Ziwei Chai

发表论文 9 篇 · 总被引 20 次 · h-index 3

代表论文

• Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials. (2024 · Journal of Chemical Theory and Computation · 被引 11)
• Stability and degradation of (oxy)nitride photocatalysts for solar water splitting (2024 · RSC Sustainability · 被引 8)
• Functional analytic derivation and CP2K implementation of the SCCS model based on the solvent-aware interface (2024 · Computer Physics Communications · 被引 4)
• Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization (2026)
• Stable, Fast, and Accurate Kohn-Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix Penalization. (2026 · Journal of Chemical Theory and Computation)
• An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K. (2026 · Journal of Physical Chemistry Letters)