol Moiety Integrated Tri-aryl Type AIEgen for Visual and Quantitative Boronic Acid Detection. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34747077 DOI: 10.1002/chem.202103351  0.497
2021 Shuai Z. International chemistry for a sustainable society. National Science Review. 8: nwab038. PMID 34691653 DOI: 10.1093/nsr/nwab038  0.444
2021 Ou Q, Shao Y, Shuai Z. Enhanced Reverse Intersystem Crossing Promoted by Triplet Exciton-Photon Coupling. Journal of the American Chemical Society. PMID 34644062 DOI: 10.1021/jacs.1c08881  0.555
2021 Jiang T, Ren J, Shuai Z. Chebyshev Matrix Product States with Canonical Orthogonalization for Spectral Functions of Many-Body Systems. The Journal of Physical Chemistry Letters. 12: 9344-9352. PMID 34549961 DOI: 10.1021/acs.jpclett.1c02688  0.543
2021 Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y. Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. The Journal of Chemical Physics. 155: 064107. PMID 34391367 DOI: 10.1063/5.0057542  0.565
2021 Wang S, Hu D, Guan X, Cai S, Shi G, Shuai Z, Zhang J, Peng Q, Wan X. Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing. Angewandte Chemie (International Ed. in English). PMID 34309164 DOI: 10.1002/anie.202108010  0.544
2021 Dong H, Liu D, Liao Q, Peng Q, Gao H, Sun Q, De J, Gao C, Miao Z, Qin Z, Yang J, Fu H, Shuai Z, Hu W. High Mobility Organic Lasing Semiconductor with Crystallization-Enhanced Emission for Light-Emitting Transistors. Angewandte Chemie (International Ed. in English). PMID 34278668 DOI: 10.1002/anie.202108224  0.56
2021 Li W, Ren J, Shuai Z. A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings. Nature Communications. 12: 4260. PMID 34253724 DOI: 10.1038/s41467-021-24520-y  0.57
2021 Wang Y, Ren J, Shuai Z. Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG. The Journal of Chemical Physics. 154: 214109. PMID 34240969 DOI: 10.1063/5.0052804  0.538
2021 Yao Y, Ou Q, Wang K, Peng H, Fang F, Shi Y, Wang Y, Asperilla DI, Shuai Z, Samorì P. Supramolecular engineering of charge transfer in wide bandgap organic semiconductors with enhanced visible-to-NIR photoresponse. Nature Communications. 12: 3667. PMID 34135338 DOI: 10.1038/s41467-021-23914-2  0.551
2021 Sun Q, Ren J, Jiang T, Peng Q, Ou Q, Shuai Z. Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H-Aggregates. Nano Letters. PMID 34125544 DOI: 10.1021/acs.nanolett.1c01734  0.589
2021 Lin S, Ou Q, Wang Y, Peng Q, Shuai Z. Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene-Metal-Amide Complexes: A QM/MM Study. The Journal of Physical Chemistry Letters. 2944-2953. PMID 33725452 DOI: 10.1021/acs.jpclett.1c00020  0.575
2021 Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. The Journal of Physical Chemistry Letters. 2712-2720. PMID 33705139 DOI: 10.1021/acs.jpclett.1c00094  0.588
2021 Wang L, Ou Q, Peng Q, Shuai Z. Theoretical Characterizations of TADF Materials: Roles of Δ and the Singlet-Triplet Excited States Interconversion. The Journal of Physical Chemistry. A. PMID 33587620 DOI: 10.1021/acs.jpca.0c09767  0.599
2021 Peng X, Li Q, Shuai Z. Influences of dynamic and static disorder on the carrier mobility of BTBT-C12 derivatives: a multiscale computational study. Nanoscale. PMID 33533394 DOI: 10.1039/d0nr08320h  0.529
2021 Liu M, Wei Y, Ou Q, Yu P, Wang G, Duan Y, Geng H, Peng Q, Shuai Z, Liao Y. Molecular Design Strategy for Simultaneously Strong Luminescence and High Mobility: Multichannel CH-π Interaction. The Journal of Physical Chemistry Letters. 10675-10683. PMID 33439658 DOI: 10.1021/acs.jpclett.0c03453  0.582
2020 Peng Q, Ma H, Shuai Z. Theory of Long-Lived Room-Temperature Phosphorescence in Organic Aggregates. Accounts of Chemical Research. PMID 33347277 DOI: 10.1021/acs.accounts.0c00556  0.597
2020 Wang G, Zhang J, Yang C, Wang Y, Xing Y, Adil MA, Yang Y, Tian L, Su M, Shang W, Lu K, Shuai Z, Wei Z. Synergistic Optimization Enables Large-Area Flexible Organic Solar Cells to Maintain over 98% PCE of the Small-Area Rigid Devices. Advanced Materials (Deerfield Beach, Fla.). e2005153. PMID 33150635 DOI: 10.1002/adma.202005153  0.499
2020 Zheng Y, Ding Y, Ren J, Xiang Y, Shuai Z, Tong A. Simultaneously and Selectively Imaging Cytoplasm Membrane and Mitochondria Using a Dual-colored Aggregation-induced Emission Probe. Analytical Chemistry. PMID 32940039 DOI: 10.1021/acs.analchem.0c02596  0.5
2020 Ou Q, Peng Q, Shuai Z. Computational screen-out strategy for electrically pumped organic laser materials. Nature Communications. 11: 4485. PMID 32901000 DOI: 10.1038/S41467-020-18144-X  0.562
2020 Shuai Z, Li W, Ren J, Jiang Y, Geng H. Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond. The Journal of Chemical Physics. 153: 080902. PMID 32872875 DOI: 10.1063/5.0018312  0.587
2020 Ren J, Li W, Jiang T, Shuai Z. A general automatic method for optimal construction of matrix product operators using bipartite graph theory. The Journal of Chemical Physics. 153: 084118. PMID 32872857 DOI: 10.1063/5.0018149  0.485
