Peer Review Publications
Book Chapter
Kathleen O’Malley, Wiebke Reimann and Teresa Curtin. 2010. Chapt. 15. Recent Advances in the Preparation and Application of Mesoporous Aluminophosphate-Based Materials in "Pillared Clays and Related Catalysts". Ed.s A.Gil, S.A. Korili, R. Trujillano and M. A. Vicente. Springer NewYork, Dordrecht, Heidelberg, London.
ISBN 978-1-4419-6669-8 Link to Publisher
Peer-Reviewed Papers
2021
N.J. English
Electric-field-promoted photo-electrochemical production of hydrogen from water splitting, Journal of Molecular Liquids 342, 116949 (2021); DOI: 10.1016/j.molliq.2021.116949
Keshavarz, L., Ghaani, M.R., English, N.J.
The importance of precursors and modification groups of aerogels in CO2 capture, Molecules 26, 5023 (2021); DOI: 10.3390/molecules26165023
Ghaani, M.R., Catti, M., English, N.J.
In situ synchrotron x-ray diffraction studies of hydrogen-desorption properties of 2LiBH4–Mg2FeH6 composite, Molecules 26, 4853 (2021)
Futera, Z., English, N.J.
Water Breakup at Fe2O3-Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics, J. Phys. Chem. Lett. 12, 6818–6826 (2021)
Krishnan, Y., Bandaru, S., English, N.J.
Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4iron-phosphate surfaces: a first-principles study, Catal. Sci. Technol. 11, 4619–4626 (2021)
Gong, J., English, N.J., Pant, D., ...Protti, S., Zhang, T.
Power-to-X: Lighting the Path to a Net-Zero-Emission Future, ACS Sustainable Chemistry and Engineering 9, 7179–7181 (2021)
Liu, W.W., Jia, Y., Bandaru, S., ...English, N.J., Zhang, X.
Structural and Electronic Properties of MgO/TiO2Interfaces: A First-Principles Molecular-Simulation Study, J. Phys. Chem. C, 125, 10795–10802 (2021)
Keshavarz, L., Ghaani, M.R., MacElroy, J.M.D., English, N.J.
A comprehensive review on the application of aerogels in CO2-adsorption: Materials and characterisation, Chem. Eng. J. 412, 128604 (2021)
Sofianos, V.M., Lee, J., Silvester, D.S., ...English, N.J., Buckley, C.E.
Diverse morphologies of zinc oxide nanoparticles and their electrocatalytic performance in hydrogen production, J. Energy Chem., 56, 162–170 (2021)
Krishnan, Y., Ghaani, M.R., English, N.J.
Hydrogen and Deuterium Molecular Escape from Clathrate Hydrates: leaky Microsecond-Molecular-Dynamics Predictions, J. Phys. Chem. C, 125, 8430–8439 (2021)
Ghaani, M.R., Schicks, J.M., English, N.J.
A review of reactor designs for hydrogen storage in clathrate hydrates, App. Sci. 11, 1–16, 469 (2021)
Krishnan, Y., Ghaani, M.R., Desmedt, A., English, N.J.
Hydrogen inter-cage hopping and cage occupancies inside hydrogen hydrate: Molecular-dynamics analysis, App. Sci. 11, 1–11, 282 (2021)
English, N.J., Burnham, C.J.
Intra-cage structure, vibrations and tetrahedral-site hopping of H2 and D2 in doubly-occupied 51264 cages in sII clathrate hydrates from path-integral and classical molecular dynamics, App. Sci. 11, 1–9, 54 (2021)
2020
Ghaani, M.R., Takeya, S., English, N.J.
Hydrogen storage in propane-hydrate: Theoretical and experimental study, App. Sci. 10, 1–10, 8962 (2020)
Burnham, C.J., Futera, Z., Bačić, Z., English, N.J.
Hydrogen intramolecular stretch redshift in the electrostatic environment of type ii clathrate hydrates from Schrödinger equation treatment, App. Sci. 10, 1–13, 8504 (2020)
O'Carroll, D., English, N.J.
Self-ordering water molecules at TiO2interfaces: Advances in structural classification, J. Chem. Phys. 153, 064502 (2020)
Samanta, P.K., English, N.J.
Triplet Harvesting Using Two-Photon Absorption in Substituted Naphthalimides for Their Application as Heavy-Atom-Free Photosensitizers, J. Phys. Chem. C 124, 8178–8185 (2020)
Margineda, J., English, N.J.
Dynamical and structural properties of adsorbed water molecules at the TiO2 anatase-(1 0 1) surface: Importance of interfacial hydrogen-bond rearrangements, Chem. Phys. Lett. 743, 137164 (2020)
Sateesh, B., English, N.J.
First-principles study of the structural, electronic, magnetic properties of orthorhombic PrCuO3 perovskites, Chem. Phys. Lett. 743, 137166 (2020)
Bandaru, S., Saranya, G., Liu, W.W., English, N.J.
First-principles studies on α-Fe2O3 surface slabs and mechanistic elucidation of a g-C3N4/α-Fe2O3 heterojunction, Catal. Sci. Technol. 10, 1376–1384 (2020)
English, N.J.
Dynamical properties of organo lead-halide perovskites and their interfaces to titania: insights from Density Functional Theory, Heliyon 6, e03427 (2020)
O’Carroll, D., Martinez-Gonzalez, J.A., English, N.J.
Coherency spectral analysis of interfacial water at TiO2 surfaces, Molec. Simul., 2020; DOI: 10.1080/08927022.2020.1764951
Krishnan, Y., Byrne, A., English, N.J.
Vibrational spectra of a N719-chromophore/titania interface from empirical-potential molecular-dynamics simulation, solvated by a room temperature ionic liquid, J. Visual. Exper. 2020(155), e60539 (2020)
2019
Samanta, P.K., English, N.J.
Opto-electronic properties of stable blue photosensitisers on a TiO2 anatase-101 surface for efficient dye-sensitised solar cells, Chem. Phys. Lett. 731, 136624 (2019)
Byrne, A., Bringa, E.M., Del Pópolo, M.G., ...Galassi, V., English, N.J.
