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Year Number of Results
2004 1
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2009 1
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2023 5
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Page 1
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 Review.
Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides.
Zhang X, Liu T, Zhu L, Guan J, Lu Y, Keal TW, Buckeridge J, Catlow CRA, Sokol AA. Zhang X, et al. Among authors: keal tw. Angew Chem Int Ed Engl. 2023 Oct 2;62(40):e202308411. doi: 10.1002/anie.202308411. Epub 2023 Aug 24. Angew Chem Int Ed Engl. 2023. PMID: 37503936 Free PMC article.
Toward a Consistent Prediction of Defect Chemistry in CeO2.
Zhang X, Zhu L, Hou Q, Guan J, Lu Y, Keal TW, Buckeridge J, Catlow CRA, Sokol AA. Zhang X, et al. Among authors: keal tw. Chem Mater. 2022 Dec 21;35(1):207-227. doi: 10.1021/acs.chemmater.2c03019. eCollection 2023 Jan 10. Chem Mater. 2022. PMID: 36644213 Free PMC article.
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide.
Hou Q, Buckeridge J, Walsh A, Xie Z, Lu Y, Keal TW, Guan J, Woodley SM, Catlow CRA, Sokol AA. Hou Q, et al. Among authors: keal tw. Front Chem. 2021 Dec 14;9:780935. doi: 10.3389/fchem.2021.780935. eCollection 2021. Front Chem. 2021. PMID: 34970531 Free PMC article.
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
19 results