An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric–Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations

Journal article in Journal of Chemical Theory and Computation.

Recommended citation: Weihao Liang, Sihan Wang, Cong Wang, Weizhou Wang, Xinchen She, Chongbin Wang, Jiushu Shao, and Jian Liu. An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric–Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 2025, 21 (13), 6394–6409.
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