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Page 1
Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces.
Chaudhuri S, Logsdail AJ, Maurer RJ. Chaudhuri S, et al. Among authors: logsdail aj. J Phys Chem C Nanomater Interfaces. 2023 Aug 7;127(32):16187-16203. doi: 10.1021/acs.jpcc.3c03900. eCollection 2023 Aug 17. J Phys Chem C Nanomater Interfaces. 2023. PMID: 37609382 Free PMC article.
Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials.
Beynon OT, Owens A, Carbogno C, Logsdail AJ. Beynon OT, et al. Among authors: logsdail aj. J Phys Chem C Nanomater Interfaces. 2023 Aug 7;127(32):16030-16040. doi: 10.1021/acs.jpcc.3c02863. eCollection 2023 Aug 17. J Phys Chem C Nanomater Interfaces. 2023. PMID: 37609380 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: logsdail aj. 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.
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: logsdail aj. 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 application of QM/MM simulations in heterogeneous catalysis.
Bramley GA, Beynon OT, Stishenko PV, Logsdail AJ. Bramley GA, et al. Among authors: logsdail aj. Phys Chem Chem Phys. 2023 Mar 1;25(9):6562-6585. doi: 10.1039/d2cp04537k. Phys Chem Chem Phys. 2023. PMID: 36810655 Review.
45 results