Mechanisms of iodide–triiodide exchange reactions in ionic liquids: A reactive molecular-dynamics exploration, Inter. J. Molec. Sci. 20, 1123 (2019)
Bandaru, S., Saranya, G., English, N.J., Yam, C., Chen, M.
Tweaking the electronic and optical properties of a-MoO3 by sulphur and selenium doping - A density functional theory study, Sci. Rep. 8, 10144 (2018)
Byrne, A., Krishnan, Y., English, N.J.
Ab Initio Molecular Dynamics Studies of the Effect of Solvation by Room-Temperature Ionic Liquids on the Vibrational Properties of a N719-Chromophore/Titania Interface, J. Phys. Chem. C 122, 26464–26471 (2018)
2018
Krishnan, Y., Byrne, A., English, N.J.
Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation, Energies 11, 2570 (2018)
S. Bandaru, G. Saranya, N.J. English, C. Yam and M. Chen
Tweaking the Electronic and Optical Properties of α-MoO3 by Sulphur and Selenium Doping – a Density Functional Theory Study
Scientific Reports 8, 101447
DOI:10.1038/s41598-018-28522-7
Natarajan, Thillai Sivakumar; Thampi, K. Ravindranathan; Tayade, Rajesh J.,
Visible light driven redox-mediator-free dual semiconductor photocatalytic systems for pollutant degradation and the ambiguity in applying Z-scheme concept
APPLIED CATALYSIS B-ENVIRONMENTAL, 227
Pages: 296-311
C.J. Burnham, Z.Futera and N.J. English
Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab-initio molecular dynamics
J. Chem. Phys. 148, 102323
DOI: 10.1063/1.4999909
James A Sullivan, Charles Marchant, Rory Herron
Co-SBA-15 catalysts in the hydrolysis ofNH3BH3 - Influences of Co precursors and catalyst pre-treatment.
Catalysis Communications, 107 :14-17
DOI Linf to full text
C. Lyons, P. Dev, P. Maji, N. Rathi, P.K. Surolia,O. Byrne, X. Xiao, N.J. English, E. Magner, J.M.D. MacElroy, K.R Thampi
Silicon-bridged triphenylamine-based organic dyes for efficient dye-sensitised solar cells
Solar Energy 160, 64-75
DOI: 10.1016/j.solener.2017.11.070
A Byrne and N.J. English
A Systematic Study via ab-initio MD of the effect solvation by Room-Tem- perature Ionic Liquid has on the structure of a Chromophore-Titania Interface, Comput. Mater.
Sci. 141, 193-206
2017
L. del Rosso, M. Celli, D. Colognesi, S. Rudic, N.J. English, C.J. Burnham and L.Ulivi
Dynamics of hydrogen guests in ice XVII nanopores
Phys. Rev. Mater. 1, 065602
DOI: 10.1103/PhysRevMaterials.1.065602
Newell, Anthony Thampi, K. Ravindranathan
Novel amorphous aluminum hydroxide catalysts for aluminum-water reactions to produce H-2 on demand INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42,
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42
Pages: 23446-23454
J. Grossi, J.J. Kohanoff, N.J. English, E.M. Bringa and M.G. Del P�polo
On the Mechanism of the Iodide�Triiodide Exchange Reaction in a Solid-State Ionic Liquid
J. PhysChem. B, 121(26), 6436-6441
DOI: 10.1021/acs.jpcb.7b01034
S. Bandaru, N.J. English, A.D. Phillips and J.M.D. MacElroy
Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study
Catalysts 2017, 7594869 (4 May 2017) - invited to special issue on ruthenium catalysts
DOI: 10.3390/catal7050140
James A Sullivan, Rory Herron and Andrew D Phillips
Towards an understanding of the beneficial effect of mesoporous materials on dehydrogenation characteristics of NH3BH3
Applied Catalysis B: Environmental, 201: 182-188
C. Lyons, N. Rathi, P. Dev, O. Byrne, P.K. Surolia, P. Maji, J.M.D. MacElroy, A. Yella, M. Gr�tzel, N.J. English, E. Magner and K.R. Thampi
Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells
Int. J. Photo-Energy 2017, 7594869 (4 May 2017) - invited to special issue on nano-structured solar cells
DOI: 10.1155/2017/7594869
Z. Futera and N.J. English
Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations
J. Phys. Chem. C, 121(12), 6701-6711 (16 Mar 2017)
DOI: 10.1021/acs.jpcc.6b12803
Z. Futera, M. Celli, L. del Rosso, C.J. Burnham, L. Ulivi and N.J. English
Vibrational modes of hydrogen hydrates an ab-initio molecular-dynamics and Raman-spectra study J. Phys. Chem. C, 121(7), 3690-3696 (8 Feb2017)
J. Phys. Chem. C, 121(7), 3690-3696 (8 Feb2017)
DOI: 10.1021/acs.jpcc.6b11029
C.J. Burnham, Z. Futera and N.J. English
Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects Phys. Chem. Chem. Phys., 19, 717-728 (Jan 2017)
Phys. Chem. Chem. Phys. 19, 717-728 (Jan 2017)
DOI: 10.1039/C6CP06531G
2016
Z. Futera and N.J. English
Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces
J. Chem. Phys. 145, 204706 (29 Nov 2016)
DOI: 10.1063/1.4967520
Z. Futera and N.J. English
Electric-Field Effects on Adsorbed-Water Structural and Dynamical Properties at Rutile- and Anatase- TiO2 Surfaces
J. Phys. Chem. C 120(35), 19603-19612 (25 Aug 2016)
DOI: 10.1021/acs.jpcc.6b01907
C.J. Burnham and N.J. English
Free-energy calculations of the inter-cage hopping barriers of hydrogen molecules in clathrate hydrates
J. Phys. Chem. C 120, 16561-16567 (18 July 2016)
DOI: 10.1021/acs.jpcc.6b06524
Brennan, Lorcan J.; Surolia, Praveen K.; Rovelli, Lorenzo; et al.,
Electrophoretic separation and deposition of metal-graphene nanocomposites and their application as electrodes in solar cells
RSC ADVANCES, 6
Pages: 64097-64109
C.J. Burnham and N.J. English
Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models
J. Chem. Phys. 144(16), 164503 (26 Apr 2016)
DOI: 10.1063/1.4947039
C.J. Burnham and N.J. English
Librational dynamics in water, sI and sII clathrate hydrates and ice Ih: molecular-dynamics insights
J. Chem. Phys., 144(5), 051101 (2 Feb 2016)
A. Byrne, N.J. English, U. Schwingenschl�gl and D.F. Coker
Dispersion and solvation effects on the structure and dynamics of N719 dye adsorbed to anatase-titania-101 surfaces in room-temperature ionic liquids: an ab initio molecular simulation study
J. Phys. Chem. C, 120(1), 21-30 (Jan 2016)
DOI: 10.1021/acs.jpcc.5b08964
N.J. English
Diffusivity and mobility of adsorbed water layers at TiO2 rutile and anatase interfaces
Crystals, 6, 1 (Jan 2016)
2015
Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
Niall J. English and J.M.D MacElroy (2015) Chemical Engineering Science, 121: 133-156
DOI: 10.106/j.ces.2014.07.047 [online publication 01/08/2014] Journal Link
M. Caffrey, D. Li, P.J. Stansfeld, M.S.P. Sansom, A. Keogh, L. Vogeley, N. Howe, P. Fromme, R. Fromme, S. Basu, I. Grotjohann, C. Kupitz, K. Rendek, U. Weierstall, N.A. Zatsepin, V. Cherezov, W. Liu, S. Bandaru, N.J. English, C. Gati, A. Barty, O. Yefanov, H. Chapman, K. Diederichs, M. Messerschmidt, S. Boutet, G.J. Williams ant M.M. Seibert
Ternary structure reveals mechanism of a membrane diacylglycerol kinase
Nature Comm. 6, 10140 (17 Dec 2015)
N.J. English
Electric-field-controlled semiconductor nanorod assembly in solution: mechanistic insights from non-equilibrium molecular dynamics
Canad. J. Chem., 93(8), 888-890 (Aug 2015) (invited to John Ripmeester special issue)
M.M. El-Hendawy, T.A. Fayed, M.K. Awad, N.J. English, S.E.H. Etaiw and A.B. Zaki
Photophysics, Photochemistry and Thermal Stability of Diarylethene-Containing Benzothiazolium Species, J. Photochem
Photobiol. A: Chem., 301, 20-31 (15 Mar 2015)
DOI: 10.1016/j.jphotochem.2014.12
Byrne, Owen; Coughlan, Aoife; Surolia, Praveen K.; et al.
Succinonitrile-based solid-state electrolytes for dye-sensitised solar cells
PROGRESS IN PHOTOVOLTAICS 23
Pages: 417-427
Meng, Ke; Surolia, Praveen K.; Byrne, Owen; et al.
Quantum dot and quantum dot-dye co-sensitized solar cells containing organic thiolate-disulfide redox electrolyte, JOURNAL OF POWER SOURCES 275
JOURNAL OF POWER SOURCES 275
Pages: 681-687
Meng, Ke; Chen, Gang; Thampi, K. Ravindranathan
Metal chalcogenides as counter electrode materials in quantum dot sensitized solar cells: a perspective JOURNAL OF MATERIALS CHEMISTRY A 3,
JOURNAL OF MATERIALS CHEMISTRY A 3
Pages: 23074-23089
Sheehan, S.; Surolia, P. K.; Byrne, O.; et al.
Flexible glass substrate based dye sensitized solar cells
SOLAR ENERGY MATERIALS AND SOLAR CELLS, 132
Pages: 237-244
2014
Meng, Ke; Thampi, K. Ravindranathan
Efficient Quasisolid Dye- and Quantum-Dot-Sensitized Solar Cells Using Thiolate/Disulfide Redox Couple and CoS Counter Electrode
ACS APPLIED MATERIALS & INTERFACES 6
Pages: 20768-20775
Byrne, Owen; Ahmad, Iftikhar; Surolia, Praveen K.; et al.
The optimisation of dye sensitised solar cell working electrodes for graphene and SWCNTs containing quasi-solid state electrolytes
SOLAR ENERGY 110
Pages: 239-246
Routes to visible light active C-doped TiO2 photocatalysts using carbon atoms from the Ti precursors
James A. Sullivan, Elaine M. Neville, Rory Herron, K Ravinandrathan Thampi, J.M. Donal MacElroy (2014) Journal of Photochemistry and Photobiology A: Chemistry, 289:60-65
DOI:10.1016/j.jphotochem.2014.05.009 [published 01/09/2014] Journal Link
A C-13-NMR study of azacryptand complexes
By: Wild, Aljoscha A. C.; Fennell, Kevin; Morgan, Grace G.; et al.