2020 Zhao YS, Zhou Z, Qiao C, Wang K, Liang J, Wei Z, Dong H, Zhang C, Yan Y, Wang L, Peng Q, Shuai Z. Experimentally observed reverse intersystem crossing-boosted lasing. Angewandte Chemie (International Ed. in English). PMID 32789916 DOI: 10.1002/Anie.202008940  0.562
2020 Ou Q, Peng Q, Shuai Z. Towards Quantitative Prediction of Fluorescence Quantum Efficiency Through Combining Direct Vibrational Conversion and Surface Crossing: BODIPYs as Example. The Journal of Physical Chemistry Letters. PMID 32787317 DOI: 10.1021/Acs.Jpclett.0C02054  0.551
2020 Chen G, Sun J, Peng Q, Sun Q, Wang G, Cai Y, Gu X, Shuai Z, Tang BZ. Biradical-Featured Stable Organic-Small-Molecule Photothermal Materials for Highly Efficient Solar-Driven Water Evaporation. Advanced Materials (Deerfield Beach, Fla.). e1908537. PMID 32519356 DOI: 10.1002/Adma.201908537  0.552
2020 Li W, Ren J, Shuai Z. Finite-Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors. The Journal of Physical Chemistry Letters. 11: 4930-4936. PMID 32492339 DOI: 10.1021/acs.jpclett.0c01072  0.583
2020 Jiang T, Li W, Ren J, Shuai Z. Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain. The Journal of Physical Chemistry Letters. PMID 32316732 DOI: 10.1021/acs.jpclett.0c00905  0.539
2020 Xiao L, Wang Z, Zhang C, Xie X, Ma H, Peng Q, An Z, Wang X, Shuai Z, Xiao M. Long Persistent Luminescence Enabled by Dissociation of Triplet Intermediate States in an Organic Guest/Host System. The Journal of Physical Chemistry Letters. PMID 32302138 DOI: 10.1021/Acs.Jpclett.0C00880  0.566
2020 Liu D, De J, Gao H, Ma S, Ou Q, Li S, Qin Z, Dong H, Liao Q, Xu B, Peng Q, Shuai Z, Tian W, Fu H, Zhang X, et al. Organic laser molecule with high-mobility, high photolumines-cence quantum yield and deep-blue lasing characteristics. Journal of the American Chemical Society. PMID 32186872 DOI: 10.1021/Jacs.0C00871  0.541
2020 Sun Y, Geng H, Peng Q, Shuai Z. Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32182404 DOI: 10.1002/Cphc.202000187  0.58
2020 Li W, Ren J, Shuai Z. Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes. The Journal of Chemical Physics. 152: 024127. PMID 31941314 DOI: 10.1063/1.5135363  0.493
2019 Li B, Gong Y, Wang L, Lin H, Li Q, Guo F, Li Z, Peng Q, Shuai Z, Zhao L, Zhang Y. High Efficient Organic Room-Temperature Phosphorescent Luminophores through Tuning Triplet States and Spin-Orbit Coupling with Incorporation of a Secondary Group. The Journal of Physical Chemistry Letters. PMID 31659902 DOI: 10.1021/Acs.Jpclett.9B02885  0.562
2019 Ma H, Yu H, Peng Q, An Z, Wang D, Shuai Z. Hydrogen Bonding Induced Morphology Dependence of Long-lived Organic Room-Temperature Phosphorescence: A Computational Study. The Journal of Physical Chemistry Letters. PMID 31652064 DOI: 10.1021/Acs.Jpclett.9B02568  0.569
2019 Lin S, Peng Q, Ou Q, Shuai Z. Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper(I)-Carbene Complexes. Inorganic Chemistry. PMID 31608622 DOI: 10.1021/Acs.Inorgchem.9B01705  0.562
2019 Xue J, Liang Q, Wang R, Hou J, Li W, Peng Q, Shuai Z, Qiao J. Highly Efficient Thermally Activated Delayed Fluorescence via J-Aggregates with Strong Intermolecular Charge Transfer. Advanced Materials (Deerfield Beach, Fla.). e1808242. PMID 31081199 DOI: 10.1002/Adma.201808242  0.597
2019 Liu Y, Shi W, Zhao T, Wang D, Shuai Z. Boosting the Seebeck Coefficient for Organic Coordination Polymers: Role of Doping-Induced Polaron Band Formation. The Journal of Physical Chemistry Letters. PMID 31026169 DOI: 10.1021/Acs.Jpclett.9B00716  0.583
2019 Jiang Y, Geng H, Li W, Shuai Z. Understanding Carrier Transport in Organic Semiconductors: Computation of Charge Mobility Considering Quantum Nuclear Tunneling and Delocalization Effects. Journal of Chemical Theory and Computation. 15: 1477-1491. PMID 30620581 DOI: 10.1021/acs.jctc.8b00779  0.557
2018 Ma H, Peng Q, An Z, Huang W, Shuai Z. Efficient and Long-lived Room Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs. Journal of the American Chemical Society. PMID 30565929 DOI: 10.1021/Jacs.8B11224  0.556
2018 Sun Y, Shuai Z, Wang D. Janus monolayer of WSeTe, a new structural phase transition material driven by electrostatic gating. Nanoscale. PMID 30457143 DOI: 10.1039/C8Nr08151D  0.545
2018 Khan J, Liu Y, Zhao T, Geng H, Xu W, Shuai Z. High Performance Thermoelectric Materials Based on Metal Organic Coordination Polymers through First-Principles Band Engineering. Journal of Computational Chemistry. PMID 30431662 DOI: 10.1002/jcc.25639  0.545
2018 Wang Z, Han G, Zhu L, Guo Y, Yi Y, Shuai Z, Wei Z. Suppressing charge recombination in small-molecule ternary organic solar cells by modulating donor-acceptor interfacial arrangements. Physical Chemistry Chemical Physics : Pccp. PMID 30226231 DOI: 10.1039/c8cp05178j  0.598
2018 Ren J, Shuai Z, Chan GK. 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. PMID 30148629 DOI: 10.1021/acs.jctc.8b00628  0.548
