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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: sokol aa. 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.
From CO(2) to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=quantum mechanics/molecular mechanics.
French SA, Sokol AA, Bromley ST, Catlow CR, Rogers SC, King F, Sherwood P. French SA, et al. Among authors: sokol aa. Angew Chem Int Ed Engl. 2001 Dec 3;40(23):4437-4440. doi: 10.1002/1521-3773(20011203)40:23<4437::aid-anie4437>3.0.co;2-l. Angew Chem Int Ed Engl. 2001. PMID: 12404438 No abstract available.
Understanding the interface between oxides and metals.
Catlow CR, French SA, Sokol AA, Alfredsson M, Bromley ST. Catlow CR, et al. Among authors: sokol aa. Faraday Discuss. 2003;124:185-203; discussion 205-13, 453-5. doi: 10.1039/b211661h. Faraday Discuss. 2003. PMID: 14527217
The initial stages of aminosilanol polymerisation.
French SA, Sokol AA, Catlow CR, Kornherr A, Zifferer G. French SA, et al. Among authors: sokol aa. Chem Commun (Camb). 2004 Jan 7;(1):20-1. doi: 10.1039/b313146g. Epub 2003 Dec 1. Chem Commun (Camb). 2004. PMID: 14737312
Point defects in ZnO.
Sokol AA, French SA, Bromley ST, Catlow RA, van Dam HJ, Sherwood P. Sokol AA, et al. Faraday Discuss. 2007;134:267-82; discussion 315-29, 415-9. doi: 10.1039/b607406e. Faraday Discuss. 2007. PMID: 17326573
52 results