DALTON TRANSACTIONS Volume: 43 Issue: 36 Pages: 13557-13562 Published: SEP 28 2014
Theoretical studies on separation of cis–trans isomers using dinuclear metal (Cu+2 and Zn+2) cryptates
S. Bandaru, N.J. English and J.M.D. MacElroy (2014) Journal of Molecular Modeling, 20:2328
DOI: 10.1007/s00894-014-2328-z [online publication 27/06/2014] Journal Link
Density functional theory calculations of catalytic mechanistic pathways for the formation of O2 involving Triazolylidene Iridium Complexes
S. Bandaru, N.J. English and J.M.D. MacElroy (2014) New Journal of Chemistry, 38:4060-4070
DOI:
10.1039/C4NJ00321G [online publication 28/05/2014] Journal Link
Influence of microwave plasma pre-treatments of TiO2 electrodes on dye-sensitized solar cell efficiencies
Stephen Sheehan, K. Ravindranathan Thampi, Denis P. Dowling (2014) Journal of Electroanalytical Chemistry, 725: 12-18
DOI: 10.1016/j.jelechem.2014.04.024 [online publication 10/05/2014] Journal Link
BaTiO3 photoelectrodes for CdS quantum dot sensitized solar cells
Ke Meng, Praveen K. Surolia and K. Ravindranathan Thampi (2014) Journal of Materials Chemistry A, 2 (26): 10231-10238
DOI:
10.1039/C4TA00877D [online publication 14/04/2014] Journal Link
Persepctives on atmospheric CO2 fixation in inorganic and biomimetic structures
Niall J English, Morad M El-Hendawy, Damian A. Mooney, J.M.D. MacElroy (2014) Coordination Chemistry Reviews, 269: 85-95
DOI:
10.1016/j.ccr.2014.02.015 [online publication 28/02/2014] Journal Link
Photo-active and Dynamical Properties of Hematite (Fe2O3)-Water Interfaces: An Experimental and Theoretical Study
N.J. English, M. Rahman, N. Wadnerkar, and J.M.D. MacElroy (2014) PhysChemChemPhys, 16: 14445-14454
DOI:
10.1039/C3CP54700K [online publication 14/02/2014] Journal Link
Beta-Diketiminato Complexes of Groups 3 to 5
A.D. Phillips (2014) Royal Chemical Society: Specialist Periodical Reports: Organo-metallic Chemistry, 39, 72-147
DOI:
10.1039/9781849737692-00072
Low toxicity functionalised imidazolium salts for task specific ionic liquid electrolytes in dye-sensitised solar cells: a step towards less hazardous energy production
Mukund Ghavre, Owen Byrne, Lena Altes, Praveen K. Surolia, Marcel Spulak, Brid Quilty, K. Ravindranathan Thampi and Nicholas Gathergood (2014) Green Chemistry, 16 (4): 2252-2265
DOI: 10.1039/C3GC42393J [online publication 07/02/2014] Journal Link
Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage
Sateesh Bandaru, Niall J. English, Andrew D. Phillips, J.M.D. MacElroy (2014) Journal of Computational Chemistry, 35 (12): 891-903
DOI:
10.1002/jcc.23534 [online publication 05/02/2014] Journal Link
Phase-transition-driven growth of compound semiconductor crystals from ordered metastable nanorods
R. Mainz, A. Singh, S. Levcenko, M. Klaus, C. Genzel, K. M. Ryan & T. Unold (2014) Nature Communications, 5: 3133
DOI:
doi:10.1038/ncomms4133 [online publication 22/01/2014] Journal Link
Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: A classical and ab initio molecular simulation study
Sateesh Bandaru, Niall J English, J.M.D MacElroy (2014) Journal of Computational Chemistry, 35 (9): 683 - 691
DOI:
10.1002/jcc.23514 [online publication 04/01/2014] Journal Link
The influence of Ti- and Si-doping on the structure, morphology and photo-response properties of a-Fe2O3 for efficient water-splitting: Insights from experiment and first-principles calculations
Mahfujur Rahman, Nitin Wadnerkar, Niall J. English, J.M.D. MacElroy (2014) Chemical Physics Letters, 592: 242-246
DOI:
10.1016/j.cplett.2013.12.021 [online publication 19/12/2013] Journal Link
Probing the redox states at the surface of electroactive nanoporous NiO thin films
Andrea G. Marrani, Vittoria Novelli, Stephen Sheehan, Denis P. Dowling and Danilo Dini (2014) ACS Applied Materials and Interfaces, 6 (1): 143-152
DOI:
10.1021/am403671h [online publication 10/12/2013] Journal link
Serendipity following attempts to prepare C-doped rutile TiO2
James A. Sullivan, Elaine M. Neville, Julia Ziegler, J. M. Don MacElroy and K. Ravindranathan Thampi (2014) Applied Catalysis A: General, 470: 434-441
DOI:
10.1016/j.apcata.2013.11.024 [online publication 27/11/2013] Journal Link
Fabrication of Efficient NiO Photocathodes Prepared via RDS with Novel Routes of Substrate Processing for p-Type Dye-Sensitized Solar Cells
Muhammad Awais, Elizabeth Gibson, Johannes G. Vos, Denis P. Dowling, Anders Hagfeldt and Danilo Dini (2014) ChemElectroChem, 1 (2): 384-391
DOI:
10.1002/celc.201300178 [online publication 20/11/2013] Journal Link
Bimetallic Iridium–Carbene Complexes with Mesoionic Triazolylidene Ligands for Water Oxidation Catalysis
Ana Petronilho, James A. Woods, Stefan Bernhard and Martin Albrecht (2014) European Journal of Inorganic Chemistry, 4: 708-714
DOI:
10.1002/ejic.201300843 [online publication 30/08/2013] Journal Link
2013
Synthesis, Characterization and Reactivity of the First Osmium β-Diketiminato Complexes and Application in Catalysis
Schreiber, D.F., O'Connor, C., Grave, C., Müller-Bunz, H., Scopelliti, R., Dyson, P. J., Phillips, A.D. (2013) Organometallics, 32 (24): 7345-7356
DOI:
10.1021/om400875r [online publication 27/11/2013] Journal Link
Highly efficient broadband ultrafast plasmonics
Brian Ashall, José Francisco López-Barberá, Éadaoin McClean-Ilten, and Dominic Zerulla (2013) Optics Express, 21 (22): 27383-27391
DOI: 10.1364/OE.21.027383 [published 04/11/2013] Journal Link
Efficient CdS quantum dot sensitized solar cells made using novel Cu2S counter electrode
Ke Meng, Praveen K. Surolia, Owen Byrne, K. Ravindranathan Thampi (2014) Journal of Power Sources, 248: 218-223
DOI: 10.1016/j.jpowsour.2013.09.004 [online publication 21/09/2013] Journal Link
Colloidal synthesis of homogeneously alloyed CdSexS1−x nanorods with compositionally tunable photoluminescence
Singh, S. Singh, A. Palaniappanan, K. Ryan, K. M. (2013) Chemical Communications, 49: 10293-10295
DOI:
10.1039/C3CC45497E [online publication 10/09/2013] Journal Link
Visible light active C-doped titanate nanotubes prepared via alkaline hydrothermal treatment of C-doped nanoparticulate TiO2: Photo-electrochemical and photocatalytic properties
Elaine M. Neville, J.M. Don MacElroy, K. Ravindranathan Thampi, James A. Sullivan (2013) Journal of Photochemistry and Photobiology A: Chemistry, 267: 17-24.