2018 Zhao W, He Z, Peng Q, Lam JWY, Ma H, Qiu Z, Chen Y, Zhao Z, Shuai Z, Dong Y, Tang BZ. Highly sensitive switching of solid-state luminescence by controlling intersystem crossing. Nature Communications. 9: 3044. PMID 30072690 DOI: 10.1038/S41467-018-05476-Y  0.539
2018 Wang J, Gu X, Ma H, Peng Q, Huang X, Zheng X, Sung SHP, Shan G, Lam JWY, Shuai Z, Tang BZ. A facile strategy for realizing room temperature phosphorescence and single molecule white light emission. Nature Communications. 9: 2963. PMID 30054473 DOI: 10.1038/s41467-018-05298-y  0.721
2018 Gu L, Shi H, Gu M, Ling K, Ma H, Cai S, Song L, Ma C, Li H, Xing G, Hang X, Li J, Gao Y, Yao W, Shuai Z, et al. Dynamic Ultralong Organic Phosphorescence by Photo-activation. Angewandte Chemie (International Ed. in English). PMID 29766632 DOI: 10.1002/Anie.201712381  0.547
2018 Sun Y, Shuai Z, Wang D. Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 29745395 DOI: 10.1039/C8Cp01840E  0.563
2018 Cui QH, Peng Q, Luo Y, Jiang Y, Yan Y, Wei C, Shuai Z, Sun C, Yao J, Zhao YS. Asymmetric photon transport in organic semiconductor nanowires through electrically controlled exciton diffusion. Science Advances. 4: eaap9861. PMID 29556529 DOI: 10.1126/Sciadv.Aap9861  0.544
2018 Wang Z, Zhu X, Zhang J, Lu K, Fang J, Zhang Y, Wang Z, Zhu L, Ma W, Shuai Z, Wei Z. From Alloy-Like to Cascade Blended Structure: Designing High-Performance All Small Molecule Ternary Solar Cells. Journal of the American Chemical Society. PMID 29318881 DOI: 10.1021/jacs.7b13054  0.537
2017 Wang Z, Zhu L, Shuai Z, Wei Z. A-π-D-π-A Electron-Donating Small Molecules for Solution-Processed Organic Solar Cells: A Review. Macromolecular Rapid Communications. PMID 28980747 DOI: 10.1002/marc.201700470  0.546
2017 He Z, Zhao W, Lam JWY, Peng Q, Ma H, Liang G, Shuai Z, Tang BZ. White light emission from a single organic molecule with dual phosphorescence at room temperature. Nature Communications. 8: 416. PMID 28871160 DOI: 10.1038/S41467-017-00362-5  0.538
2017 Yang J, Zhao Z, Geng H, Cheng C, Chen J, Sun Y, Shi L, Yi Y, Shuai Z, Guo Y, Wang S, Liu Y. Isoindigo-Based Polymers with Small Effective Masses for High-Mobility Ambipolar Field-Effect Transistors. Advanced Materials (Deerfield Beach, Fla.). PMID 28736833 DOI: 10.1002/Adma.201702115  0.503
2017 Jiang L, Cao S, Cheung PP, Zheng X, Leung CWT, Peng Q, Shuai Z, Tang BZ, Yao S, Huang X. Real-time monitoring of hydrophobic aggregation reveals a critical role of cooperativity in hydrophobic effect. Nature Communications. 8: 15639. PMID 28561067 DOI: 10.1038/Ncomms15639  0.721
2017 Ren J, Peng Q, Zhang X, Yi Y, Shuai Z. Role of the Dark 2Ag State in the Donor-Acceptor Copolymers as Pathway for Singlet Fission: a DMRG Study. The Journal of Physical Chemistry Letters. PMID 28459584 DOI: 10.1021/Acs.Jpclett.7B00656  0.533
2017 Zhao T, Shi W, Xi J, Wang D, Shuai Z. Erratum: Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles. Scientific Reports. 7: 46200. PMID 28378821 DOI: 10.1038/srep46200  0.553
2016 Zhang T, Peng Q, Quan C, Nie H, Niu Y, Xie Y, Zhao Z, Tang BZ, Shuai Z. Using the isotope effect to probe an aggregation induced emission mechanism: theoretical prediction and experimental validation. Chemical Science. 7: 5573-5580. PMID 30034698 DOI: 10.1039/C6Sc00839A  0.537
2016 Ren J, Yi Y, Shuai Z. Inner space perturbation theory in matrix product states: Replacing expensive iterative diagonalization. Journal of Chemical Theory and Computation. PMID 27598523 DOI: 10.1021/acs.jctc.6b00696  0.501
2016 Zheng X, Peng Q, Zhu L, Xie Y, Huang X, Shuai Z. Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study. Nanoscale. PMID 27417250 DOI: 10.1039/C6Nr03599J  0.755
2016 Ma H, Shi W, Ren J, Li W, Peng Q, Shuai Z. Electrostatic Interaction Induced Room Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations. The Journal of Physical Chemistry Letters. PMID 27414718 DOI: 10.1021/acs.jpclett.6b01156  0.585
2016 Qin Y, Cheng C, Geng H, Wang C, Hu W, Xu W, Shuai Z, Zhu D. Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory. Physical Chemistry Chemical Physics : Pccp. PMID 27157854 DOI: 10.1039/C6Cp01509C  0.595
2016 Obolda A, Peng Q, He C, Zhang T, Ren J, Ma H, Shuai Z, Li F. Triplet-Polaron-Interaction-Induced Upconversion from Triplet to Singlet: a Possible Way to Obtain Highly Efficient OLEDs. Advanced Materials (Deerfield Beach, Fla.). PMID 27028509 DOI: 10.1002/adma.201504601  0.556
2016 Zhang Z, Jiang L, Cheng C, Zhen Y, Zhao G, Geng H, Yi Y, Li L, Dong H, Shuai Z, Hu W. The Impact of Interlayer Electronic Coupling on Charge Transport in Organic Semiconductors: A Case Study on Titanylphthalocyanine Single Crystals. Angewandte Chemie (International Ed. in English). PMID 26990048 DOI: 10.1002/Anie.201601065  0.563
2016 Zhao T, Shi W, Xi J, Wang D, Shuai Z. Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles. Scientific Reports. 7: 19968. PMID 26822239 DOI: 10.1038/Srep19968  0.591
