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Lines changed: 63 additions & 1 deletion
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@@ -20,6 +20,14 @@ @article{BaoCheMia25
2020
doi = {10.1002/aelm.202400944}
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}
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@article{BaoSonLiu26,
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author = {Bao, Yu and Song, Keke and Liu, Jiahui and Wang, Yanzhou and Ning, Yifei and Ying, Penghua and Qian, Ping},
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title = {Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics},
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journal = {npj Computational Materials},
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year = {2026},
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doi = {10.1038/s41524-026-01986-2}
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}
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@article{BarCheDon21,
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title = {Ultrahigh {Convergent Thermal Conductivity} of {Carbon Nanotubes} from {Comprehensive Atomistic Modeling}},
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author = {Barbalinardo, Giuseppe and Chen, Zekun and Dong, Haikuan and Fan, Zheyong and Donadio, Davide},
@@ -112,6 +120,17 @@ @article{BuHeHao25
112120
doi = {10.1016/j.mtphys.2025.101854}
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}
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@article{BuJiaYin26,
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title = {Modular hybrid machine learning and physics-based potentials for scalable modeling of Van der Waals heterostructures},
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journal = {Journal of the Mechanics and Physics of Solids},
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volume = {210},
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pages = {106540},
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year = {2026},
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issn = {0022-5096},
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doi = {10.1016/j.jmps.2026.106540},
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author = {Hekai Bu and Wenwu Jiang and Penghua Ying and Ting Liang and Zheyong Fan and Wengen Ouyang}
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}
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@article{BroHasFan22,
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author = {Brorsson, Joakim and Hashemi, Arsalan and Fan, Zheyong and Fransson, Erik and Eriksson, Fredrik and Ala-Nissila, Tapio and Krasheninnikov, Arkady V. and Komsa, Hannu-Pekka and Erhart, Paul},
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title = {Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy},
@@ -288,6 +307,17 @@ @article{CheJinZha24
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doi = {10.1103/PhysRevMaterials.8.043805}
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}
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@article{CheLiZha25,
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title = {NepTrain and {NepTrainKit}: {Automated} active learning and visualization toolkit for neuroevolution potentials},
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journal = {Computer Physics Communications},
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volume = {317},
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pages = {109859},
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year = {2025},
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issn = {0010-4655},
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doi = {10.1016/j.cpc.2025.109859},
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author = {Chengbing Chen and Yutong Li and Rui Zhao and Zhoulin Liu and Zheyong Fan and Gang Tang and Zhiyong Wang}
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}
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@article{CheSheKlo23,
292322
title = {Lattice dynamics and thermal transport of PbTe under high pressure},
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author = {Cheng, Ruihuan and Shen, Xingchen and Klotz, Stefan and Zeng, Zezhu and Li, Zehua and Ivanov, Alexandre and Xiao, Yu and Zhao, Li-Dong and Weber, Frank and Chen, Yue},
@@ -1000,6 +1030,16 @@ @article{GaoLinXia25
10001030
doi = {10.1016/j.tws.2025.113751}
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}
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@article{GenZhaWan26,
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author = {Geng, Xingze and Zhang, Wentao and Wang, Lin-Wang and Meng, Xiangying},
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title = {Origin of the machine learning forces field errors across metal elements},
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journal = {npj Computational Materials},
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pages = {102},
1038+
volume = {12},
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year = {2026},
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doi = {10.1038/s41524-026-01977-3}
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}
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10031043
@article{GuFanBao19,
10041044
title = {Revisiting phonon-phonon scattering in single-layer graphene},
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author = {Gu, Xiaokun and Fan, Zheyong and Bao, Hua and Zhao, C. Y.},
@@ -1747,7 +1787,7 @@ @article{LiuShaSon25
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doi = {10.1016/j.cej.2025.163578}
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}
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@article{LiuTiaBar26,
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@article{LiuTiaBar26a,
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title = {Interfacial and coherent thermal transport of phonons in {Bi₂Te₃}/{Sb₂Te₃} superlattices},
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journal = {International Journal of Heat and Mass Transfer},
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volume = {258},
@@ -1758,6 +1798,17 @@ @article{LiuTiaBar26
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author = {Bin Liu and Zhiguo Tian and Alexander A. Barinov and Moran Wang}
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}
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@article{LiuTiaBar26b,
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title = {Enhanced heat conduction in diamond/copper composites via interconnected structures: {Machine} learning molecular dynamics simulation},
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journal = {International Journal of Thermal Sciences},
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volume = {221},
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pages = {110501},
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year = {2026},
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issn = {1290-0729},
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doi = {10.1016/j.ijthermalsci.2025.110501},
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author = {Bin Liu and Zhiguo Tian and Alexander A. Barinov and Moran Wang}
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}
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@article{LiuYinHe25,
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author = {Junlan Liu and Qian Yin and Mengshu He and Jun Zhou},
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title = {Constructing accurate machine learned potential and performing highly efficient atomistic simulation to predict structural and thermal properties: The Case of {Cu₇PS₆}},
@@ -2681,6 +2732,17 @@ @article{TanZheSon24
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doi = {10.1063/5.0206028}
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}
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@article{TiaChenQin26,
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title = {Atomic-level engineering anisotropic thermal transport for directional heat dissipation in silicon electronics},
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journal = {Materials Today Physics},
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volume = {62},
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pages = {102049},
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year = {2026},
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issn = {2542-5293},
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doi = {10.1016/j.mtphys.2026.102049},
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author = {Qikun Tian and Ailing Chen and Haofeng Qin and Ruyi Li and Yi Zhang and Yuting Jiang and Xiong Zheng and Zhenzhen Qin and Guangzhao Qin}
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}
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@article{TiaDonZha24,
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author = {Heqing Tian and Wenhao Dong and Wenguang Zhang and Chaxiu Guo},
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title = {Machine learning techniques to probe the properties of molten salt phase change materials for thermal energy storage},

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