DOI: 10.1016/j.jphotochem.2013.06.008 [online publication 24/06/2013] Journal Link
Compositionally Tunable Photoluminescence Emission in Cu2ZnSn(S1−xSex)4 Nanocrystals
Singh, A., Singh, S., Levcenko, S., Unold, T., Laffir, F., Ryan, K. M. (2013) Angewandte Chemie International Editio, 52 (35): 9120-9124
DOI:
10.1002/anie.201302867 [online publication 08/06/2013] Journal Link
Effect of space linkers in dinuclear copper cryptates on the efficiency of atmospheric CO2 uptake: a DFT study
Morad M. El-Hendawy, Sateesh Bandaru, Niall J. English and Damian A. Mooney (2013) Catalysis Science & Technology, 3: 2234-2243
DOI:
10.1039/C3CY20608D [online publication 31/05/2013] Journal Link
Optimisation of Ruthenium Dye Sensitised Solar Cells Efficiency via Sn Diffusion into the TiO2 Mesoporous Layer
Codrin Andrei and Dominic Zerulla (2013) PLoS One, 8(5): e63923.
DOI: 10.1371/journal.pone.0063923 [published online 21/05/2013] Journal Link
Colloidal Synthesis of Cu2SnSe3Tetrapod Nanocrystals
Jianjun Wang, Ajay Singh, Pai Liu, Shalini Singh, Claudia Coughlan, Yina Guo, and Kevin M Ryan (2013) J. Am. Chem. Soc., 135 (21): 7835−7838
DOI: 10.1021/ja403083p [published 10/05/2013] Journal Link
Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole
M.K. Awad, T.A. Fayed, S.H. Etaiw , M.M. El-Hendawy and N.J. English (2013)
Photochemical & Photobiological Sciences, 12 (7): 1220-1231
DOI:
10.1039/C3PP25367H [published online 08/05/2013] Journal Link
Crystallization of Semiconductor Nanorods into Perfectly Faceted Hexagonal Superstructures
Ajay Singh, Kevin M. Ryan (2013) Particle and Particle Systems Characterisation In Press
DOI: 10.1002/ppsc.201300008 [online publication: 24/04/2013] Journal Link
Atomically Abrupt Silicon–Germanium Axial Heterostructure Nanowires Synthesized in a Solvent Vapor Growth System
Hugh Geaney, Emma Mullane, Quentin M. Ramasse, and Kevin M. Ryan (2013) Nano Letters, 13 (4):1675–1680
DOI: 10.1021/nl400146u [online publication 21/03/2013] Journal Link
Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates
H. Cao, N.J. English and J.M.D. MacElroy (2013) Journal of Chemical Physics,138 (9): 094507
DOI: 10.1063/1.4793468 [online publication: 07/03/2013] Journal Link
Imidazolium and Pyridinium Ionic Liquids from Mandelic Acid Derivatives: Synthesis and Bacteria and Algae Toxicity Evaluation
Sónia P. M. Ventura, Monika Gurbisz, Mukund Ghavre, Fábio M. M. Ferreira, Fernando Gonçalves, Ian Beadham, Brid Quilty, João A. P. Coutinho, and Nicholas Gathergood (2013) ACS Sustainable Chemistry and Engineering, 1 (4): 393–402
DOI: 10.1021/sc3001299 [online publication 27/02/2013] Journal Link
Systematic Study into the Synthesis and Shape Development in Colloidal CuInxGa1−xS2 Nanocrystals
Claudia Coughlan, Ajay Singh, and Kevin M. Ryan (2013) Chem. Mater., 25 (5):653–661
DOI: 10.1021/cm302597x [online publication 18/02/2013] Journal Link
Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods
Morad M. El-Hendawy, Niall J. English & Damian A. Mooney (2013) Journal of Molecular Modeling, 19(6):
2329-2334
DOI: 10.1007/s00894-013-1773-4 [online publication 08/02/2013] Journal Link
Magnetic-Plasmonic Dual Modulated FePt-Au Ternary Heterostructured Nanorods as a Promising Nano-Bioprobe
Yong Zhang,* Qian Wang, Brian Ashall, Dominic Zerulla, and Gil U Lee (2013) Advanced Materials, 25 (4): 502-502
correction to DOI: 10.1002/201103991 [online publication 18/01/2013]
Achieving enhanced DSSC performance by microwave plasma incorporation of carbon into TiO2 photoelectrodes
Binh H.Q. Dang, Don MacElroy, Denis P. Dowling (2013) Applied Surface Science, 275, 289-294
DOI: 10.1016/j.apsusc.2012.12.121 [online publication 29/12/2012] Journal Link Open Access Link
Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine-Donor Dyes on Titania for Dye-Sensitized Solar Cell
Pratibha Dev, Saurabh Agrawal and Niall J. English (2013) Journal of Physical Chemistry A, 117 (10): 2114-2124
DOI: 10.1021/jp306153e [online publication 13/12/2012] Journal Link
Fabrication of noble metal-semiconductor hybrid nanostructures using phase transfer
Tanushree Bala, Ajay Singh, Ambarish Sanyal, Catriona O’Sullivan, Fathima Laffir, Claudia Coughlan, and Kevin M. Ryan (2013) Nano Research, 6 (2): 121-130
DOI: 10.1007/s12274‐013‐0287‐9 online publication [12/12/2012] Journal Link
Dye sensitised solar cells with nickel oxide photocathodes prepared via scalable microwave sintering
Elizabeth A. Gibson, Muhammad Awais, Danilo Dini, Denis P. Dowling, Mary T. Pryce, Johannes G. Vos, Gerrit Boschloof and Anders Hagfeldt (2012) Physical Chemistry Chemical Physics, 15 (7): 2411 - 2420
10.1039/C2CP43592F [online publication: 06/12/2012] Journal Link Open Access Link
Electrochemical characterization of NiO electrodes deposited via a scalable powder microblasting technique
