Ab initio theory and modeling of water
Chen, Mohan, Ko, Hsin-Yu, Remsing, Richard C., Andrade, Marcos F. Calegari, Santra, Biswajit, Sun, Zhaoru, Selloni, Annabella, Car, Roberto, Klein, Michael L., Perdew, John P., Wu, Xifan
Published in Proceedings of the National Academy of Sciences - PNAS (10.10.2017)
Published in Proceedings of the National Academy of Sciences - PNAS (10.10.2017)
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Journal Article
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
Zheng, Lixin, Chen, Mohan, Sun, Zhaoru, Ko, Hsin-Yu, Santra, Biswajit, Dhuvad, Pratikkumar, Wu, Xifan
Published in The Journal of chemical physics (28.04.2018)
Published in The Journal of chemical physics (28.04.2018)
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Journal Article
Role of proton ordering in adsorption preference of polar molecule on ice surface
Sun, Zhaoru, Pan, Ding, Xu, Limei, Wang, Enge
Published in Proceedings of the National Academy of Sciences - PNAS (14.08.2012)
Published in Proceedings of the National Academy of Sciences - PNAS (14.08.2012)
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Journal Article
Liquid-liquid phase transition in water
Sun, ZhaoRu, Sun, Gang, Chen, YiXuan, Xu, LiMei
Published in Science China. Physics, mechanics & astronomy (01.05.2014)
Published in Science China. Physics, mechanics & astronomy (01.05.2014)
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Journal Article
Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations
Shen, Huaze, Chen, Mohan, Sun, Zhaoru, Xu, Limei, Wang, Enge, Wu, Xifan
Published in Frontiers of physics (01.02.2018)
Published in Frontiers of physics (01.02.2018)
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Journal Article
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Sun, Jianwei, Remsing, Richard C, Zhang, Yubo, Sun, Zhaoru, Ruzsinszky, Adrienn, Peng, Haowei, Yang, Zenghui, Paul, Arpita, Waghmare, Umesh, Wu, Xifan, Klein, Michael L, Perdew, John P
Published in Nature chemistry (01.09.2016)
Published in Nature chemistry (01.09.2016)
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Journal Article
The Influence of Surface Chemistry on Critical Current Density for Garnet Electrolyte
Chen, Shaojie, Nie, Zhiwei, Tian, Feifei, Nie, Lu, Wei, Ran, Yu, Jiameng, Gao, Tianyi, Sun, Zhaoru, Yang, Nan, Liu, Wei
Published in Advanced functional materials (01.06.2022)
Published in Advanced functional materials (01.06.2022)
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Journal Article
Inorganic Low k Cage-molecular Crystals
Peng, Jun, Pu, Weiwen, Lu, Shengnan, Yang, Xianzhong, Wu, Congcong, Wu, Nan, Sun, Zhaoru, Wang, Hung-Ta
Published in Nano letters (13.01.2021)
Published in Nano letters (13.01.2021)
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Journal Article
On-Surface Synthesis of All-cis Standing Phenanthrene Polymers upon Selective C–H Bond Activation
Du, Qingyang, Pu, Weiwen, Sun, Zhaoru, Yu, Ping
Published in The journal of physical chemistry letters (02.07.2020)
Published in The journal of physical chemistry letters (02.07.2020)
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Journal Article
Role of the structural order of the hydration layer in regulating the heterogeneous ice nucleation efficiency
Huang, Yujie, Liang, Wenlong, Huang, Luyao, Zhang, Yue, Yang, Haijun, Wei, Ning, Wang, Chunlei, Sun, Zhaoru
Published in Journal of molecular liquids (15.10.2024)
Published in Journal of molecular liquids (15.10.2024)
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Journal Article
On-Surface Synthesis of C144 Hexagonal Coronoid with Zigzag Edges
Zhu, Xujie, Liu, Yanan, Pu, Weiwen, Liu, Fang-Zi, Xue, Zhijie, Sun, Zhaoru, Yan, KaKing, Yu, Ping
Published in ACS nano (26.07.2022)
Published in ACS nano (26.07.2022)
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Journal Article
Elastic Properties of High-Symmetry Sb4O6 Cage-Molecular Crystal
Wu, Congcong, Peng, Jun, Pu, Weiwen, Lu, Shengnan, Zhang, Chao, Wu, Nan, Sun, Zhaoru, Zhang, Hongti, Wang, Hung-Ta
Published in The journal of physical chemistry letters (23.09.2021)
Published in The journal of physical chemistry letters (23.09.2021)
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Journal Article
Elastic Properties of High-Symmetry Sb 4 O 6 Cage-Molecular Crystal
Wu, Congcong, Peng, Jun, Pu, Weiwen, Lu, Shengnan, Zhang, Chao, Wu, Nan, Sun, Zhaoru, Zhang, Hongti, Wang, Hung-Ta
Published in The journal of physical chemistry letters (23.09.2021)
Published in The journal of physical chemistry letters (23.09.2021)
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Journal Article
A Route toward Digital Manipulation of Water Nanodroplets on Surfaces
Cheng, Meng, Wang, Duoming, Sun, Zhaoru, Zhao, Jing, Yang, Rong, Wang, Guole, Yang, Wei, Xie, Guibai, Zhang, Jing, Chen, Peng, He, Congli, Liu, Donghua, Xu, Limei, Shi, Dongxia, Wang, Enge, Zhang, Guangyu
Published in ACS nano (22.04.2014)
Published in ACS nano (22.04.2014)
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Journal Article
Ab initio theory and modeling of water
Chen, Mohan, Ko, Hsin-Yu, Remsing, Richard C., Calegari Andrade, Marcos F., Santra, Biswajit, Sun, Zhaoru, Selloni, Annabella, Car, Roberto, Klein, Michael L., Perdew, John P., Wu, Xifan
Published in Proceedings of the National Academy of Sciences - PNAS (25.09.2017)
Published in Proceedings of the National Academy of Sciences - PNAS (25.09.2017)
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Journal Article
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Sun, Jianwei, Remsing, Richard C., Zhang, Yubo, Sun, Zhaoru, Ruzsinszky, Adrienn, Peng, Haowei, Yang, Zenghui, Paul, Arpita, Waghmare, Umesh, Wu, Xifan, Klein, Michael L., Perdew, John P.
Published in Nature chemistry (13.06.2016)
Published in Nature chemistry (13.06.2016)
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Journal Article