Items where authors include "Catlow, CRA"

Article

Catlow, CRA, De Leeuw, NH orcid.org/0000-0002-8271-0545, Michaelides, A et al. (1 more author) (2023) Supercomputing modelling of advanced materials: preface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381 (2250). 20220252. ISSN 1364-503X

Silveri, F, Quesne, MG, Viñes, F et al. (3 more authors) (2022) The Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a Computational Study. The Journal of Physical Chemistry C, 125 (11). pp. 5138-5150. ISSN 1932-7447

Quesne, MG, Catlow, CRA and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) How bulk and surface properties of Ti₄SiC₃, V₄SiC₃, Nb₄SiC³ and Zr₄SiC₃ tune reactivity: A computational study. Faraday Discussions, 230. pp. 87-99. ISSN 1359-6640

Greer, AJ, Taylor, SFR, Daly, H et al. (5 more authors) (2021) Combined Experimental and Theoretical Study of the Competitive Absorption of CO2 and NO2 by a Superbase Ionic Liquid. ACS Sustainable Chemistry and Engineering, 9 (22). pp. 7578-7586. ISSN 2168-0485

Quesne, MG, Roldan, A, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2019) Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics, 21 (20). pp. 10750-10760. ISSN 1463-9076

Quesne, MG, Silveri, F, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2019) Advances in Sustainable Catalysis: A Computational Perspective. Frontiers in Chemistry, 7. 182. ISSN 2296-2646

Silveri, F, Quesne, MG, Roldan, A et al. (2 more authors) (2019) Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics, 21 (10). pp. 5335-5343. ISSN 1463-9076

Aniagyei, A, Dzade, NY, Tia, R et al. (3 more authors) (2018) Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics, 20 (45). pp. 28685-28698. ISSN 1463-9076

Quesne, MG, Roldan, A, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2018) Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics, 20 (10). pp. 6905-6916. ISSN 1463-9076

Kwawu, CR, Tia, R, Adei, E et al. (3 more authors) (2017) CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics, 19 (29). pp. 19478-19486. ISSN 1463-9076

Roldan, A, Hollingsworth, N, Roffey, A et al. (9 more authors) (2015) Bio-inspired CO₂ conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications, 51 (35). pp. 7501-7504. ISSN 1359-7345