Muhammad Awais, Danilo Dini, J.M. Don MacElroy, Yvonne Halpin, Johannes G. Vos, Denis P. Dowling (2013) Journal of Electroanalytical Chemistry, 689: 185-192
DOI: 10.1016/j.jelechem.2012.11.025 [online publication 01/12/2012] Journal Link Open Access Link
Spray-deposited NiOx films on ITO substrates as photoactive electrodes for p-type dye-sensitized solar cells
Muhammad Awais, Denis D. Dowling, Mahfujur Rahman, Johannes G. Vos, Franco Decker, Danilo Dini (2013) Journal of Applied Electrochemistry, 43:191–197
DOI: 10.1007/s10800-012-0506-1 [online publication 30/11/2012] Journal Link Open Access Link
Highly Ordered Nanorod Assemblies extending over device scale areas and in controlled multilayers by Electrophoretic Deposition
A.J. Singh, N.J. English, and K.M. Ryan (2013) Journal of Physical Chemistry B, 117 (6):1608-1615
DOI: 10.1021/jp305184n [online publication 26/10/2012] Journal Link
Porous “sponge-like” anatase TiO2 via polymer templates: synthesis, characterization, and performance as a light-scattering material
Lukasz Szymanski, Praveen Surolia, Owen Byrne, K. Ravindranathan Thampi and Cosima Stubenrauch (2013) Colloid and Polymer Science, 219 (4): 805-815
DOI: 10.1007/s00396-012-2792-x [online publication 19/09/2012] Journal Link
Tethering of Dinuclear Complexes to SBA-15 and Their Application in CO2 Hydrogenation
Grace G. Morgan, Kevin Fennell, M. Jhansi L. Kishore, James A. Sullivan (2013) ChemCatChem, 5 (4): 951-958
DOI: 10.1002/cctc.201200167 [online publication 07/08/2012] Journal Link Open Access Link
2012
Resonance-Raman microspectroscopy for quality assurance of dye-sensitized NiOx films with respect to dye desorption kinetics in water
Maximilian Brautigam, Martin Schulz, Jane Inglis, Jurgen Popp, Johannes G. Vos and Benjamin Dietzek (2012) Physical Chemistry Chemical Physics, 14 (43): 15185-90
DOI: 10.1039/c2cp42938a [published: 21/11/2012] Journal Link
Growth of Crystalline Copper Silicide Nanowires in High Yield within a High Boiling Point Solvent System
Hugh Geaney, Calum Dickinson, Colm O’Dwyer, Emma Mullane, Ajay Singh, and Kevin M. Ryan (2012) Chemistry of Materials, 24 (22): 4319–4325
DOI: 10.1021/cm302066n [published 29/10/2012] Journal Link
Application of β-Diketiminato-Arene Substituted Ru(II) Complexes in Highly Efficient H2 Decoupling of B-N Substrates
Dominique F. Schreiber, Crystal O’Connor, Christian Grave, Yannick Ortin, Helge Müller-Bunz, and Andrew D. Phillips (2012) ACS Catalysis, 2, 2505–2511
DOI: 10.1021/cs300499d [online publication 18/10/2012] Journal Link
Polarization dependant scattering as a tool to retrieve the buried phase information of surface plasmon polaritons
S. Crosbie, E. McClean, and D. Zerulla (2012) Applied Physics Letters, 101, 161603
DOI: 10.1063/1.4761476 [online publication 17/10/2012] Journal Link
Spatial distribution of water monolayers at the TiO2 rutile and anatase interfaces
Ritwik S. Kavathekar, Niall J. English and J.M.D. MacElroy (2012) Chemical Physics Letters, 554, 102-106
DOI: 10.1016/j.cplett.2012.10.004 [online publication 17/10/2012] Journal Link
Diffusion and Interactions of Carbon Dioxide and Oxygen in the Vicinity of the Active Site of Rubisco: Molecular Dynamics and Quantum Chemical Studies
Morad M. El-Hendawy, José-Antonio Garate, Niall J. English, Stephen O’Reilly, Damian A. Mooney (2012) Journal of Chemical Physics,137 (14): 145103
DOI: 10.1063/1.4757021 [online publication 09/10/2012] Journal Link
Wavelength dependent photocatalytic H2 generation using iridium–Pt/Pd complexes
Suraj Soman, Gurmeet Singh Bindra, Avishek Paul, Robert Groarke, Jennifer C. Manton, Finn M. Connaughton, Martin Schulz, Danilo Dini, Conor Long, Mary T. Pryce and Johannes G. Vos (2012) Dalton Transactions, 41, 12678-12680
DOI: 10.1039/C2DT32028B [online publication 06/09/2012] Journal Link
Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study
Kevin A. McDonnell, Niall J. English, Mahfujur Rahman, and Denis P. Dowling (2012) Physical Review B, 86, 115306
DOI: 10.1103/PhysRevB.86.115306 [published 05/09/2012] Journal Link
Photo-induced Charge Separation across the Graphene−TiO2 Interface Is Faster than Energy Losses: A Time-Domain ab initio Analysis
Run Long, Niall J. English, and Oleg V. Prezhdo (2012) JACS, 134(34): 14238-14248
DOI: 10.1021/ja3063953 [published 10/08/2012]
Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells
Saurabh Agrawal, Niall J. English, K. Ravindranathan Thampi and J. M. D. MacElroy (2012) PhysChemChemPhys.,
14,12044–12056
DOI: 10.1039/C2CP42031G [online publication 31/07/2012] Journal Link
Carbon Doped TiO2 and Carbon, Tungsten Co-Doped TiO2 Through Sol-Gel Processes in the Presence of Melamine Borate: Reflections Through Photocatalysis
Elaine Neville, Michael Mattle, David Loughrey, Bashyam Rajesh, Mahfujur Rahman, JM Don MacElroy, James Sullivan, K. Ravindranathan Thampi (2012) Journal of Physical Chemistry C,116 (31):16511–16521
DOI: 10.1021/jp303645p [online publication 13/07/2012] Journal Link Open Access Link
