PUBLICATIONS – Zhou Lin Group in Quantum Chemistry

* Corresponding author.

** First or co-first author.

Independent Works

[2024]

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, 2024. [https://doi.org/10.1016/j.apsusc.2024.160981]

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 2nd 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]