2015 Jiang Y, Zhong X, Shi W, Peng Q, Geng H, Zhao Y, Shuai Z. Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors. Nanoscale Horizons. 1: 53-59. PMID 32260602 DOI: 10.1039/c5nh00054h  0.573
2015 Li R, Zhang X, Dong H, Li Q, Shuai Z, Hu W. Gibbs-Curie-Wulff Theorem in Organic Materials: A Case Study on the Relationship between Surface Energy and Crystal Growth. Advanced Materials (Deerfield Beach, Fla.). PMID 26678680 DOI: 10.1002/Adma.201504370  0.501
2015 Shi W, Zhao T, Xi J, Wang D, Shuai Z. Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties. Journal of the American Chemical Society. PMID 26406937 DOI: 10.1021/Jacs.5B06584  0.583
2015 Liu J, Dong H, Wang Z, Ji D, Cheng C, Geng H, Zhang H, Zhen Y, Jiang L, Fu H, Bo Z, Chen W, Shuai Z, Hu W. Thin film field-effect transistors of 2,6-diphenyl anthracene (DPA). Chemical Communications (Cambridge, England). PMID 26107104 DOI: 10.1039/C4Cc10348C  0.524
2015 Shuai Z, Peng Q, Xie Y, Zhang T, Li Z, Yi Y. Influences of extent of conjugation on the aggregation-induced emission quantum efficiency in silole derivatives - A computational study. Chemistry, An Asian Journal. PMID 26083577 DOI: 10.1002/Asia.201500303  0.559
2015 Geng H, Zheng X, Shuai Z, Zhu L, Yi Y. Understanding the charge transport and polarities in organic donor-acceptor mixed-stack crystals: molecular insights from the super-exchange couplings. Advanced Materials (Deerfield Beach, Fla.). 27: 1443-9. PMID 25639615 DOI: 10.1002/adma.201404412  0.731
2015 Jiang Y, Peng Q, Geng H, Ma H, Shuai Z. Negative isotope effect for charge transport in acenes and derivatives--a theoretical conclusion. Physical Chemistry Chemical Physics : Pccp. 17: 3273-80. PMID 25521587 DOI: 10.1039/C4Cp04826A  0.558
2015 Fan D, Yi Y, Li Z, Liu W, Peng Q, Shuai Z. Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer. The Journal of Physical Chemistry. A. 119: 5233-40. PMID 25402947 DOI: 10.1021/Jp5099409  0.563
2014 Jiang Y, Geng H, Shi W, Peng Q, Zheng X, Shuai Z. Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors. The Journal of Physical Chemistry Letters. 5: 2267-73. PMID 26279545 DOI: 10.1021/Jz500825Q  0.729
2014 Xi J, Zhao T, Wang D, Shuai Z. Tunable Electronic Properties of Two-Dimensional Transition Metal Dichalcogenide Alloys: A First-Principles Prediction Journal of Physical Chemistry Letters. 5: 285-291. PMID 26270701 DOI: 10.1021/Jz402375S  0.552
2014 Xi J, Wang D, Yi Y, Shuai Z. Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach. The Journal of Chemical Physics. 141: 034704. PMID 25053331 DOI: 10.1063/1.4887538  0.59
2014 Zhang T, Jiang Y, Niu Y, Wang D, Peng Q, Shuai Z. Aggregation effects on the optical emission of 1,1,2,3,4,5-hexaphenylsilole (HPS): a QM/MM study. The Journal of Physical Chemistry. A. 118: 9094-104. PMID 24921662 DOI: 10.1021/Jp5021017  0.598
2014 Shuai Z, Wang D, Peng Q, Geng H. Computational evaluation of optoelectronic properties for organic/carbon materials. Accounts of Chemical Research. 47: 3301-9. PMID 24702037 DOI: 10.1021/Ar400306K  0.619
2014 Qin Y, Zhang J, Zheng X, Geng H, Zhao G, Xu W, Hu W, Shuai Z, Zhu D. Charge-transfer complex crystal based on extended-π-conjugated acceptor and sulfur-bridged annulene: charge-transfer interaction and remarkable high ambipolar transport characteristics. Advanced Materials (Deerfield Beach, Fla.). 26: 4093-9. PMID 24664869 DOI: 10.1002/Adma.201400056  0.727
2014 Zhang T, Ma Z, Wang L, Xi J, Shuai Z. Interface electronic structures of reversible double-docking self-assembled monolayers on an Au(111) surface. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20130018. PMID 24615153 DOI: 10.1098/rsta.2013.0018  0.488
2014 Wu Q, Zhang T, Peng Q, Wang D, Shuai Z. Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study. Physical Chemistry Chemical Physics : Pccp. 16: 5545-52. PMID 24509542 DOI: 10.1039/C3Cp54910K  0.606
2014 Shuai Z, Geng H, Xu W, Liao Y, André JM. From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation. Chemical Society Reviews. 43: 2662-79. PMID 24394992 DOI: 10.1039/C3Cs60319A  0.687
2013 Peng Q, Niu Y, Shi Q, Gao X, Shuai Z. Correlation Function Formalism for Triplet Excited State Decay: Combined Spin-Orbit and Nonadiabatic Couplings. Journal of Chemical Theory and Computation. 9: 1132-43. PMID 26588756 DOI: 10.1021/Ct300798T  0.549
2013 Chen J, Xi J, Wang D, Shuai Z. Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction. Journal of Physical Chemistry Letters. 4: 1443-1448. PMID 26282296 DOI: 10.1021/Jz4005587  0.535
2013 Liu K, Zheng X, Samuel AZ, Ramkumar SG, Ghosh S, Tan X, Wang D, Shuai Z, Ramakrishnan S, Liu D, Zhang X. Stretching single polymer chains of donor-acceptor foldamers: toward the quantitative study on the extent of folding. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 14438-43. PMID 24168699 DOI: 10.1021/La403709U  0.717
2013 Chen Y, Xi J, Dumcenco DO, Liu Z, Suenaga K, Wang D, Shuai Z, Huang YS, Xie L. Tunable band gap photoluminescence from atomically thin transition-metal dichalcogenide alloys. Acs Nano. 7: 4610-6. PMID 23600688 DOI: 10.1021/Nn401420H  0.545