Assembly of CuIn1‑xGaxS2 Nanorods into Highly Ordered 2D and 3D Superstructures
Ajay Singh, Claudia Coughlan, Fathima Laffir, and Kevin M. Ryan (2012) ACS Nano,
6 (8): 6977–6983
DOI: 10.1021/nn301999b [online publication 05/07/2012] Journal Link
Mesoionic oxides: facile access from triazolium salts or triazolylidene copper precursors, and catalytic relevance
Ana Petronilho, Helge Muller-Bunz and Martin Albrecht (2012) Chemical Communications, 48 (52): 6499–6501
DOI: 10.1039/c2cc32843g [published 04/07/2012] Journal Link
Evaluation of Microwave Plasma Sintering for the Fabrication of Dye Sensitized Solar Cell (DSSC) Electrodes
Dembele, A., Rahman, M., MacElroy, J. M. D., Dowling, D. P. (2012) Journal of Nanoscience and Nanotechnology, 12 (6): 4769-4774
DOI: 10.1166/jnn.2012.4927 [published June 2012]
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
Rahman, M., Dang, B. H. Q., McDonnell, K., MacElroy, J. M. D., Dowling, D. P. (2012) Journal of Nanoscience and Nanotechnology, 12 (6): 4729-4735
DOI: 10.1166/jnn.2012.4897 [published June 2012]
The role of bridging ligand in hydrogen generation by photocatalytic Ru/Pd assemblies
Gurmeet. S. Bindra, Martin Schulz, Avishek Paul, Robert Groarke, Suraj Soman, Jane L. Inglis, Wesley R. Browne, Michael Pfeffer, Sven Rau, Brian J. MacLean, Mary.T. Pryce and Johannes. G. Vos (2012) Dalton Transactions, 41, 13050-13059
DOI: 10.1039/C2DT30948C [online publication 18/06/2012] Journal Link
Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes
Pratibha Dev, Saurabh Agrawal, and Niall J. English (2012) Journal of Chemical Physics, 136, 224301
DOI: 10.1063/1.4725540 [online publication 08/06/2012] Journal Link
Photolytic water oxidation catalyzed by a molecular carbene iridium complex
Ana Petronilho, Mahfujur Rahman, James A. Woods, Haris Al-Sayyed, Helge Müller-Bunz, Don J MacElroy, Stefan Bernhard and Martin Albrecht (2012) Dalton Transactions, 41, 13074–13080
DOI: 10.1039/C2DT30403A [online publication 16/05/2012] Journal Link
Electrocatalytic Pathways towards sustainable fuel production from water and CO2
Jane Inglis, Brian J. MacLean, Mary T. Pryce, Johannes G. Vos (2012) Coordination Chemistry Reviews,
256 (21-22): 2571–2600
DOI: 10.1016/j.ccr.2012.05.002 [online publication 14/05/2012] Journal Link
High Density Growth of Indium seeded Silicon Nanowires in the Vapor phase of a High Boiling Point Solvent
Hugh Geaney, Tadhg Kennedy, Calum Dickinson, Emma Mullane, Ajay Singh, Fathima Laffir, and Kevin M. Ryan (2012) Chemistry of Materials, 24 (11): 2204–2210.
DOI: 10.1021/cm301023j [online publication 07/05/2012] Journal Link
Band gap engineering of (N, Si)-codoped TiO2 from hybrid density functional theory calculations
Run Long and Niall J English (2012) New Journal of Physics, 14, 053007 DOI:10.1088/1367-2630/14/5/053007 [online publication 07/05/2012]
Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces
Niall J. English, Ritwik S. Kavathekar and J.M.D. MacElroy (2012) Molecular Physics, In Press
DOI: 10.1080/00268976.2012.683888 [online publication 12/04/2012] Journal Link Open Access Link
On the mechanism of atmospheric CO2 fixation into the dinuclear cryptate cavity
Morad M. El-Hendawy, Niall J. English, Damian A. Mooney (2012) Inorganic Chemistry, 51 (9): 5282–5288
DOI: 10.1021/ic300224w [online publication: 11/04/2012] Journal Link Open Access Link
Evaluation of microwave plasma oxidation treatments for the fabrication of photoactive un-doped and carbon-doped TiO2 coatings
Binh H. Q. Dang, Mahfujur Rahman, Don MacElroy, and Denis P. Dowling (2012) Journal of Surface & Coatings Technology, 206 (19–20): 4113–4118
DOI:
10.1016/j.surfcoat.2012.04.003 [online publication 09/04/2012] Journal Link Open Access Link
An Insight into the 3D Architecture and Quasicrystal Symmetry of Multilayer Nanorod Assemblies from Moiré Interference Patterns
Ajay Singh, Calum Dickinson, and Kevin M. Ryan (2012) ACS Nano, 6 (4): 3339–3345
DOI: 10.1021/nn300331x [published online 12/03/3012] Journal Link
The role of the bridging ligand in photocatalytic supramolecular assemblies for the reduction of protons and carbon dioxide
Martin Schulz, Michael Karnahl, Matthias Schwalbe, Johannes G. Vos (2012) Coordination Chemistry Reviews, 256 (15-16):1682-1705
DOI:10.1016/j.ccr.2012.02.016 [published online 28/02/2012] Journal Link
Effect of Water during the Quantitation of Formate in Photocatalytic Studies on CO2 Reduction in Dimethylformamide
Avishek Paul, Damian Connolly, Martin Schulz, Mary T. Pryce, and Johannes G. Vos (2012) Inorganic Chemistry, 51 (4): 1977-1979
DOI:10.1021/ic200633a [published online 01/02/2012] Journal Link
Colloidal Synthesis of Wurtzite Cu2ZnSnS4 Nanorods and Their Perpendicular Assembly
Ajay Singh, Hugh Geaney, Fathima Laffir, and Kevin M. Ryan (2012) Journal of the American Chemical Society, 134, 2910−2913.
