* Corresponding author.

** First or co-first author.

Independent Works

  • Hongshan Bi**, Qiushi Ma, Xuanling Liu, Lin Xiong, Jun Yi, Shen Ao, Zhengjun Zhang, Hong Lin*, and Zhou Lin*. Nickel-Doped Indium Oxide Ultrafine Nanoparticles for ppb-Level Nitrogen Dioxide Detection. Submitted to Appl. Surf. Sci. []
  • Ritam Das**, Ranit Dutta**, Jun Yi**, Jingyi Qiu, Jithu Krishna, Gideon Tzafriri, Zhou Lin*, and S. Thayumanavan*. Intramolecular Electrostatic Interactions Regulates Reactivity of Zwitter-ionic Functionalities in Amphiphilic Assemblies. Revision Submitted to Angew. Chem. Int. Ed.
  • Cheng-Wei Ju**, Yili Shen, Ethan J. French, Jun Yi, Hongshan Bi, Aaron Tian, and Zhou Lin*. Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals. J. Phys. Chem. A 128(12): 2457-2471, 2024. [] (Front Cover)
  • Sha-Sha Zhang**, Jun Yi**, Tai Cao, Jian-Ping Guan, Jia-Qiang Sun, Qin-Ying Zhao, Ya-Jun Qiu, Chen-Liang Ye, Yu Xiong, Ge Meng, Wei Chen, Zhou Lin*, and Jian Zhang*. Inserting Single-Atom Zn by Tannic Acid Confinement To Regulate the Selectivity of Pd Nanocatalysts for Hydrogenation Reactions. Small 19(10):2206052, 2022. []
  • Haiyan Mao**, Jing Tang**, Gregory S. Day, Yucan Peng, Haoze Wang, Xin Xiao, Yufei Yang, Yuanwen Jiang, Shuo Chen, David M. Halat, Alicia Lund, Xudong Lv, Wenbo Zhang, Chongqing Yang, Zhou Lin, Hong-Cai Zhou, Alexander Pines, Yi Cui*, and Jeffrey A. Reimer*. A Scalable Solid-State Nanoporous Network with Atomic-Level Interaction Design for Carbon Dioxide Capture. Sci. Adv. 8(11):eabo6849, 2022. []
  • Cheng-Wei Ju**, Ethan J. French, Nadav Geva, Alexander W. Kohn, and Zhou Lin*. Stacked Ensemble Machine Learning for Range-Separation Parameters. J. Phys. Chem. Lett. 12(39):9516-9524, 2021. []
  • Tiecheng Zhou**, Joshua J. Goings**, and Zhou Lin*. Viewpoints on the 2016 Theory and Applications of Computational Chemistry Conference. J. Phys. Chem. A 120(43):8485-8487, 2016. []

Postdoctoral, Graduate, and Undergraduate Works


  • Joseph A. Gauthier**, Zhou Lin, Martin Head-Gordon*, and Alexis T. Bell*. Pathways for the Formation of C2+ Products under Alkaline Conditions During the Electrochemical Reduction of CO2. ACS Energy Lett. 7(5): 1679–1686, 2022. []
  • Sándor Góbi**, Zhou Lin**, Cheng Zhu, Martin Head-Gordon*, and Ralf I. Kaiser*. Oxygen Isotope Exchange between Carbon Dioxide and Iron Oxides on Mars’ Surface. J. Phys. Chem. Lett. 13(11):2600-2606, 2022. []


  • Serena R. Alfarano**, Simone Pezzotti**, Christopher J. Stein, Zhou Lin, Federico Sebastiani, Sarah Funke, Claudius Hoberg, Inga Kolling, Chun Yu Ma, Katja Mauelshagen, Thorsten Ockelmann, Gerhard Schwaab, Li Fu, Jean-Blaise Brubach, Pascale Roy, Martin Head-Gordon*, Kristina Tschulik*, Marie-Pierre Gaigeot*, and Martina Havenith*. Stripping Away Ion Hydration Shells in Electronic Double Layer Formation: Water Networks Matter. Proc. Natl. Acad. Sci. U.S.A. 118(47):e2108568118, 2021. []
  • Christianna N. Lininger**, Joseph A. Gauthier, Wan-Lu Li, Elliot Rossomme, Valerie Vaissier Welborn, Zhou Lin, Teresa Head-Gordon*, Martin Head-Gordon*, and Alexis T. Bell*. Challenges for Density Functional Theory: Calculation of CO Adsorption on Electrocatalytically Relevant Metals. Phys. Chem. Chem. Phys. 23:9394-9406, 2021. []


  • Zhou Lin**, Alexander W. Kohn, and Troy Van Voorhis*. Toward Prediction of Nonradiative Decay Pathways in Organic Compounds II: Two Internal Conversion Channels in BODIPYs. J. Phys. Chem. C 124(7):3925-3938, 2020. []


