上级目录

多尺度模拟/QMMM案例[目录]

  1. PyDFT-QMMM：基于DFT的QM/MM分子动力学的模块化、可扩展软件框架, J. Chem. Phys., 2024, 161, 034103
  2. Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?, Thermo, 2023, 3(3), 375-395, DOI: 10.3390/thermo3030023
  3. QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models, J. Chem. Theory Comput. 2023, DOI: 10.1021/acs.jctc.3c00177
  4. Multimodal Techniques for Detecting Alien Life using Assembly Theory and Spectroscopy(arXiv 2023)
  5. Fe/Co掺杂镍基载氧体的化学链燃烧反应机理和性能(Fuel ProcessingTechnology 2022)
  6. New mechanistic insights into the acidolysis of the lignin β-O-4 linkage with ethylene glycol stabilization aided by multilevel computational chemistry(2021)