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37. Yue Hu, Tianli Feng, Xiaokun Gu, Zheyong Fan, Xufeng Wang, Mark Lundstrom, Som S. Shrestha and Hua Bao, Unification of nonequilibrium molecular dynamics and the mode-resolved phonon Boltzmann equation for thermal transport simulations, Physical Review B, 101, 155308 (2020).
36. Jun Fang, Xin Qian, C. Y. Zhao, Baowen Li and Xiaokun Gu, Monitoring anharmonic phonon transport across interfaces, Physical Review E, 101, 022133 (2020).
35. Zheyong Fan, Yanzhou Wang, Xiaokun Gu, Ping Qian, Yanjing Su and Tapio Ala-Nissila, A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties, Journal of Physics: Condensed Matter, 32, 135901 (2020).
34. Xiuzhi Zheng, C. Y. Zhao and Xiaokun Gu, Thermal conductivity of MoS2/MoSe2 heterostructures: the role of lattice mismatch, interlayer rotation and species intermixing, International Journal of Heat and Mass Transfer, 143, 118583 (2019).
33. Xiaokun Gu, Zheyong Fan, Hua Bao and C. Y. Zhao, Revisiting phonon-phonon scattering in single-layer graphene, Physical Review B, 100, 064306 (2019).
32. Han Xie, Jiahao Yan, Xiaokun Gu and Hua Bao, A scattering rate model for accelerated evaluation of lattice thermal conductivity bypassing anharmonic force constants, Journal of Applied Physics, 125, 205104 (2019).
31. Xiaokun Gu and C. Y. Zhao, Thermal conductivity of single-layer MoS2(1-x)Se2x alloys from molecular dynamics simulations with a machine-learning-based interatomic potential, Computational Materials Science, 165, 74 (2019).
30. Hua Bao, Jie Chen, Xiaokun Gu and Bing-Yang Cao, A review of simulation methods in micro/nanoscale heat conduction, ES Energy & Environment, 1, 16-55 (2018).
29. Xiaokun Gu, Yujie Wei, Xiaobo Yin, Baowen Li and Ronggui Yang, Colloquium: Phononic thermal properties of two-dimensional materials, Reviews of Modern Physics, 90, 041002 (2018).
28. Zhenqian Pang, Xiaokun Gu, Yujie Wei and Ronggui Yang, Electronic bandstructure of carbon honeycombs, Materials Today Physics, 5, 72 (2018).
27. Xin Qian, Puqing Jiang, Peng Yu, Xiaokun Gu, Zheng Liu, Ronggui Yang, Anisotropic thermal transport in van der Waals layered alloys WSe2(1-x)Te2x, Applied Physics Letters, 112, 241901 (2018).
26. Xiaokun Gu and C. Y. Zhao, Thermal conductivity of hexagonal Si, Ge and Si1-xGex alloys from first-principles, Journal of Applied Physics, 123, 185104 (2018).
25. Xin Qian, Xiaokun Gu and Ronggui Yang, Thermal conductivity modeling of hybrid organic-inorganic crystals and superlattices (review article), Nano Energy, 41, 394 (2017).
24. Puqing Jiang, Xin Qian, Xiaokun Gu and Ronggui Yang, Probing anisotropic thermal conductivity of transition metal dichalcogenides MX2 (M = Mo, W and X = S, Se) using time-domain thermoreflectance, Advanced Materials, 29, 1701068 (2017).
23. Han Xie, Xiaokun Gu and Hua Bao, Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity, Computational Materials Science, 138, 368 (2017).
22. Xiaokun Gu,* Zhenqian Pang,* (* co-first authors) Yujie Wei and Ronggui Yang, On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs, Carbon, 119, 278 (2017).
-----------------------------------------------Before joining SJTU---------------------------------------------------
21. Zhenqian Pang,* Xiaokun Gu,* (* co-first authors) Yujie Wei, Ronggui Yang and Mildred S Dresselhaus, Bottom-up design of three-dimensional carbon-honeycomb with superb specific strength and high thermal conductivity, Nano Letters, 17, 179 (2017).
20. Bo Sun, Xiaokun Gu, Qingsheng Zeng, Xi Huang, Zheng Liu, Ronggui Yang and Yee Kan Koh, Temperature dependence of anisotropic thermal conductivity tensor of bulk black phosphorus, Advanced Materials, 29, 1603297 (2017).
19. Xiaokun Gu and Ronggui Yang, Phonon transport and thermal conductivity in two-dimensional materials (review article), Annual Review of Heat Transfer, 19, 1-65 (2016).
18. Xin Qian, Xiaokun Gu and Ronggui Yang, Anisotropic tuning on graphite thermal conductivity by lithium intercalation, The Journal of Physical Chemistry Letters, 7, 4744 (2016).
