Logsdail AJ - Search Results

1

A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces.

Kabalan L, Kowalec I, Catlow CRA, Logsdail AJ. Kabalan L, et al. Among authors: logsdail aj. Phys Chem Chem Phys. 2021 Jul 14;23(27):14649-14661. doi: 10.1039/d1cp01602d. Phys Chem Chem Phys. 2021. PMID: 34212951

2

Faceting preferences for Au(N) and Pd(N) nanoclusters with high-symmetry motifs.

Logsdail AJ, Li ZY, Johnston RL. Logsdail AJ, et al. Phys Chem Chem Phys. 2013 Jun 7;15(21):8392-400. doi: 10.1039/c3cp50978h. Epub 2013 Apr 29. Phys Chem Chem Phys. 2013. PMID: 23624747

3

Band alignment of rutile and anatase TiO₂.

Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM, Catlow CR, Powell MJ, Palgrave RG, Parkin IP, Watson GW, Keal TW, Sherwood P, Walsh A, Sokol AA. Scanlon DO, et al. Among authors: logsdail aj. Nat Mater. 2013 Sep;12(9):798-801. doi: 10.1038/nmat3697. Epub 2013 Jul 7. Nat Mater. 2013. PMID: 23832124

4

Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production.

Su R, Tiruvalam R, Logsdail AJ, He Q, Downing CA, Jensen MT, Dimitratos N, Kesavan L, Wells PP, Bechstein R, Jensen HH, Wendt S, Catlow CR, Kiely CJ, Hutchings GJ, Besenbacher F. Su R, et al. Among authors: logsdail aj. ACS Nano. 2014 Apr 22;8(4):3490-7. doi: 10.1021/nn500963m. Epub 2014 Mar 18. ACS Nano. 2014. PMID: 24606179

5

Segregation effects on the properties of (AuAg)₁₄₇.

Gould AL, Heard CJ, Logsdail AJ, Catlow CR. Gould AL, et al. Among authors: logsdail aj. Phys Chem Chem Phys. 2014 Oct 21;16(39):21049-61. doi: 10.1039/c4cp00753k. Epub 2014 Apr 23. Phys Chem Chem Phys. 2014. PMID: 24756182

6

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CR, Sherwood P, Sokol AA, Blum V, Reuter K. Berger D, et al. Among authors: logsdail aj. J Chem Phys. 2014 Jul 14;141(2):024105. doi: 10.1063/1.4885816. J Chem Phys. 2014. PMID: 25027997

7

Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.

Logsdail AJ, Downing CA, Keal TW, Sherwood P, Sokol AA, Catlow CR. Logsdail AJ, et al. Phys Chem Chem Phys. 2016 Oct 19;18(41):28648-28660. doi: 10.1039/c6cp04622c. Phys Chem Chem Phys. 2016. PMID: 27722292

8

Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design.

Gould AL, Rossi K, Catlow CR, Baletto F, Logsdail AJ. Gould AL, et al. Among authors: logsdail aj. J Phys Chem Lett. 2016 Nov 3;7(21):4414-4419. doi: 10.1021/acs.jpclett.6b02181. Epub 2016 Oct 26. J Phys Chem Lett. 2016. PMID: 27781433 Free article.

9

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment.

Lu Y, Farrow MR, Fayon P, Logsdail AJ, Sokol AA, Catlow CRA, Sherwood P, Keal TW. Lu Y, et al. Among authors: logsdail aj. J Chem Theory Comput. 2019 Feb 12;15(2):1317-1328. doi: 10.1021/acs.jctc.8b01036. Epub 2019 Jan 2. J Chem Theory Comput. 2019. PMID: 30511845 Free article.

10

Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5.

Nastase SAF , O'Malley AJ , Catlow CRA , Logsdail AJ . Nastase SAF , et al. Among authors: logsdail aj. Phys Chem Chem Phys. 2019 Jan 30;21(5):2639-2650. doi: 10.1039/c8cp06736h. Phys Chem Chem Phys. 2019. PMID: 30657492

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