2013 Zheng X, Shuai Z, Wang D. Anion-binding properties of π-electron deficient cavities in bis(tetraoxacalix[2]arene[2]triazine): a theoretical study. The Journal of Physical Chemistry. A. 117: 3844-51. PMID 23577704 DOI: 10.1021/Jp3113478  0.73
2013 Zheng X, Wang D, Shuai Z. Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly. Nanoscale. 5: 3681-9. PMID 23487154 DOI: 10.1039/C3Nr33619K  0.702
2013 Zhang J, Tan J, Ma Z, Xu W, Zhao G, Geng H, Di C, Hu W, Shuai Z, Singh K, Zhu D. Fullerene/sulfur-bridged annulene cocrystals: two-dimensional segregated heterojunctions with ambipolar transport properties and photoresponsivity. Journal of the American Chemical Society. 135: 558-61. PMID 23273241 DOI: 10.1021/Ja310098K  0.559
2012 Chen J, Wang D, Shuai Z. First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation Journal of Chemical Theory and Computation. 8: 3338-3347. PMID 26605740 DOI: 10.1021/Ct3004436  0.589
2012 Ye C, Peng Q, Li M, Luo J, Tang Z, Pei J, Chen J, Shuai Z, Jiang L, Song Y. Multilevel conductance switching of memory device through photoelectric effect. Journal of the American Chemical Society. 134: 20053-9. PMID 23157302 DOI: 10.1021/Ja305354Y  0.546
2012 Wang D, Shi W, Chen J, Xi J, Shuai Z. Modeling thermoelectric transport in organic materials. Physical Chemistry Chemical Physics. 14: 16505-16520. PMID 23086525 DOI: 10.1039/C2Cp42710A  0.576
2012 Yu Y, Shi Q, Li Y, Liu T, Zhang L, Shuai Z, Li Y. Solid supramolecular architecture of a perylene diimide derivative for fluorescent enhancement. Chemistry, An Asian Journal. 7: 2904-11. PMID 23038059 DOI: 10.1002/asia.201200659  0.494
2012 Chu WJ, Chen J, Chen CF, Yang Y, Shuai Z. Amidourea-based hydrogen-bonded heteroduplexes: structure and assembling selectivity. The Journal of Organic Chemistry. 77: 7815-22. PMID 22924633 DOI: 10.1021/jo301434a  0.481
2012 Xi J, Long M, Tang L, Wang D, Shuai Z. First-principles prediction of charge mobility in carbon and organic nanomaterials. Nanoscale. 4: 4348-69. PMID 22695470 DOI: 10.1039/C2Nr30585B  0.599
2012 Geng H, Peng Q, Wang L, Li H, Liao Y, Ma Z, Shuai Z. Toward quantitative prediction of charge mobility in organic semiconductors: tunneling enabled hopping model. Advanced Materials (Deerfield Beach, Fla.). 24: 3568-72. PMID 22684746 DOI: 10.1002/Adma.201104454  0.549
2012 Wu Q, Deng C, Peng Q, Niu Y, Shuai Z. Quantum chemical insights into the aggregation induced emission phenomena: a QM/MM study for pyrazine derivatives. Journal of Computational Chemistry. 33: 1862-9. PMID 22622704 DOI: 10.1002/Jcc.23019  0.569
2012 Zhang J, Geng H, Virk TS, Zhao Y, Tan J, Di CA, Xu W, Singh K, Hu W, Shuai Z, Liu Y, Zhu D. Sulfur-bridged annulene-TCNQ co-crystal: a self-assembled ''molecular level heterojunction'' with air stable ambipolar charge transport behavior. Advanced Materials (Deerfield Beach, Fla.). 24: 2603-7. PMID 22499500 DOI: 10.1002/Adma.201200578  0.521
2012 Gao X, Peng Q, Niu Y, Wang D, Shuai Z. Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 14: 14207-16. PMID 22491526 DOI: 10.1039/C2Cp40347A  0.598
2012 Wu Q, Peng Q, Niu Y, Gao X, Shuai Z. Theoretical insights into the aggregation-induced emission by hydrogen bonding: a QM/MM study. The Journal of Physical Chemistry. A. 116: 3881-8. PMID 22455476 DOI: 10.1021/Jp3002367  0.567
2012 Zheng X, Wang D, Shuai Z, Zhang X. Molecular dynamics simulations of the supramolecular assembly between an azobenzene-containing surfactant and α-cyclodextrin: role of photoisomerization. The Journal of Physical Chemistry. B. 116: 823-32. PMID 22136486 DOI: 10.1021/Jp2073107  0.69
2011 Geng H, Niu Y, Peng Q, Shuai Z, Coropceanu V, Brédas JL. Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors. The Journal of Chemical Physics. 135: 104703. PMID 21932914 DOI: 10.1063/1.3632105  0.676
2011 Lin CK, Niu Y, Zhu C, Shuai Z, Lin SH. The role of the nπ* 1A(u) state in the photoabsorption and relaxation of pyrazine. Chemistry, An Asian Journal. 6: 2977-85. PMID 21922672 DOI: 10.1002/asia.201100472  0.526
2011 Deng C, Niu Y, Peng Q, Qin A, Shuai Z, Tang BZ. Theoretical study of radiative and non-radiative decay processes in pyrazine derivatives. Journal of Chemical Physics. 135: 14304. PMID 21744899 DOI: 10.1063/1.3606579  0.564
2011 Chen Q, Meng L, Li Q, Wang D, Guo W, Shuai Z, Jiang L. Water transport and purification in nanochannels controlled by asymmetric wettability. Small. 7: 2225-2231. PMID 21608126 DOI: 10.1002/Smll.201100287  0.523
2011 Nan G, Shi Q, Shuai Z, Li Z. Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation. Physical Chemistry Chemical Physics : Pccp. 13: 9736-46. PMID 21503350 DOI: 10.1039/C1Cp00001B  0.604
2011 Ma Z, Rissner F, Wang L, Heimel G, Li Q, Shuai Z, Zojer E. Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning. Physical Chemistry Chemical Physics : Pccp. 13: 9747-60. PMID 21503307 DOI: 10.1039/c0cp02168g  0.567
