AdvanceWF：ReaxFF与DFTB参数训练

重要文章

  1. 二维材料基忆阻器中导电桥形成的原子描述, npj 2D Materials and Applications, 2024, volume 8, Article number: 26, DOI: 10.1038/s41699-024-00465-w

2024

  1. 【哈尔滨工业大学】冰模板法制备轻质、高强度、防火的硼砂交联石墨烯/羟乙基纤维素杂化气凝胶, Chemical Engineering Journal, 2024, 153928
  2. 反应力场开发中的期望管理和不平衡训练数据：在氧化铝吸水中的应用, Journal of Chemical Theory and Computation, 2024, 20, 9, 3779–3797
  3. ReaxFF新力场：全无机卤化物钙钛矿中卤化物混合的原子效应

较早

  1. Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol, arxiv.org
  2. 工程相稳定CsPbX3钙钛矿的精炼DFTB：GFN1-xTB参数(J. Phys. Chem. C 2022)
  3. 锂离子电池石墨负极eReaxFF力场的开发与应用(J. Electrochem. Soc. 2022)
  4. ParAMS: Parameter Optimization for Atomistic and Molecular Simulations, J. Chem. Inf. Model. 2021, 61, 8, 3737–3743