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The last 5 uploaded publications
Efficient first-principles prediction of solid stability: Towards chemical accuracy
Yubo Zhang, Daniil A. Kitchaev, Julia H. Yang, Tina Chen, Stephen Dacek, Rafael Sarmiento-Pérez, Maguel A. L. Marques, Haowei Peng, Gerbrand Ceder, John P Perdew, Jianwei Sun (2018). Efficient first-principles prediction of solid stability: Towards chemical accuracy. , 4(1), DOI: https://doi.org/10.1038/s41524-018-0065-z.
Article97 days agoElectron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
Yubo Zhang, Dianhua Ke, Rohan Maniar, Timo Lebeda, Peihong Zhang, Jianwei Sun, John P Perdew (2025). Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach. , DOI: https://doi.org/10.48550/arxiv.2510.16348.
Preprint39 days agoChallenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2
Yubo Zhang, Da Ke, Junxiong Wu, Chutong Zhang, Lin Hou, Baichen Lin, Zuhuang Chen, John P Perdew, Jianwei Sun (2024). Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2. , 160(13), DOI: https://doi.org/10.1063/5.0180315.
Article39 days agoAdvances and Challenges of <scp>SCAN</scp> and <scp>r<sup>2</sup>SCAN</scp> Density Functionals in Transition‐Metal Compounds
Yubo Zhang, Akilan Ramasamy, Kanun Pokharel, Manish Kothakonda, Bing Xiao, James W. Furness, Jinliang Ning, Ruiqi Zhang, Jianwei Sun (2025). Advances and Challenges of <scp>SCAN</scp> and <scp>r<sup>2</sup>SCAN</scp> Density Functionals in Transition‐Metal Compounds. , 15(2), DOI: https://doi.org/10.1002/wcms.70007.
Article39 days agoAccurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA
Da Ke, Jianwei Sun, Yubo Zhang (2025). Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA. , 162(1), DOI: https://doi.org/10.1063/5.0240018.
Article39 days ago