PUBLICATIONS – Zhou Lin Group in Quantum Chemistry

* Corresponding author.

** First or co-first author.

Lin Group members in bold

Independent Works

[2026]

Ao Yu**, Hongshan Bi**, Fnu Joshua, Mason Lyons, Abhijith Rangavajjula, Bijay Dhungana, Hyoju Park, Yuanfan Cui, Vaishnavii Subbiah Ponnusamy, Sachin Kumar, Shengwen Liu, Qipeng Zhang, Yingge Du, Lei Zhai, Sudipta Seal, Jinghua Guo, Zhenxing Feng, Zhou Lin* and Yang Yang*. “Active Site Design Enables Industrial Scale H2O2 Electrosynthesis with Metal-Free Catalysts.” In press with Nature Communications, 2026. [https ://doi.org/10.1038/s41467-026-70983-2]

[2025]

Zhou Lin*,**, Luyi Zou, Hong-Zhou Ye, Qiang Gao, Tengfei He, Jun Yi, and Yuannan Chen. “Quantum-Chemical Insight into Electronic Excitation.” Chapter 8, Organic Electroluminescence: From Molecular Structure to Device Performance, Eds. Qisheng Zhang and Le Zhang, John Wiley & Sons, Ltd, 2025. [https://doi.org/10.1002/9781119694144.ch08]

Shuo Liu**, Chaochao Dun*, Lin Xiong, Shaon Das, Sanjit Ghose, Dominik Wierzbicki, Kaiwen Chen, Zhengxi Xuan, Kun Wang, Feipeng Yang, Baishakhi Mazumder, Xinyi Wang, Wei Chen, Zhou Lin, Jeffrey J Urban*, Mark T Swihart*. “Entropy-Driven Structural Evolution in Ceramic Oxides” Journal of the American Chemical Society, 147(31):27685-27697, 2025. [https://doi.org/10.1021/jacs.5c06254]

Ethan J. French**, Xianqi Deng, Siqi Chen, Cheng-Wei Ju, Xi Cheng, Lijun Zhang, Xiao Liu, Hui Guan*, and Zhou Lin*. “Revolutionizing Spectroscopic Analysis Using Sequence-to-Sequence Models I: From Infrared Spectra to Molecular Structures.” Under revision with Journal of the American Chemical Society, ChemRxiv: 2025-n4q84 [https://doi.org/10.26434/chemrxiv-2025-n4q84]

Huihui Yang**, Xianglong Wang**, Siqi Chen**, Shutang Li, Baohu Li, Yanrui Fan, Haoze He, Zhou Lin*, and Jinfei Yang*. “Visible‐Light‐Driven E‐selective Semihydrogenation and Its Application in the Treatment of Glioblastoma Multiforme.” European Journal of Organic Chemistry, 28(19):e2401370, 2025. [https://doi.org/10.1002/ejoc.202401370]

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.” Applied Surface Science 679:160981, 2025. [https://doi.org/10.1016/j.apsusc.2024.160981]

[2024]

Siqi Chen**, Zhiqiang Wang**, Xianqi Deng**, Yili Shen**, Cheng-Wei Ju, Jun Yi, Lin Xiong, Guo Ling, Dieaa Alhmoud, Hui Guan*, and Zhou Lin*. “Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces.” 38th Annual Conference on Neural Information Processing Systems AI for Accelerated Materials Discovery arXiv:2205.13038v1. [https://openreview.net/forum?id=ra3CxVuhUf][https://doi.org/10.48550/arXiv.2411.01578] (Selected Spotlight Talk)

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.” Angewandte Chemie International Edition 63(39):e202405868, 2024. [https://doi.org/10.1002/anie.202405868]

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.” The Journal of Physical Chemistry A 128(12):2457-2471, 2024. [https://doi.org/10.1021/acs.jpca.3c07437] (Selected Front Cover)

[2023]

N/A, on maternity leave

[2022]

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. [https://doi.org/10.1002/smll.202206052]

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.” Science Advances 8(11):eabo6849, 2022. [https://doi.org/10.1126/sciadv.abo6849]

Yili Shen**, Jiaxu Yan, Cheng-Wei Ju, Jun Yi, Zhou Lin*, and Hui Guan*. “Improving Subgraph Representation Learning via Multi-View Augmentation.” 37th International Conference on Machine Learning AI for Science Workshop arXiv:2205.13038v1. [https://openreview.net/forum?id=xRcmpuNBwCX] [https://slideslive.com/38986179]

[2021]

Cheng-Wei Ju**, Ethan J. French, Nadav Geva, Alexander W. Kohn, and Zhou Lin*. “Stacked Ensemble Machine Learning for Range-Separation Parameters.” The Journal of Physical Chemistry Letters 12(39):9516-9524, 2021. [https://doi.org/10.1021/acs.jpclett.1c02506]

[2016]