2011 Meng L, Wang D, Li Q, Yi Y, Brédas JL, Shuai Z. An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices. The Journal of Chemical Physics. 134: 124102. PMID 21456640 DOI: 10.1063/1.3569130  0.684
2011 Long M, Tang L, Wang D, Li Y, Shuai Z. Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions. Acs Nano. 5: 2593-600. PMID 21443198 DOI: 10.1021/Nn102472S  0.592
2011 Peng Q, Niu Y, Wang Z, Jiang Y, Li Y, Liu Y, Shuai Z. Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes. The Journal of Chemical Physics. 134: 074510. PMID 21341862 DOI: 10.1063/1.3549143  0.548
2011 Shuai Z, Wang L, Li Q. Evaluation of charge mobility in organic materials: from localized to delocalized descriptions at a first-principles level. Advanced Materials (Deerfield Beach, Fla.). 23: 1145-53. PMID 21181768 DOI: 10.1002/adma.201003503  0.558
2011 Jiang W, Zhou Y, Geng H, Jiang S, Yan S, Hu W, Wang Z, Shuai Z, Pei J. Solution-processed, high-performance nanoribbon transistors based on dithioperylene. Journal of the American Chemical Society. 133: 1-3. PMID 21142155 DOI: 10.1021/Ja107599R  0.521
2010 Niu Y, Peng Q, Deng C, Gao X, Shuai Z. Theory of excited state decays and optical spectra: application to polyatomic molecules. Journal of Physical Chemistry A. 114: 7817-7831. PMID 20666533 DOI: 10.1021/Jp101568F  0.547
2010 Shen Q, Wang L, Liu S, Cao Y, Gan L, Guo X, Steigerwald ML, Shuai Z, Liu Z, Nuckolls C. Photoactive gate dielectrics. Advanced Materials (Deerfield Beach, Fla.). 22: 3282-7. PMID 20552604 DOI: 10.1002/Adma.201000471  0.47
2010 Ye S, Liu Y, Chen J, Lu K, Wu W, Du C, Liu Y, Wu T, Shuai Z, Yu G. Solution-processed solid solution of a novel carbazole derivative for high-performance blue phosphorescent organic light-emitting diodes. Advanced Materials (Deerfield Beach, Fla.). 22: 4167-71. PMID 20540106 DOI: 10.1002/Adma.201001392  0.535
2010 Wang L, Rangger GM, Ma Z, Li Q, Shuai Z, Zojer E, Heimel G. Is there a Au-S bond dipole in self-assembled monolayers on gold? Physical Chemistry Chemical Physics : Pccp. 12: 4287-90. PMID 20407696 DOI: 10.1039/b924306m  0.539
2010 Wei Z, Hong W, Geng H, Wang C, Liu Y, Li R, Xu W, Shuai Z, Hu W, Wang Q, Zhu D. Organic single crystal field-effect transistors based on 6H-pyrrolo[3,2-b:4,5-b ]bis[1,4]benzothiazine and its derivatives. Advanced Materials (Deerfield Beach, Fla.). 22: 2458-62. PMID 20376857 DOI: 10.1002/Adma.201000088  0.485
2010 Wang L, Li Q, Shuai Z, Chen L, Shi Q. Multiscale study of charge mobility of organic semiconductor with dynamic disorders. Physical Chemistry Chemical Physics : Pccp. 12: 3309-14. PMID 20237724 DOI: 10.1039/B913183C  0.566
2010 Wang D, Tang L, Long M, Shuai Z. First-principles investigation of organic semiconductors for thermoelectric applications. The Journal of Chemical Physics. 131: 224704. PMID 20001073 DOI: 10.1063/1.3270161  0.599
2010 Meng L, Shang Y, Li Q, Li Y, Zhan X, Shuai Z, Kimber RG, Walker AB. Dynamic Monte Carlo simulation for highly efficient polymer blend photovoltaics. The Journal of Physical Chemistry. B. 114: 36-41. PMID 20000370 DOI: 10.1021/Jp907167U  0.539
2010 Long MQ, Tang L, Wang D, Wang L, Shuai Z. Theoretical predictions of size-dependent carrier mobility and polarity in graphene. Journal of the American Chemical Society. 131: 17728-9. PMID 19924857 DOI: 10.1021/ja907528a  0.553
2009 Wang H, Wen Y, Yang X, Wang Y, Zhou W, Zhang S, Zhan X, Liu Y, Shuai Z, Zhu D. Fused-ring pyrazine derivatives for n-type field-effect transistors. Acs Applied Materials & Interfaces. 1: 1122-9. PMID 20355900 DOI: 10.1021/Am900093P  0.553
2009 Wang L, Nan G, Yang X, Peng Q, Li Q, Shuai Z. Computational methods for design of organic materials with high charge mobility. Chemical Society Reviews. 39: 423-34. PMID 20111768 DOI: 10.1039/b816406c  0.575
2009 Du C, Chen J, Guo Y, Lu K, Ye S, Zheng J, Liu Y, Shuai Z, Yu G. Dicyanovinyl heterotetracenes: synthesis, solid-state structures, and photophysical properties. The Journal of Organic Chemistry. 74: 7322-7. PMID 19711948 DOI: 10.1021/Jo901381F  0.564
2009 Du C, Ye S, Chen J, Guo Y, Liu Y, Lu K, Liu Y, Qi T, Gao X, Shuai Z, Yu G. Asymmetrical fluorene[2,3-b]benzo[d]thiophene derivatives: synthesis, solid-state structures, and application in solution-processable organic light-emitting diodes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 8275-82. PMID 19609993 DOI: 10.1002/Chem.200900860  0.558
2009 Nan G, Shi Q, Shuai Z. Nonperturbative time-convolutionless quantum master equation from the path integral approach. The Journal of Chemical Physics. 130: 134106. PMID 19355716 DOI: 10.1063/1.3108521  0.511
2009 Yang C, Du J, Peng Q, Qiao R, Chen W, Xu C, Shuai Z, Gao M. Polyaniline/Fe3O4 nanoparticle composite: synthesis and reaction mechanism. The Journal of Physical Chemistry. B. 113: 5052-8. PMID 19301889 DOI: 10.1021/Jp811125K  0.486
