A symmetry-orientated divide-and-conquer method for crystal structure prediction
Shao, Xuecheng, Lv, Jian, Liu, Peng, Shao, Sen, Gao, Pengyue, Liu, Hanyu, Wang, Yanchao, Ma, Yanming
Published in The Journal of chemical physics (07.01.2022)
Published in The Journal of chemical physics (07.01.2022)
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Journal Article
Machine learning electronic structure methods based on the one-electron reduced density matrix
Shao, Xuecheng, Paetow, Lukas, Tuckerman, Mark E., Pavanello, Michele
Published in Nature communications (07.10.2023)
Published in Nature communications (07.10.2023)
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Journal Article
Structure Prediction of Atoms Adsorbed on Two-Dimensional Layer Materials: Method and Applications
Gao, Bo, Shao, Xuecheng, Lv, Jian, Wang, Yanchao, Ma, Yanming
Published in Journal of physical chemistry. C (27.08.2015)
Published in Journal of physical chemistry. C (27.08.2015)
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Journal Article
O(NlogN) scaling method to evaluate the ion-electron potential of crystalline solids
Shao, Xuecheng, Mi, Wenhui, Xu, Qiang, Wang, Yanchao, Ma, Yanming
Published in The Journal of chemical physics (14.11.2016)
Published in The Journal of chemical physics (14.11.2016)
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Journal Article
Pressure-stabilized divalent ozonide CaO3 and its impact on Earth’s oxygen cycles
Wang, Yanchao, Xu, Meiling, Yang, Liuxiang, Yan, Bingmin, Qin, Qin, Shao, Xuecheng, Zhang, Yunwei, Huang, Dajian, Lin, Xiaohuan, Lv, Jian, Zhang, Dongzhou, Gou, Huiyang, Mao, Ho-kwang, Chen, Changfeng, Ma, Yanming
Published in Nature communications (17.09.2020)
Published in Nature communications (17.09.2020)
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Journal Article
Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory
Fiedler, Lenz, Moldabekov, Zhandos A., Shao, Xuecheng, Jiang, Kaili, Dornheim, Tobias, Pavanello, Michele, Cangi, Attila
Published in Physical review research (01.10.2022)
Published in Physical review research (01.10.2022)
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Journal Article
An automated predictor for identifying transition states in solids
Yin, Ketao, Gao, Pengyue, Shao, Xuecheng, Gao, Bo, Liu, Hanyu, Lv, Jian, Tse, John S., Wang, Yanchao, Ma, Yanming
Published in npj computational materials (12.03.2020)
Published in npj computational materials (12.03.2020)
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Journal Article
Efficient DFT Solver for Nanoscale Simulations and Beyond
Shao, Xuecheng, Mi, Wenhui, Pavanello, Michele
Published in The journal of physical chemistry letters (06.05.2021)
Published in The journal of physical chemistry letters (06.05.2021)
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Journal Article
Density Embedding Method for Nanoscale Molecule–Metal Interfaces
Shao, Xuecheng, Mi, Wenhui, Pavanello, Michele
Published in The journal of physical chemistry letters (11.08.2022)
Published in The journal of physical chemistry letters (11.08.2022)
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Journal Article
eQE 2.0: Subsystem DFT beyond GGA functionals
Mi, Wenhui, Shao, Xuecheng, Genova, Alessandro, Ceresoli, Davide, Pavanello, Michele
Published in Computer physics communications (01.12.2021)
Published in Computer physics communications (01.12.2021)
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Journal Article
Polyethylene Glycol–Na+ Interface of Vanadium Hexacyanoferrate Cathode for Highly Stable Rechargeable Aqueous Sodium-Ion Battery
Jiang, Ping, Lei, Zhenyu, Chen, Liang, Shao, Xuecheng, Liang, Xinmiao, Zhang, Jun, Wang, Yanchao, Zhang, Jiujun, Liu, Zhaoping, Feng, Jiwen
Published in ACS applied materials & interfaces (14.08.2019)
Published in ACS applied materials & interfaces (14.08.2019)
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Journal Article
Inhibition of lncRNA-NEAT1 sensitizes 5-Fu resistant cervical cancer cells through de-repressing the microRNA-34a/LDHA axis
Shao, Xuecheng, Zheng, Xuehui, Ma, Dan, Liu, Yang, Liu, Guoyan
Published in Bioscience reports (30.07.2021)
Published in Bioscience reports (30.07.2021)
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Journal Article
The Analysis of Electron Densities: From Basics to Emergent Applications
Koch, Daniel, Pavanello, Michele, Shao, Xuecheng, Ihara, Manabu, Ayers, Paul W, Matta, Chérif F, Jenkins, Samantha, Manzhos, Sergei
Published in Chemical reviews (15.11.2024)
Published in Chemical reviews (15.11.2024)
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Journal Article
High-Pressure Evolution of Unexpected Chemical Bonding and Promising Superconducting Properties of YB6
Wang, Jianyun, Song, Xianqi, Shao, Xuecheng, Gao, Bo, Li, Quan, Ma, Yanming
Published in Journal of physical chemistry. C (13.12.2018)
Published in Journal of physical chemistry. C (13.12.2018)
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Journal Article
Large-scale ab initio simulations for periodic system
Shao, Xuecheng, Xu, Qiang, Wang, Sheng, Lv, Jian, Wang, Yanchao, Ma, Yanming
Published in Computer physics communications (01.12.2018)
Published in Computer physics communications (01.12.2018)
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Journal Article