Tiecheng Zhou**, Joshua J. Goings**, and Zhou Lin*. “Viewpoints on the 2016 Theory and Applications of Computational Chemistry Conference.” The Journal of Physical Chemistry A 120(43):8485-8487, 2016. [htt ps://doi.org/10.1021/acs.jpca.6b10093]

Zhou Lin*^,**. “Group Theoretical Analysis of the H₃⁺ + H₂ ↔ H₅⁺ Reaction.” Journal of Molecular Spectroscopy 324(1):36-47, 2016. [https://doi.org/10.1016/j.jms.2016.04.007]

Postdoctoral, Graduate, and Undergraduate Works

[2022]

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 Letters 7(5): 1679–1686, 2022. [https://doi.org/10.1021/acsenergylett.2c00167]
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.” The Journal of Physical Chemistry Letters 13(11):2600-2606, 2022. [https://doi.org/10.1021/acs.jpclett .2c00289]

[2021]

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.” Proceedings of the National Academy of Sciences 118(47):e2108568118, 2021. [https://doi.org/10.1073/pnas.2108568118]
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.” Physical Chemistry Chemical Physics 23:9394-9406, 2021. [https://doi.org/10.1039/D0CP03821K]

[2020]

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.” The Journal of Physical Chemistry C 124(7):3925-3938, 2020. [https://doi.org/10.1021/acs.jpcc.9b08292]

[2019]

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.” The Journal of Physical Chemistry C 123(25):15394-15402, 2019. [https://doi.org/10.1021/acs.jpcc.9b01243]
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.” Journal of the American Chemical Society 141(10):4191-4193, 2019. [https://doi.org/10.1021/jacs.8b13201]
Zhou Lin** and Troy Van Voorhis*. “Triplet Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals.” Journal of Chemical Theory and Computation 15(2):1226-1241, 2019. [https://doi.org/10.1021/acs.jctc.8b00853]

[2018]

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.” Journal of the American Chemical Society 140(43):14413-14420, 2018. [https://d oi.org/10.1021/jacs.8b09119]
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.” Journal of the American Chemical Society 140(34):10881-10889, 2018. [https://doi.org/10.1021/jacs.8b06193]
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.” Advanced Functional Materials 28(32):1801466, 2018. [https://doi.org/10.1002/adfm.2018014 66]
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.” Journal of the American Chemical Society 140(20):6501-6508, 2018. [https://doi.org/10.1021/jacs.8b03777]
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.” Journal of Colloid and Interface Science 528(1):27-35, 2018. [https://doi.org/10.1016/j.jcis .2018.04.098]

[2015]

Zhou Lin** and Anne B. McCoy*. “Probing the Relationship between Large-Amplitude Motions in H₅⁺ and Proton Exchange between H₃⁺ and H₂.” The Journal of Physical Chemistry A 119(50):12109-12118, 2015. [https://doi.org/10.1021/acs.jpca.5b05774]
Melanie L. Marlett**, Zhou Lin, and Anne B. McCoy*. “Rotation/Torsion Coupling in H₅⁺, D₅⁺, H₄D⁺ and HD₄⁺ Using Diffusion Monte Carlo.” The Journal of Physical Chemistry A 119(35):9405-9413, 2015. [https://doi.org/10.1021/acs.jpca.5b 05773]
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.” Molecular Physics 113(13-14):1873-1883, 2015. [https://doi.or g/10.1080/00268976.2015.1020074] (Invited)

[2014]

Zhou Lin** and Anne B. McCoy*. “The Role of Large-Amplitude Motions in the Spectroscopy and Dynamics of H₅⁺.” The Journal of Chemical Physics 140(11):114305, 2014. [https://doi.org/10.1063/1.4868098]

[2013]

Zhou Lin** and Anne B. McCoy*. Investigation of the Structure and Spectroscopy of H₅⁺ Using Diffusion Monte Carlo. The Journal of Physical Chemistry A 117(46):11725-11736, 2013. [https://doi.org/10.1021/jp4014652]
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?” The Astrophysical Journal 765(2):80, 2013. [https://doi.org/10.1088/0004-637x/765/2/80]

[2012]

Zhou Lin** and Anne B. McCoy*. “Signatures of Large-Amplitude Vibrations in the Spectra of H₅⁺ and D₅⁺.” The Journal of Physical Chemistry Letters 3(24):3690-3696, 2012. [https://doi.org/10.1021/jz3017683]

[2010]

Jian-Qiu Sun**, Lu Gong, Jing Shen, Zhou Lin, and Quan-Xin Li*. “Sol-Gel Preparation of Porous C12A7·Cl^– Crystals.” Acta Physico-Chimica Sinica 26(3):795-798, 2010. [https://doi.org/10.3866/PKU.WHXB20100241]
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.” Materials Letters 64(11):1322-1324, 2010. [https://doi.org/10.1016/j.matlet.2010.03.023]