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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: keal tw. 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.
Band alignment of rutile and anatase TiO₂.
Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM, Catlow CR, Powell MJ, Palgrave RG, Parkin IP, Watson GW, Keal TW, Sherwood P, Walsh A, Sokol AA. Scanlon DO, et al. Among authors: keal tw. Nat Mater. 2013 Sep;12(9):798-801. doi: 10.1038/nmat3697. Epub 2013 Jul 7. Nat Mater. 2013. PMID: 23832124
Buckeridge et al. Reply.
Buckeridge J, Catlow CR, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Buckeridge J, et al. Among authors: keal tw. Phys Rev Lett. 2015 Jul 10;115(2):029702. doi: 10.1103/PhysRevLett.115.029702. Epub 2015 Jul 8. Phys Rev Lett. 2015. PMID: 26207509 Free article. No abstract available.
21 results