ORCID as entered in ROS

Select Publications
2021, 'On the Nature of the Functional S-States in the Oxygen Evolving Centre of Photosystem II—What Computational Chemistry Reveals About the Water Splitting Mechanism', in Advances in Photosynthesis and Respiration, Springer International Publishing, pp. 81 - 103, http://dx.doi.org/10.1007/978-3-030-67407-6_3
,2025, 'Effectiveness of digital contact tracing interventions for COVID-19: A systematic scoping review', Public Health, 242, pp. 146 - 156, http://dx.doi.org/10.1016/j.puhe.2025.02.019
,2024, 'A bioinspired water oxidation catalyst that is ∼1/10th as active as the photosystem II oxygen evolving center at pH 7: a study of activity and stability factors', Dalton Transactions, 53, pp. 17783 - 17788, http://dx.doi.org/10.1039/d4dt02336f
,2023, 'Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance', ACS Applied Materials and Interfaces, 15, pp. 21364 - 21374, http://dx.doi.org/10.1021/acsami.2c22241
,2022, 'Towards a computational understanding of water oxidation at graphene-bound Mn
2022, 'The role of interlayer gases and surface asperities in compression-induced intermetallic formation in Ni/Al nanocomposites', Physical Chemistry Chemical Physics, 24, pp. 2909 - 2924, http://dx.doi.org/10.1039/d1cp03440e
,2021, 'Interaction of graphene, MnO
2021, 'Erratum: The prospects of developing a highly energy-efficient water electrolyser by eliminating or mitigating bubble effects (Sustainable Energy and Fuels (2021) 5 (1280-1310) DOI: 10.1039/D0SE01886D)', Sustainable Energy and Fuels, 5, pp. 3004, http://dx.doi.org/10.1039/d1se90039k
,2021, 'The prospects of developing a highly energy-efficient water electrolyser by eliminating or mitigating bubble effects', Sustainable Energy and Fuels, 5, pp. 1280 - 1310, http://dx.doi.org/10.1039/d0se01886d
,2021, 'Insights into the phenomenon of ‘bubble-free’ electrocatalytic oxygen evolution from water', Sustainable Energy and Fuels, 5, pp. 808 - 819, http://dx.doi.org/10.1039/d0se01633k
,2021, 'Electronic structure modelling of the edge-functionalisation of graphene by Mn
2020, 'Rationalizing the Geometries of the Water Oxidising Complex in the Atomic Resolution, Nominal S
2017, 'Vibrational intensities in the mobile block Hessian approximation', Physical Chemistry Chemical Physics, 19, pp. 6654 - 6664, http://dx.doi.org/10.1039/c6cp07498g
,2016, 'What computational chemistry and magnetic resonance reveal concerning the oxygen evolving centre in Photosystem II', Journal of Inorganic Biochemistry, 162, pp. 178 - 189, http://dx.doi.org/10.1016/j.jinorgbio.2016.04.009
,2016, 'Effect of concomitant oxidation and deprotonation of hydrated Mn centres in rationalising the FTIR difference silence of D1-Asp170 in Photosystem II', Journal of Inorganic Biochemistry, 155, pp. 101 - 104, http://dx.doi.org/10.1016/j.jinorgbio.2015.11.023
,2015, 'Thioxoethenylidene (CCS) as a bridging ligand', Organometallics, 34, pp. 328 - 334, http://dx.doi.org/10.1021/om5011319
,2014, 'What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?', Chemical Communications, 50, pp. 3187 - 3190, http://dx.doi.org/10.1039/c3cc49324e
,2011, 'On the unprecedented level of dinitrogen activation in the calix[4]arene complex of Nb(iii)', Dalton Transactions, 40, pp. 11267 - 11275, http://dx.doi.org/10.1039/c1dt11091h
,2009, 'Dinitrogen activation by fryzuk's [Nb(P
2016, 'Computational chemical studies on the oxygen evolving complex of photosystem II: A comparison of experimental/theoretical, structural, spectroscopic and substrate interaction results', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000431460400427&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
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