Harrison NM - Search Results

1

Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study.

Li B, Xiao C, Harrison NM, Fogarty RM, Horsfield AP. Li B, et al. Among authors: harrison nm. Phys Chem Chem Phys. 2023 Feb 22;25(8):5989-6001. doi: 10.1039/d2cp05242c. Phys Chem Chem Phys. 2023. PMID: 36752175

2

Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.

Martinez-Casado R, Mallia G, Usvyat D, Maschio L, Casassa S, Schütz M, Harrison NM. Martinez-Casado R, et al. Among authors: harrison nm. J Chem Phys. 2011 Jan 7;134(1):014706. doi: 10.1063/1.3517868. J Chem Phys. 2011. PMID: 21219019 Free article.

3

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential.

Martinez-Casado R, Mallia G, Usvyat D, Maschio L, Casassa S, Schütz M, Harrison NM. Martinez-Casado R, et al. Among authors: harrison nm. Phys Chem Chem Phys. 2011 Aug 28;13(32):14750-7. doi: 10.1039/c1cp21212e. Epub 2011 Jul 12. Phys Chem Chem Phys. 2011. PMID: 21748190 Free article.

4

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO₂ and TiO₂: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory.

Patel M, Sanches FF, Mallia G, Harrison NM. Patel M, et al. Among authors: harrison nm. Phys Chem Chem Phys. 2014 Oct 21;16(39):21002-15. doi: 10.1039/c4cp01824a. Epub 2014 Jun 30. Phys Chem Chem Phys. 2014. PMID: 24979063

5

Diffraction of helium on MgO(100) surface calculated from first-principles.

Martinez-Casado R, Usvyat D, Mallia G, Maschio L, Casassa S, Ellis J, Schütz M, Harrison NM. Martinez-Casado R, et al. Among authors: harrison nm. Phys Chem Chem Phys. 2014 Oct 21;16(39):21106-13. doi: 10.1039/c4cp01145g. Epub 2014 Jul 2. Phys Chem Chem Phys. 2014. PMID: 24985572 Free article.

6

The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study.

Parkes MA, Tompsett DA, d'Avezac M, Offer GJ, Brandon NP, Harrison NM. Parkes MA, et al. Among authors: harrison nm. Phys Chem Chem Phys. 2016 Nov 16;18(45):31277-31285. doi: 10.1039/c6cp04694k. Phys Chem Chem Phys. 2016. PMID: 27819074 Free article.

7

A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties.

Restuccia P, Ahmad EA, Harrison NM. Restuccia P, et al. Among authors: harrison nm. Phys Chem Chem Phys. 2022 Jul 13;24(27):16545-16555. doi: 10.1039/d2cp01572b. Phys Chem Chem Phys. 2022. PMID: 35766802

8

Structure and interactions at the Mg(0001)/water interface: An ab initio study.

Fogarty RM, Li BX, Harrison NM, Horsfield AP. Fogarty RM, et al. Among authors: harrison nm. J Chem Phys. 2022 Jun 28;156(24):244702. doi: 10.1063/5.0093562. J Chem Phys. 2022. PMID: 35778096

9

A prediction of high temperature magnetic coupling in transition metal phthalocyanines.

Broadhurst J, Mallia G, Harrison N. Broadhurst J, et al. J Chem Phys. 2024 Sep 21;161(11):114703. doi: 10.1063/5.0218997. J Chem Phys. 2024. PMID: 39282839

10

Adsorption of HF and HCl on the beta-AlF3 (100) surface.

Bailey CL, Wander A, Mukhopadhyay S, Searle BG, Harrison NM. Bailey CL, et al. Among authors: harrison nm. Phys Chem Chem Phys. 2008 May 28;10(20):2918-24. doi: 10.1039/b718733e. Epub 2008 Mar 19. Phys Chem Chem Phys. 2008. PMID: 18473040

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