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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
2001 1
2003 2
2004 1
2005 1
2006 3
2007 1
2008 1
2009 1
2010 2
2011 2
2012 2
2013 1
2014 3
2016 2
2017 2
2018 4
2019 2
2021 2
2022 2
2023 5
2024 0

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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: sokol aa. Phys Chem Chem Phys. 2023 Aug 23;25(33):21816-21835. doi: 10.1039/d3cp00648d. Phys Chem Chem Phys. 2023. PMID: 37097706 Review.
Oxidation states and ionicity.
Walsh A, Sokol AA, Buckeridge J, Scanlon DO, Catlow CRA. Walsh A, et al. Among authors: sokol aa. Nat Mater. 2018 Nov;17(11):958-964. doi: 10.1038/s41563-018-0165-7. Epub 2018 Oct 1. Nat Mater. 2018. PMID: 30275565 Free article. Review.
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: sokol aa. 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.
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: sokol aa. 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.
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: sokol aa. Front Chem. 2021 Dec 14;9:780935. doi: 10.3389/fchem.2021.780935. eCollection 2021. Front Chem. 2021. PMID: 34970531 Free PMC article.
Modelling nano-clusters and nucleation.
Catlow CR, Bromley ST, Hamad S, Mora-Fonz M, Sokol AA, Woodley SM. Catlow CR, et al. Among authors: sokol aa. Phys Chem Chem Phys. 2010 Jan 28;12(4):786-811. doi: 10.1039/b916069h. Epub 2009 Dec 15. Phys Chem Chem Phys. 2010. PMID: 20066364
35 results