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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: 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.
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: keal tw. 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.
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.
Buckeridge et al. Reply.
Buckeridge J, Catlow CR, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Buckeridge J, et al. Among authors: keal tw. Phys Rev Lett. 2015 Jul 10;115(2):029702. doi: 10.1103/PhysRevLett.115.029702. Epub 2015 Jul 8. Phys Rev Lett. 2015. PMID: 26207509 Free article. No abstract available.
21 results