2009 Nan G, Wang L, Yang X, Shuai Z, Zhao Y. Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes Journal of Chemical Physics. 130: 24704-24704. PMID 19154047 DOI: 10.1063/1.3055519  0.531
2009 Tao Y, Wang Q, Shang Y, Yang C, Ao L, Qin J, Ma D, Shuai Z. Multifunctional bipolar triphenylamine/oxadiazole derivatives: highly efficient blue fluorescence, red phosphorescence host and two-color based white OLEDs. Chemical Communications (Cambridge, England). 77-9. PMID 19082004 DOI: 10.1039/B816264F  0.508
2008 Meng L, Li Q, Shuai Z. Effects of size constraint on water filling process in nanotube. The Journal of Chemical Physics. 128: 134703. PMID 18397090 DOI: 10.1063/1.2883655  0.492
2008 Li Q, Yi Y, Shuai Z. Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules. Journal of Computational Chemistry. 29: 1650-5. PMID 18307168 DOI: 10.1002/jcc.20934  0.533
2007 Yang X, Li Q, Shuai Z. Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems. Nanotechnology. 18: 424029. PMID 21730461 DOI: 10.1088/0957-4484/18/42/424029  0.584
2007 Schmidt K, Brovelli S, Coropceanu V, Beljonne D, Cornil J, Bazzini C, Caronna T, Tubino R, Meinardi F, Shuai Z, Brédas JL. Intersystem crossing processes in nonplanar aromatic heterocyclic molecules. The Journal of Physical Chemistry. A. 111: 10490-9. PMID 17910425 DOI: 10.1021/Jp075248Q  0.763
2007 Gao X, Qiu W, Yang X, Liu Y, Wang Y, Zhang H, Qi T, Liu Y, Lu K, Du C, Shuai Z, Yu G, Zhu D. First synthesis of 2,3,6,7-tetrabromonaphthalene diimide. Organic Letters. 9: 3917-20. PMID 17824615 DOI: 10.1021/Ol701539Z  0.472
2007 Yi Y, Li Q, Zhu L, Shuai Z. Effects of donor/acceptor strengths on the multiphoton absorption: an EOM-CCSD correction vector study. The Journal of Physical Chemistry. A. 111: 9291-8. PMID 17676827 DOI: 10.1021/jp073137l  0.563
2007 Zhu L, Yi Y, Shuai Z, Schmidt K, Zojer E. Structure to property relationships for multiphoton absorption in covalently linked porphyrin dimers: a correction vector INDO/MRDCI study. The Journal of Physical Chemistry. A. 111: 8509-18. PMID 17676826 DOI: 10.1021/jp072670y  0.559
2007 Peng Q, Yi Y, Shuai Z, Shao J. Toward quantitative prediction of molecular fluorescence quantum efficiency: role of duschinsky rotation. Journal of the American Chemical Society. 129: 9333-9. PMID 17622142 DOI: 10.1021/Ja067946E  0.588
2007 Wen G, Zhang D, Huang Y, Zhao R, Zhu L, Shuai Z, Zhu D. New heterocyclic tetrathiafulvalene compounds with an azobenzene moiety: photomodulation of the electron-donating ability of the tetrathiafulvalene moiety. The Journal of Organic Chemistry. 72: 6247-50. PMID 17616147 DOI: 10.1021/Jo070651E  0.498
2007 He X, Li Q, Li Y, Wang N, Song Y, Liu X, Yuan M, Xu W, Liu H, Wang S, Shuai Z, Zhu D. Spontaneously aggregated chiral nanostructures from achiral tripod-terpyridine. The Journal of Physical Chemistry. B. 111: 8063-8. PMID 17585797 DOI: 10.1021/Jp071706J  0.495
2007 Yang Y, Yang Z, Yi Y, Xiang J, Chen C, Wan L, Shuai Z. Helical molecular duplex strands: multiple hydrogen-bond-mediated assembly of self-complementary oligomeric hydrazide derivatives. Journal of Organic Chemistry. 72: 4936-4946. PMID 17530806 DOI: 10.1021/Jo070525A  0.494
2007 Wang C, Zhu L, Xiang J, Yu Y, Zhang D, Shuai Z, Zhu D. Chiral molecular switches based on binaphthalene molecules with anthracene moieties: CD signal due to interchromophoric exciton coupling and modulation of the CD spectrum. The Journal of Organic Chemistry. 72: 4306-12. PMID 17497922 DOI: 10.1021/jo070044r  0.491
2007 Wu H, Zhang D, Su L, Ohkubo K, Zhang C, Yin S, Mao L, Shuai Z, Fukuzumi S, Zhu D. Intramolecular electron transfer within the substituted tetrathiafulvalene-quinone dyads: facilitated by metal ion and photomodulation in the presence of spiropyran. Journal of the American Chemical Society. 129: 6839-46. PMID 17488011 DOI: 10.1021/Ja0702824  0.527
2007 Peng Q, Yi Y, Shuai Z, Shao J. Excited state radiationless decay process with Duschinsky rotation effect: formalism and implementation. The Journal of Chemical Physics. 126: 114302. PMID 17381201 DOI: 10.1063/1.2710274  0.547
2007 Zheng S, Beverina L, Barlow S, Zojer E, Fu J, Padilha LA, Fink C, Kwon O, Yi Y, Shuai Z, Van Stryland EW, Hagan DJ, Brédas JL, Marder SR. High two-photon cross-sections in bis(diarylaminostyryl) chromophores with electron-rich heterocycle and bis(heterocycle)vinylene bridges. Chemical Communications (Cambridge, England). 1372-4. PMID 17377686 DOI: 10.1039/B618265H  0.643
2007 Coe BJ, Samoc M, Samoc A, Zhu L, Yi Y, Shuai Z. Two-photon absorption properties of iron(II) and ruthenium(II) trischelate complexes of 2,2':4,4' ':4',4' ''-quaterpyridinium ligands. The Journal of Physical Chemistry. A. 111: 472-8. PMID 17228896 DOI: 10.1021/Jp0656072  0.545
2007 Chen L, Zhu L, Shuai Z. Singlet-triplet splittings and their relevance to the spin-dependent exciton formation in light-emitting polymers: an EOM/CCSD study. The Journal of Physical Chemistry. A. 110: 13349-54. PMID 17165858 DOI: 10.1021/jp0652998  0.557
