Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: A classical and ab initio molecular simulation study von Bandaru, Sateesh, English, Niall J., MacElroy, J. M. D.

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Dynamical and energetic properties of hydrogen and hydrogen-tetrahydrofuran clathrate hydrates von Gorman, Paul D, English, Niall J, MacElroy, J. M. D

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Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates von Cao, Huayu, English, Niall J, MacElroy, J M D

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Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells von Agrawal, Saurabh, English, Niall J, Thampi, K. Ravindranathan, MacElroy, J. M. D

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Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes von Garate, José-Antonio, English, Niall J, MacElroy, J M D

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Theoretical studies of the kinetics of methane hydrate crystallization in external electromagnetic fields von English, Niall J, MacElroy, J M D

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Mechanisms for thermal conduction in hydrogen hydrate von English, Niall J., Gorman, Paul D., MacElroy, J. M. D.

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Nanoscale Tubular Vessels for Storage of Methane at Ambient Temperatures von Kowalczyk, Piotr, Solarz, Lech, Do, D. D, Samborski, Adam, MacElroy, J. M. D

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Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells von Magner, Edmond, English, Niall J., Thampi, K. Ravindranathan, Yella, Aswani, MacElroy, J. M. D., Maji, Pathik, Surolia, Praveen K., Byrne, Owen, Dev, Pratibha, Rathi, Neelima, Lyons, Ciaran, Graetzel, Michael

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Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: an experimental and theoretical study von English, Niall J, Rahman, Mahfujur, Wadnerkar, Nitin, MacElroy, J M D

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Electrophoretic Deposition of Poly(3-decylthiophene) onto Gold-Mounted Cadmium Selenide Nanorods von Garate, José-Antonio, English, Niall J, Singh, Ajay, Ryan, Kevin M, Mooney, Damian A, MacElroy, J. M. D

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A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes von Agrawal, Saurabh, Dev, Pratibha, English, Niall J, Thampi, K. Ravindranathan, MacElroy, J. M. D

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Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates von Gorman, Paul D., English, Niall J., MacElroy, J. M. D.

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Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study von Garate, J.-A., English, Niall J., MacElroy, J. M. D.

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Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges von English, Niall J., MacElroy, J.M.D.

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Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage von Bandaru, Sateesh, English, Niall J., Phillips, Andrew D., MacElroy, J.M.D.

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Molecular dynamics simulations of microwave heating of water von English, Niall J., MacElroy, J. M. D.

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Experimental and modelling studies of CO2/N2 mixture separations using amine functionalised silicas von Tsalaporta, E., Brady, N., MacElroy, J. M. D.

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Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids von Kowalczyk, Piotr, MacElroy, J. M. D

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Structural and dynamical properties of methane clathrate hydrates von English, Niall J., Macelroy, J. M. D.

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