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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. 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.
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: lu y. Front Chem. 2021 Dec 14;9:780935. doi: 10.3389/fchem.2021.780935. eCollection 2021. Front Chem. 2021. PMID: 34970531 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: lu y. 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.
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
Guan J, Lu Y, Sen K, Abdul Nasir J, Desmoutier AW, Hou Q, Zhang X, Logsdail AJ, Dutta G, Beale AM, Strange RW, Yong C, Sherwood P, Senn HM, Catlow CRA, Keal TW, Sokol AA. Guan J, et al. Among authors: lu y. Philos Trans A Math Phys Eng Sci. 2023 Jul 10;381(2250):20220234. doi: 10.1098/rsta.2022.0234. Epub 2023 May 22. Philos Trans A Math Phys Eng Sci. 2023. PMID: 37211033 Free PMC article.
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: lu y. 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.
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