(*corresponding author; #co-first author)
  1. Rui Hou, Chu Li, Ding Pan*
    Raman and IR spectra of water under graphene nanoconfinement at ambient and extreme pressure-temperature conditions: a first-principles study
    Faraday Discuss. (2023)
  2. Qing Qu, Bin Liu, Wing Sum Lau, Ding Pan*, Iam Keong Sou*
    Highly active hydrogen evolution facilitated by topological surface states on a Pd/SnTe heterostructure
    Cell Rep. Phys. Sci. , 4, 101332 (2023)
  3. Wangqian Miao, Chu Li, Xu Han, Ding Pan, Xi Dai*
    Truncated atomic plane wave method for subband structure calculations of moiré systems
    Phys. Rev. B, 107, 125112 (2023)
  4. Nore Stolte, Rui Hou, Ding Pan*
    Nanoconfinement facilitates reactions of carbon dioxide in supercritical water
    Nat. Commun. 13, 5932 (2022)
  5. Xueping Qin, Shangqian Zhu, Yian Wang, Ding Pan, Minhua Shao*
    Full atomistic mechanism study of hydrogen evolution reaction on Pt surfaces at universal pHs: Ab initio simulations at electrochemical interfaces
    Electrochim. Acta, 425, 140709 (2022)
  6. Ting Kang, Zijing Jin, Xu Han, Yong Liu, Jiawen You, Hoilun Wong, Hongwei Liu, Jie Pan, Zhenjing Liu, Tsz Wing Tang, Kenan Zhang, Jun Wang, Junting Yu, Dong Li, Anlian Pan, Ding Pan, Jiannong Wang, Yuan Liu, Zhengtang Luo*
    Band Alignment Engineering by Twist Angle and Composition Modulation for Heterobilayer
    Small, 18, 2202229 (2022)
  7. Xinhui Zou, Han Yu, Zhenyu Qi, Bin Liu,Zengshan Xing, Christopher C. S. Chan, Philip C. Y. Chow, Ding Pan*, He Yan*, Kam Sing Wong*
    Slow Hole Transfer Kinetics Lead to High Blend Photoluminescence of Unfused A–D–A′–D–A-Type Acceptors with Unfavorable Highest Occupied Molecular Orbitals Offset
    Sol. RRL, 2200169 (2022)
  8. Xiangbin Cai, Zefei Wu, Xu Han, Yong Chen, Shuigang Xu, Jiangxiazi Lin, Tianyi Han, Pingge He, Xuemeng Feng, Liheng An, Run Shi, Jingwei Wang, Zhehan Ying, Yuan Cai, Mengyuan Hua, Junwei Liu, Ding Pan, Chun Cheng, Ning Wang*
    Bridging the gap between atomically thin semiconductors and metal leads
    Nat. Commun. 13, 1777 (2022)
  9. Yufei Yuan, Junting Yu, Huanhuan Chen, Ki-TaekBang, Ding Pan*, Yoonseob Kim*
    Thiol-functionalized Zr metal-organic frameworks for efficient removal of Fe3+ from water
    Cell. Rep. Phys. Sci. 3, 100783 (2022)
  10. Bin Liu, Dario Rocca, He Yan, Ding Pan*
    Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular Electronic Properties of Conjugated Polymers
    JACS Au 1, 2182 (2021)
  11. Qing Qu#, Bin Liu#, Hongtao Liu, Jing Liang, Jiannong Wang, Ding Pan*, Iam Keong Sou*
    Role of topological surface states and mirror symmetry in topological crystalline insulator SnTe as an efficient electrocatalyst
    Nanoscale 13 18160 (2021)
  12. Rui Hou, Ding Pan*
    Raman spectra of hydrocarbons under extreme conditions of pressure and temperature: a first-principles study
    J. Phys. D 55, 044003 (2021)
  13. Muhua Sun, Nore Stolte, Jianlin Wang, Jiake Wei, Pan Chen, Zhi Xu, Wenlong Wang*, Ding Pan*, Xuedong Bai*
    The Lightest 2D Nanomaterial: Freestanding Ultrathin Li Nanosheets by In Situ Nanoscale Electrochemistry
    Small 17, 2101641 (2021)
  14. Nore Stolte#, Junting Yu#, Zixin Chen, Dimitri A.Sverjensky, Ding Pan*
    Water-Gas Shift Reaction Produces Formate at Extreme Pressures and Temperatures in Deep Earth Fluids
    J. Phys. Chem. Lett. 12, 4292 (2021)