  • Alexander W. Kohn**, Zhou Lin**, and Troy Van Voorhis*. Toward Prediction of Nonradiative Decay Pathways in Organic Compounds I: The Case of Naphthalene Quantum Yields. J. Phys. Chem. C 123(25):15394-15402, 2019. []
  • Ezra L. Clark**, Jonathan Wong**, Alejandro J. Garza, Zhou Lin, Martin Head-Gordon, Alexis T. Bell*. Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu. J. Am. Chem. Soc. 141(10):4191-4193, 2019. []
  • Zhou Lin** and Troy Van Voorhis*. Triplet Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals. J. Chem. Theor. Comp. 15(2):1226-1241, 2019. []


  • Yoonseob Kim**, Zhou Lin, Intak Jeon, Troy Van Voorhis, and Timothy M. Swager*. Polyaniline Nanofiber Electrodes for Reversible Capture and Release of Mercury(II) from Water. J. Am. Chem. Soc. 140(43):14413-14420, 2018. []
  • Pan Wang**, Sibo Lin, Zhou Lin, Martin D. Peeks, Troy Van Voorhis, and Timothy M. Swager*. A Semiconducting Conjugated Radical Polymer: Ambipolar Redox Activity and Faraday Effect. J. Am. Chem. Soc. 140(34):10881-10889, 2018. []
  • Yinying Ren**, Zhou Lin, Xianwen Mao, Wenda Tian, Troy Van Voorhis, and T. Alan Hatton*. Superhydrophobic, Surfactant-Doped, Conducting Polymers for Electrochemically Reversible Adsorption of Organic Contaminants. Adv. Funct. Mater. 28(32):1801466, 2018. []
  • Pan Wang**, Intak Jeon, Zhou Lin, Martin D. Peeks, Suchol Savagatrup, Steven E. Kooi, Troy Van Voorhis, and Timothy M. Swager*. Insights into Magneto-Optics of Helical Conjugated Polymers. J. Am. Chem. Soc. 140(20):6501-6508, 2018. []
  • Yunfei Zhang**, Lev Bromberg, Zhou Lin, Paul Brown, Troy Van Voorhis, and T. Alan Hatton*. Polydiacetylene Functionalized with Charged Termini for Device-Free Colorimetric Detection of Malathion. J. Colloid Interface Sci. 528(1):27-35, 2018. []


  • Zhou Lin** and Anne B. McCoy*. Probing the Relationship between Large-Amplitude Motions in H5+ and Proton Exchange between H3+ and H2. J. Phys. Chem. A 119(50):12109-12118, 2015. []
  • Melanie L. Marlett**, Zhou Lin, and Anne B. McCoy*. Rotation/Torsion Coupling in H5+, D5+, H4D+ and HD4+ Using Diffusion Monte Carlo. J. Phys. Chem. A 119(35):9405-9413, 2015. []
  • János Sarka**, Csaba Fábri, Tamás Szidarovszky, Attila G. Császár*, Zhou Lin, and Anne B. McCoy. Modeling Rotations, Vibrations, and Rovibrational Couplings in Astructural Molecules – A Case Study Based on the H5+ Molecular Ion. Mol. Phys. 113(13-14):1873-1883, 2015. [] (Invited)


  • Zhou Lin** and Anne B. McCoy*. The Role of Large-Amplitude Motions in the Spectroscopy and Dynamics of H5+. J. Chem. Phys. 140(11):114305, 2014. []


  • Zhou Lin** and Anne B. McCoy*. Investigation of the Structure and Spectroscopy of H5+ Using Diffusion Monte Carlo. J. Phys. Chem. A 117(46):11725-11736, 2013. []
  • Zhou Lin**, Dahbia Talbi, Evelyne Roueff, Eric Herbst*, Nadine Wehres, Callie A. Cole, Zhibo Yang, Theodore P. Snow, and Veronica M. Bierbaum. Can Interstellar Propene (CH3CHCH2) be Formed via Gas-Phase Reactions? Astrophys. J. 765(2):80, 2013. []


  • Zhou Lin** and Anne B. McCoy*. Signatures of Large-Amplitude Vibrations in the Spectra of H5+ and D5+. J. Phys. Chem. Lett. 3(24):3690-3696, 2012. []


  • Jian-Qiu Sun**, Lu Gong, Jing Shen, Zhou Lin, and Quan-Xin Li*. Sol-Gel Preparation of Porous C12A7·Cl Crystals. Acta Phys.-Chim. Sin. 26(3):795-798, 2010. []
  • Lu Gong**, Zhou Lin, Shen Ning, Jianqiu Sun, Jing Shen, Youshifumi Torimoto, and Quanxin Li*. Synthesis and Characteristics of the C12A7·O Nanoparticles by Citric Acid Sol-Gel Combustion Method. Mater. Lett. 64(11):1322-1324, 2010. []