迄今共发表第一作者论文8篇，其中计算方法与软件开发方面唯一第一作者论文6篇（J. Chem. Theory Comput. 3篇、Comput. Phys. Commun. 1篇、J. Phys. Chem. C 1篇、arXiv 1篇）；其中兼唯一通讯作者论文3篇、兼共同通讯作者论文1篇。另发表相关应用研究共同第一作者论文2篇（Adv. Mater. 1篇、J. Phys. Chem. Lett. 1篇）。
主持瑞士国家科学基金会（SNSF）Spark项目一项（唯一项目PI）。
任苏黎世大学化学系“advanced theoretical and computational chemistry”“practical course in physical chemistry”课程助教。
代表性成果
Chai, Ziwei*; Luber, Sandra*. Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials. Journal of Chemical Theory and Computation 2024, 20(18), 8214–8228. DOI: 10.1021/acs.jctc.4c00671.
Chai, Ziwei*; Luber, Sandra. Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver. Journal of Chemical Theory and Computation 2025, 21, 11747–11760. DOI: 10.1021/acs.jctc.5c01517.
Chai, Ziwei; Si, Rutong; Chen, Mingyang; Teobaldi, Gilberto; O’Regan, David D.; Liu, Li-Min*. Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K. Journal of Chemical Theory and Computation 2024, 20(20), 8984–9002. DOI: 10.1021/acs.jctc.4c00964.
Chai, Ziwei*; Luber, Sandra. Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization. arXiv 2026, arXiv:2603.22140.
Chai, Ziwei*; Luber, Sandra. Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-Aware Interface. Computer Physics Communications 2025, 311, 109563. DOI: 10.1016/j.cpc.2025.109563.
Chai, Ziwei; Teobaldi, Gilberto; Si, Rutong; Liu, Li-Min*. Subspace Occupancy-Constraining Potentials for Modeling Polaron Formation. The Journal of Physical Chemistry C 2021, 125(48), 26354–26362. DOI: 10.1021/acs.jpcc.1c07709.