    (Featured by ACS Editors' choice)
  15. Junting Yu, Tianshou Zhao, Ding Pan*
    Tuning the Performance of Aqueous Organic Redox Flow Batteries via First-Principles Calculations
    J. Phys. Chem. Lett. 11, 10433 (2020)
  16. Rui Hou, Yuhui Quan, Ding Pan*
    Communication: Dielectric constant of supercritical water in a large pressure-temperature range
    J. Chem. Phys. 153, 101103 (2020)
    (Featured by JCP and highlighted by Scilight; Part of the JCP Special Topic on Machine Learning Meets Chemical Physics)
  17. Lin Zhuang, Qijun Ye, Ding Pan, Xin-Zheng Li*
    Discriminating High-Pressure Water Phases Using Rare-Event Determined Ionic Dynamical Properties
    Chin. Phys. Lett. 37, 043101 (2020)
  18. Qing Qu#, Bin Liu#, Jing Liang, Hui Li, Jiannong Wang, Ding Pan*, Iam Keong Sou*
    Expediting hydrogen evolution through topological surface states on Bi2Te3
    ACS Catal.10, 2656 (2020)
  19. Ding Pan*, Giulia Galli
    A first principles method to determine speciation of carbonates in supercritical water
    Nat. Commun. 11, 421 (2020)
  20. Nore Stolte, Ding Pan*
    Large Presence of Carbonic Acid in CO2-Rich Aqueous Fluids under Earth's Mantle Conditions
    J. Phys. Chem. Lett. 10, 5135 (2019)
  21. Yang Li#, Nore Stolte#, Baikui Li, Hui Li, Guanghui Cheng, Ding Pan, Jiannong Wang*
    Interface charge-transfer induced intralayer excited-state biexciton in graphene/WS2 van der Waals heterostructures
    Nanoscale 11, 13552 (2019)
  22. Xu Han#, Jiangxiazi Lin#, Junwei Liu, Ning Wang, Ding Pan*
    Effects of Hexagonal Boron Nitride Encapsulation on the Electronic Structure of Few-Layer MoS2
    J. Phys. Chem. C 123, 14797 (2019)
  23. Le Shi, Ao Xu, Ding Pan, Tianshou Zhao*
    Aqueous proton-selective conduction across two-dimensional graphyne
    Nat. Commun. 10, 1165 (2019)
  24. Jianquan Zhang, Fujin Bai, Yunke Li, Huawei Hu, Bin Liu, Xinhui Zou, Han Yu, Jiachen Huang, Ding Pan, Harald Ade, He Yan*
    Intramolecular π-stacked Perylene-Diimide Acceptors for Non-fullerene Organic Solar Cells
    J. Mater. Chem. A7, 8136 (2019)
  25. Jing Liu, Lik-Kuen Ma, Fu Kit Sheong, Lin Zhang, Huawei Hu, Jing-Xuan Zhang, Jianquan Zhang, Zhengke Li, Chao Ma, Xu Han, Ding Pan, Harald Ade, Wei Mac, and He Yan*
    Carboxylate substitution position influencing polymer properties and enabling non-fullerene organic solar cells with high open circuit voltage and low voltage loss
    J. Mat. Chem. A 6, 16868 (2018)
  26. Ding Pan*, Marco Govoni, and Giulia Galli
    Communication: Dielectric properties of condensed systems composed of fragments
    J. Chem. Phys. 149, 051101 (2018)
  27. Viktor Rozsa, Ding Pan, Federico Giberti, and Giulia Galli*
    Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions
    Proc. Natl. Acad. Sci. U. S. A. 115, 6952 (2018)
  28. Hui Li, Xu Han,Ding Pan, Xin Yan, Huan-Wen Wang, Changming Wu, Guanghui Cheng, Huachen Zhang, Shuo Yang, Bai kui Li, Hongtao He, and Jiannong Wang*
    Bandgap Engineering of InSe Single Crystals through S Substitution
    Cryst. Growth Des. 18, 2899 (2018)
  29. Hao Yan#, Fan Yang#, Ding Pan#, Yu Lin, J. Nathan Hohman, Diego Solis-Ibarra, Fei Hua Li, Jeremy E. P. Dahl, Robert M. K. Carlson, Boryslav A. Tkachenko, Andrey A. Fokin, Peter R. Schreiner, Giulia Galli, Wendy L. Mao, Zhi-Xun Shen & Nicholas A. Melosh*
    Sterically controlled mechanochemistry under hydrostatic pressure
