QM/MM (Wikipedia)
ONIOM (Wikipedia)
Intorduction to ONIOM (Gaussian)
K Csizi, M Reiher, Universal QM/MM approaches for general nanoscale applications, WCMS 13, e1656 (2023) – doi
E Brunk, U Rothlisberger, Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States, CR 115, 6217 (2015)
F Clemente, T Vreven, M J Frisch, Getting the Most out of ONIOM: Guidelines and Pitfalls, in Quantum Biochemistry, ed C F Matta (Wiley, 2010), p61
T Vreven, K Morokuma, The ONIOM Method for Layered Calculations, in Continuum Solvation Models in Chemical Physics: From Theory to Applications, ed B Mennucci, R Cammi (Wiley, 2008), p523
T Vreven, K S Byun, I Komaromi, S Dapprich, J A Montgomery, K Morokuma, M J Frisch, Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM, JCTC 2, 815 (2006)