J. M. D. MacElroy

University College Dublin — Ireland

Engineering · Physical Sciences

29h-index2.8kcitations90works0.02yr avg
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Research Topics

Phase Equilibria and Thermodynamics(17), TiO2 Photocatalysis and Solar Cells(13), Material Dynamics and Properties(12), Methane Hydrates and Related Phenomena(10), Advanced Photocatalysis Techniques(9)

Publications90 total

Silicon-bridged triphenylamine-based organic dyes for efficient dye-sensitised solar cells
Solar Energy·2017· 19 cited
Experimental and modelling studies of CO2/N2 mixture separations using amine functionalised silicas
Adsorption·2017· 6 cited
Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study
Catalysts·2017· 14 citedOpen Access
Atmospheric CO2 Capture via Temperature/Vacuum Swing Adsorption in SIFSIX-3-Ni
World Academy of Science, Engineering and Technology, International Journal of Chemical and Molecular Engineering·2017
Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells
International Journal of Photoenergy·2017· 9 citedOpen Access
ChemInform Abstract: Perspectives on Molecular Simulation of Clathrate Hydrates: Progress, Prospects and Challenges
ChemInform·2015· 1 cited
Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
Chemical Engineering Science·2014· 208 cited
Theoretical studies of separation of cis–trans isomers using dinuclear (Cu2+- and Zn2+-based) cryptates
Journal of Molecular Modeling·2014· 1 cited
Routes to visible light active C-doped TiO2 photocatalysts using carbon atoms from the Ti precursors
Journal of Photochemistry and Photobiology A Chemistry·2014· 28 citedOpen Access
Density functional theory calculations of catalytic mechanistic pathways for the formation of O<sub>2</sub>involving triazolylidene iridium complexes
New Journal of Chemistry·2014· 5 cited
Perspectives on atmospheric CO2 fixation in inorganic and biomimetic structures
Coordination Chemistry Reviews·2014· 69 cited
Towards the design of novel boron‐ and nitrogen‐substituted ammonia‐borane and bifunctional arene ruthenium catalysts for hydrogen storage
Journal of Computational Chemistry·2014· 10 citedOpen Access
Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen‐storage catalyst: A classical and <i>ab initio</i> molecular simulation study
Journal of Computational Chemistry·2014· 10 cited
Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study
Physical Chemistry Chemical Physics·2014· 35 citedOpen Access
The influence of Ti- and Si-doping on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water-splitting: Insights from experiment and first-principles calculations
Chemical Physics Letters·2013· 20 citedOpen Access
Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates
The Journal of Chemical Physics·2013· 61 citedOpen Access
Spatial distribution of adsorbed water layers at the TiO2 rutile and anatase interfaces
Chemical Physics Letters·2012· 29 cited
Evaluation of Microwave Plasma Sintering for the Fabrication of Dye Sensitized Solar Cell (DSSC) Electrodes
Journal of Nanoscience and Nanotechnology·2012· 9 cited
Effect of Doping (C or N) and Co-Doping (C+N) on the Photoactive Properties of Magnetron Sputtered Titania Coatings for the Application of Solar Water-Splitting
Journal of Nanoscience and Nanotechnology·2012· 11 cited
Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO<sub>2</sub>interfaces
Molecular Physics·2012· 28 citedOpen Access
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Frequent Co-authors

Niall J. English(25), S.-H. Suh(5), K. Ravindranathan Thampi(5), Ritwik S. Kavathekar(4), Pratibha Dev(4), Damian A. Mooney(3), José Antonio Gárate(3), Saurabh Agrawal(3), P. D. Gorman(3), Mahfujur Rahman(3), Frank D. Blum(2), Nigel A. Seaton(2), Shmulik P. Friedman(2), Donal F. O’Shea(2), Nitin Wadnerkar(2), R. Allen Waggoner(1), Karthik Raghavan(1), B. J. Murphy(1), Morad M. El‐Hendawy(1), M.J. Boyle(1)