Efficient free-energy calculations by the simulation of nonequilibrium processes. - Maurice de Koning; Wei Cai 004; Alex Antonelli; Sidney Yip (Comput. Sci. Eng., 2000)

Electronic structure calculations in a uniform magnetic field using periodic supercells. - Eunseok Lee; Wei Cai 004; Giulia Galli (J. Comput. Phys., 2007)

Computational Approaches to Model X-ray Photon Correlation Spectroscopy from Molecular Dynamics. - Shaswat Mohanty; Christopher B. Cooper; Hui Wang; Mengning Liang; Wei Cai 004 (CoRR, 2022)

Evaluating the transferability of machine-learned force fields for material property modeling. - Shaswat Mohanty; Sanghyuk Yoo; Keonwook Kang; Wei Cai 004 (Comput. Phys. Commun., 2023)