2007 Yi Y, Zhu L, Shuai Z. The correction vector method for three-photon absorption: the effects of pi conjugation in extended rylenebis(dicarboximide)s. The Journal of Chemical Physics. 125: 164505. PMID 17092103 DOI: 10.1063/1.2355676  0.558
2007 Yin S, Yi Y, Li Q, Yu G, Liu Y, Shuai Z. Balanced carrier transports of electrons and holes in silole-based compounds--a theoretical study. The Journal of Physical Chemistry. A. 110: 7138-43. PMID 16737264 DOI: 10.1021/JP057291O  0.593
2007 Yang Y, Geng H, Yin S, Shuai Z, Peng J. First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum. The Journal of Physical Chemistry. B. 110: 3180-4. PMID 16494326 DOI: 10.1021/jp0540252  0.547
2006 Song Y, Di C, Yang X, Li S, Xu W, Liu Y, Yang L, Shuai Z, Zhang D, Zhu D. A cyclic triphenylamine dimer for organic field-effect transistors with high performance. Journal of the American Chemical Society. 128: 15940-1. PMID 17165699 DOI: 10.1021/Ja064726S  0.525
2006 Chung SJ, Zheng S, Odani T, Beverina L, Fu J, Padilha LA, Biesso A, Hales JM, Zhan X, Schmidt K, Ye A, Zojer E, Barlow S, Hagan DJ, Van Stryland EW, ... ... Shuai Z, et al. Extended squaraine dyes with large two-photon absorption cross-sections. Journal of the American Chemical Society. 128: 14444-5. PMID 17090012 DOI: 10.1021/Ja065556M  0.655
2006 Zhu L, Yi Y, Shuai Z, Brédas JL, Beljonne D, Zojer E. Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores. The Journal of Chemical Physics. 125: 44101. PMID 16942128 DOI: 10.1063/1.2216699  0.709
2006 Zhou Y, Zhang D, Zhu L, Shuai Z, Zhu D. Binaphthalene molecules with tetrathiafulvalene units: CD spectrum modulation and new chiral molecular switches by reversible oxidation and reduction of tetrathiafulvalene units. Journal of Organic Chemistry. 71: 2123-2130. PMID 16497001 DOI: 10.1021/Jo052579V  0.498
2006 Tian Z, Chen Y, Yang W, Yao J, Zhu L, Shuai Z. Low-dimensional aggregates from stilbazolium-like dyes. Angewandte Chemie (International Ed. in English). 43: 4060-3. PMID 15300695 DOI: 10.1002/anie.200454131  0.494
2005 Geng H, Yin S, Chen KQ, Shuai Z. Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance. The Journal of Physical Chemistry. B. 109: 12304-8. PMID 16852518 DOI: 10.1021/jp050650v  0.553
2005 Mi B, Dong Y, Li Z, Lam JW, Häussler M, Sung HH, Kwok HS, Dong Y, Williams ID, Liu Y, Luo Y, Shuai Z, Zhu D, Tang BZ. Making silole photovoltaically active by attaching carbazolyl donor groups to the silolyl acceptor core. Chemical Communications (Cambridge, England). 3583-5. PMID 16010331 DOI: 10.1039/B505683G  0.475
2005 Yu G, Yin S, Liu Y, Chen J, Xu X, Sun X, Ma D, Zhan X, Peng Q, Shuai Z, Tang B, Zhu D, Fang W, Luo Y. Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles. Journal of the American Chemical Society. 127: 6335-46. PMID 15853340 DOI: 10.1021/Ja044628B  0.8
2005 Zhang G, Zhang D, Yin S, Yang X, Shuai Z, Zhu D. 1,3-Dithiole-2-thione derivatives featuring an anthracene unit: new selective chemodosimeters for Hg(II) ion Chemical Communications. 2161-3. PMID 15846433 DOI: 10.1039/B417952H  0.452
2005 Xiao D, Yang W, Yao J, Xi L, Yang X, Shuai Z. Size-dependent exciton chirality in (R)-(+)-1,1'-bi-2-naphthol dimethyl ether nanoparticles. Journal of the American Chemical Society. 126: 15439-44. PMID 15563171 DOI: 10.1021/ja047309t  0.512
2004 Zhu L, Yang X, Yi Y, Xuan P, Shuai Z, Chen D, Zojer E, Brédas JL, Beljonne D. Three-photon absorption in anthracene-porphyrin-anthracene triads: a quantum-chemical study. The Journal of Chemical Physics. 121: 11060-7. PMID 15634057 DOI: 10.1063/1.1813437  0.731
2004 Wang H, Liu Z, Liu C, Zhang D, Lü Z, Geng H, Shuai Z, Zhu D. Coordination complexes of 2-(4-quinolyl)nitronyl nitroxide with M(hfac)(2) [M = Mn(II), Co(II), and Cu(II)]: syntheses, crystal structures, and magnetic characterization. Inorganic Chemistry. 43: 4091-4098. PMID 15206892 DOI: 10.1021/Ic049946Q  0.47
2004 Zhao W, Ma W, Chen C, Zhao J, Shuai Z. Efficient degradation of toxic organic pollutants with Ni2O3/TiO(2-x)Bx under visible irradiation. Journal of the American Chemical Society. 126: 4782-3. PMID 15080674 DOI: 10.1021/ja0396753  0.502
2004 Wang H, Zhang D, Guo X, Zhu L, Shuai Z, Zhu D. Tuning the fluorescence of 1-imino nitroxide pyrene with two chemical inputs: mimicking the performance of an “AND” gate Chemical Communications. 670-1. PMID 15010773 DOI: 10.1039/B312360J  0.478
2003 Yu G, Yin S, Liu Y, Shuai Z, Zhu D. Structures, electronic states, and electroluminescent properties of a zinc(II) 2-(2-hydroxyphenyl)benzothiazolate complex. Journal of the American Chemical Society. 125: 14816-24. PMID 14640657 DOI: 10.1021/Ja0371505  0.564
2003 Xiao D, Xi L, Yang W, Fu H, Shuai Z, Fang Y, Yao J. Size-tunable emission from 1,3-diphenyl-5-(2-anthryl)-2-pyrazoline nanoparticles. Journal of the American Chemical Society. 125: 6740-5. PMID 12769584 DOI: 10.1021/ja028674s  0.517
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