Multiscale QM/MM modelling of catalytic systems with ChemShell.
Lu Y, Sen K, Yong C, Gunn DSD, Purton JA, Guan J, Desmoutier A, Abdul Nasir J, Zhang X, Zhu L, Hou Q, Jackson-Masters J, Watts S, Hanson R, Thomas HN, Jayawardena O, Logsdail AJ, Woodley SM, Senn HM, Sherwood P, Catlow CRA, Sokol AA, Keal TW.
Lu Y, et al. Among authors: thomas hn.
Phys Chem Chem Phys. 2023 Aug 23;25(33):21816-21835. doi: 10.1039/d3cp00648d.
Phys Chem Chem Phys. 2023.
PMID: 37097706
Free article.
Review.