    Nature 554, 505 (2018)
  30. Jianquan Zhang, Yunke Li, Jiachen Huang, Huawei Hu, Guangye Zhang, Tingxuan Ma, Philip C. Y. Chow, Harald Ade, Ding Pan and He Yan*
    Ring-Fusion of Perylene Diimide Acceptor Enabling Efficient Nonfullerene Organic Solar Cells with a Small Voltage Loss
    J. Am. Chem. Soc. 139, 16092 (2017)
  31. Ding Pan* and Giulia Galli
    The fate of carbon dioxide in water-rich fluids under extreme conditions
    Science Advances 2, e1601278 (2016)
  32. Eglantine Boulard#, Ding Pan#, Giulia Galli, Zhenxian Liu and Wendy L. Mao*
    Tetrahedrally coordinated carbonates in Earth’s lower mantle
    Nat. Commun. 6, 6311 (2015)
  33. Ding Pan*, Quan Wan and Giulia Galli
    The refractive index and electronic gap of water and ice increase with increasing pressure
    Nat. Commun. 5, 3919 (2014)
  34. Giulia Galli*, Ding Pan
    A closer look at supercritical water
    Proc. Natl. Acad. Sci. U. S. A. 110, 6250 (2013)
  35. Ding Pan*, Leonardo Spanu, Brandon Harrison, Dimitri A. Sverjensky and Giulia Galli
    Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth
    Proc. Natl. Acad. Sci. U. S. A. 110, 6646 (2013)
  36. Wu Mu-Hong, Li Xiao, Pan Ding, Liu Lei, Yang Xiao-Xia, Xu Zhi, Wang Wen-Long, Sui Yu, Bai Xue-Dong
    Synthesis ofnitrogen-doped single-walled carbon nanotubes and monitoring of doping by Raman spectroscopy
    Chin.Phys. B. 22, 086101 (2013)
  37. SUN ZhaoRu, Pan Ding, XU LiMei, WANG EnGe*
    Progress in the structural and physical properties of ice surface(in Chinese)
    Scientia Sinica Physica, Mechanica & Astronomica, 43, 1144 (2013)
  38. Zhaoru Sun, Ding Pan, Limei Xu* and Enge Wang*
    Role of proton ordering in adsorption preference of polar molecule on ice surface
    Proc. Natl. Acad. Sci. U. S. A. 109, 13177 (2012)
  39. S. N. Barman, D. Pan, M. Vosgueritchian, A. P. Zoombelt, G. Galli and Z. Bao*
    Dispersion of Single Walled Carbon Nanotubes in Amidine Solvents
    Nanotechnology 23, 344011 (2012)
  40. D. E. Starr, D. Pan, J. T. Newberg, M. Ammann, E. G. Wang, A. Michaelides* and H. Bluhm*
    Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory
    Phys. Chem. Chem. Phys. 13, 19988 (2011)
  41. M. Watkins, D. Pan, E. G. Wang, A. Michaelides, J. VandeVondele and B. Slater*
    Large variation of vacancy formation energies in the surface of crystalline ice
    Nature Mater. 10, 794 (2011)
  42. Ding Pan, Li-Min Liu, Ben Slater, Angelos Michaelides* and Enge Wang
    Melting the Ice: On the Relation between Melting Temperature and Size for Nanoscale Ice Crystals
    ACS Nano 5, 4562 (2011)
  43. Ding Pan, Li-Min Liu, Gareth A. Tribello, Ben Slater, Angelos Michaelides* and Enge Wang Surface energy and surface proton order of the ice Ih basal and prism surfaces
    J. Phys. Condensed Matter 22, 074209 (2010)
  44. C. L. Bishop, D. Pan, L. M. Liu, G. Tribello, A. Michaelides, E. G. Wang and B. Slater* On thin ice: surface order and disorder during pre-melting
    Faraday Disc. 141, 277 (2009)
  45. Ding Pan, Li-Min Liu, Gareth A. Tribello, Ben Slater, Angelos Michaelides* and Enge Wang Surface energy and surface proton order of ice Ih
    Phys. Rev. Lett. 101, 155703 (2008)
  46. Yang Yuping, Zhang Zhenwei, Pan Ding and Wang Li Influence of Gouy phase shift on THz time-domain spectroscopy
    IRMMW-THz 2006, 547 (2007)

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