17. Dongliang Zhao, Xin Qian, Xiaokun Gu, Saad Ayub Jajja and Ronggui Yang, Measurement techniques for thermal conductivity and interfacial thermal conductance of bulk and thin film materials (review article), ASME Journal of Electronic Packaging, 138, 040802 (2016).
16. Xiaokun Gu and Ronggui Yang, Phonon transport in two-dimensional Mo1-xWxS2 alloy embedded with nanodomains, Physical Review B, 94, 075308 (2016).
15. Jie Zhu, Haechan Park, Jun-Yang Chen, Xiaokun Gu, Hu Zhang, Sreejith Karthikeyan, Nathaniel Wendel, Stephen A. Campbell, Matthew Dawber, Xu Du, Mo Li, Jian-Ping Wang, Ronggui Yang and Xiaojia Wang, Revealing the anisotropic thermal conductivity of black phosphorus using the time-resolved magneto-optical Kerr effect, Advanced Electronic Materials, 2, 1600040 (2016).
14. Xiaokun Gu, Baowen Li and Ronggui Yang, Layer thickness-dependent phonon properties and thermal conductivity in MoS2, Journal of Applied Physics, 119, 085106 (2016).
13. Xin Qian, Xiaokun Gu, and Ronggui Yang, Lattice Thermal conductivity of organic-inorganic hybrid perovskite CH3NH3PbI3, Applied Physics Letters, 108, 063902 (2016).
12. Xin Qian, Xiaokun Gu and Ronggui Yang, Anisotropic thermal transport in organic-inorganic hybrid crytal beta-ZnTe(en)0.5, Journal of Physical Chemistry C, 119, 29300 (2015).
11. Chunlei Wan, Yumi Kodama, Mami Kondo, Ryo Sasai, Xin Qian, Xiaokun Gu, Kenji Koga, Kazuhisa Yabuki, Ronggui Yang and Kunihito Koumoto, Dielectric mismatch mediates carrier mobility in organic-intercalated layered TiS2, Nano Letters, 15, 6302 (2015).
10. Xiaokun Gu, Xiaobo Li and Ronggui Yang, Phonon transmission across Mg2Si/Mg2Si1-xSnx interface: A first-principles-based atomistic Green’s function study, Physical Review B, 91, 205313 (2015).
9. Chunlei Wan, Xiaokun Gu, Feng Dang, Tomohiro Itoh, Yifeng Wang, Hitoshi Sasaki, Mami. Kondou, Kenji Koga, Kazuhisa Yabuki, G. Jeffrey Snyder, Ronggui Yang, and Kunihito Koumoto, N-type high ZT flexible thermoelectric materials by organic intercalation of two-dimensional transition metal dichalcogenide TiS2, Nature Materials, 14, 622 (2015).
8. Kathleen Hoogeboom-Pot, Jorge N. Hernandez-Charpak, Xiaokun Gu, Travis Frazer, Erik Anderson, Weilun Chao, Ronggui Yang, Margaret M. Murnane, Henry C. Kapteyn and Damiano Nardi, A new regime of nanoscale thermal transport: collective diffusion increases dissipation efficiency, Proceedings of the National Academy of Sciences, 112, 4846 (2015).
7. Xiaokun Gu and Ronggui Yang, First-principles prediction of phononic thermal conductivity of silicene: a comparison with graphene, Journal of Applied Physics, 117, 025102 (2015).
6. Xiaokun Gu and Ronggui Yang, Phonon transport in single-layer transition-metal dichalcogenides: a first-principles study, Applied Physics Letters, 105, 131903 (2014).
5. Baolin Wang, Jiangtao Wu, Xiaokun Gu, Hanqing Yin, Yujie Wei, Ronggui Yang and Mildred Dresselhaus, Stable planar single-layer hexagonal silicene under tensile strain and its anomalous Poisson’s ratio, Applied Physics Letters, 104, 081902 (2014).
4. Jun Liu, Jie Zhu, Miao Tian, Xiaokun Gu, Aaron Schmidt and Ronggui Yang, Simultaneous measurement of thermal conductivity and heat capacity of bulk and thin film materials using frequency-dependent transient thermoreflectance method, Review of Scientific Instruments, 84, 034902 (2013).
3. Xiaokun Gu and Min Chen, Shape dependence of slip length on patterned hydrophobic surfaces, Applied Physics Letters, 99, 063101 (2011).
2. 顾骁坤，陈民，纳米硅通道内滑移现象的分子动力学模拟，工程热物理学报，31，1724 （2010）.
1. Xiao-Kun Gu and Bing-Yang Cao, Thermal conductivity of dielectric nanowires with different cross-section shapes, Chinese Physics, 16, 3777 (2007).
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