DOI: 10.1021/ja2112146 [published online 30/01/2012] Journal Link
Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates
Paul D. Gorman, Niall J. English, and J. M. D. MacElroy (2012) Journal of Chemical Physics 136, 044506
DOI:
10.1063/1.3677188 [published online 24/01/2012] Journal Link Open Access Link
Mechanisms for Thermal Conduction in Hydrogen Hydrate
Niall J. English, Paul D. Gorman and J.M.D. MacElroy.(2012) Journal of Chemical Physics 136, 044501
DOI: 10.1063/1.3677189 [published online 23/01/2012] Journal Link Open Access Link
2011
Controlled semiconductor nanorod assembly from solution: influence of concentration, charge and solvent nature
Ajay Singh, Robert D. Gunning, Shafaat Ahmed, Christopher A. Barrett, Niall J. English, José-Antonio Garate and Kevin M. Ryan (2012) J Materials Chemistry, 22, 1562-1569
DOI: 10.1039/C1JM14382D [published online 29/11/2011] Journal Link
Influence of the physical, structural and chemical properties on the photoresponse property of magnetron sputtered TiO2 photoanodes in the photoelectrochemical cell for the application of water splitting
M. Rahman, J. M. D. MacElroy and D. P. Dowling. 2011 J. Nanoscience and Nanotechnology, 11, 8642-8651
DOI:10.1166/jnn.2011.3458 [Accepted 2010, published Oct 2011]
Deposition of a hybrid organic-inorganic composite coatings using an atmospheric plasma jet system
A. Dembele, M. Rahman, I. Reid, B.Twomey, J.M.D. MacElroy, D.P. Dowling. 2011 J. Nanoscience and Nanotechnology, 11, 8730-8737
DOI: DOI:10.1166/jnn.2011.3459 [Accepted 2010, published Oct 2011]
Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces
Ritwik S. Kavathekar, Niall J. English and J.M.D. MacElroy (2011). Molecular Physics, 109 (22), 2645-2654
DOI: 10.1080/00268976.2011.627884 [online publication 19/10/2011] Journal Link Open Access Link
A Facile Spin-Cast Route for Cation Exchange of Multilayer Perpendicularly-Aligned Nanorod Assemblies
Dervla Kelly, Ajay Singh, Christopher A. Barrett, Catriona O'Sullivan, Claudia Coughlan, Fathima R. Laffir, Colm O'Dwyer and Kevin M. Ryan. (2011) Nanoscale, 3, 4580-4583
DOI:10.1039/C1NR11031D [online publication 07/10/2011] Journal Link Open Access Link
High Density Germanium Nanowire Growth Directly from Copper Foil by Self-Induced Solid Seeding
Hugh Geaney, Calum Dickinson, Christopher A. Barrett, and Kevin M. Ryan (2011) Chemistry of Materials,23(21), 4838–4843
DOI:10.1021/cm202276m [online publication Date 06/10/2011]Journal Link
A TD-DFT study of the effects of structural variation on the photo-chemistry of polyene dyes
Saurabh Agrawal, Pratibha Dev, Niall J. English, K. Ravindranathan Thampi, and J. M. D. MacElroy (2011) Chemical Science, 3 (2), 416-424
DOI:10.1039/C1SC00676B [online publication 06/10/2011] Journal Link Open Access Link
Dynamical and Energetic Properties of Hydrogen and Hydrogen Tetrahydrofuran Clathrate Hydrates
Paul D. Gorman, Niall J. English and J.M.D. MacElroy. 2011 PCCP 13, 19780-19787
DOI:10.1039/C1CP21882D [online publication 03/10/2011] Journal Link Open Access Link
Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods
José-Antonio Garate, Niall J. English, Ajay Singh, Kevin M. Ryan, Damian A. Mooney and J.M.D. MacElroy (2011) Langmuir, 27 (22), 13506-13513
DOI: 10.1021/la203227k [online publication 21/09/2011] Journal Link Open Access Link
Atomistic Simulation of the Formation of Nanoporous Silica Films via Molecular Chemical Vapor Deposition on Nonporous Substrates
Taslima Akter, Thomas C. McDermott, J. M. DonMacElroy, Damian A. Mooney, and Denis P. Dowling. 2011 Langmuir27 (21), 13052–13063
DOI:10.1021/la2031329 [online publication 21/09/2011] Journal Link
Complete Synthesis of Germanium Nanocrystal Encrusted Carbon Colloids in Supercritical CO(2) and their Superhydrophobic Properties
Barrett, Christopher A., Singh, Ajay, Murphy, Joseph A, O'Sullivan, Catriona, Buckley, D. N., Ryan, Kevin M. (2011) Langmuir, 27 (17), 11166-11173
DOI: 10.1021/la2020868 [online publication 06/09/2011] Journal Link
New methods and architectures for CO2 reduction through artificial photosynthesis
K. Ravindranathan Thampi, Grace Morgan, James Sullivan, Nadia Coburn, Danilo Dini, Han Vos and J.M. Don MacElroyPrep. Pap.-Am. Chem. Soc., Div. Fuel Chem. 2011, 56 (1), 185
Proceedings of the 241st ACS National Meeting, Solar Energy Conversion and Utilization for Fuels and Energy Production, Anaheim, California27th – 31st March 2011
The design of efficient surface-plasmon-enhanced ultra thin polymer based solar cells
Adam Williamson, Éadaoin McClean, David Leipold, Dominic Zerulla, Erich Runge. (2011) Applied Physics Letters, 99 (9) 093307
DOI: 10.1063/1.3633349 [online publication 02/09/2011] Journal link
New Insights into the Band-Gap Narrowing of (N, P)-Codoped TiO2from Hybrid Density Functional Theory Calculations
Run Long and Niall J English (2011) ChemPhysChem 12 (14) 2604-2608
DOI: 10.1002/cphc.201100313 [online publication 04/08/2011] Journal Link
Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations
Run Long and Niall J English (2011) Chemical Physics Letters, 513 (4-6):218-223.
DOI: 10.1016/j.cplett.2011.07.056 [online publication 23/07/2011] Journal Link
Complete Synthesis of Germanium Nanocrystal Encrusted Carbon Colloids in Supercritical CO2 and their Superhydrophobic Properties
Christopher A.Barrett, Ajay Singh, Joseph A. Murphy, Catriona O’Sullivan, D. N. Buckley, and Kevin M. Ryan. (2011) Langmuir 27(17), 11166–11173.
DOI: 10.1021/la2020868 [online publication 19/07/2011] Journal Link
Reinvestigating 2,5-di(pyridin-2-yl)pyrazine ruthenium complexes: selective deuteration and Raman spectroscopy as tools to probe ground and excited-state electronic structure in homo- and heterobimetallic complexes
M. Schulz, J. Hirschmann, A. Draksharapu, G. Singh Bindra, S. Soman, A. Paul, R. Groarke, M. T. Pryce, S. Rau, W. R. Browne and J. G. Vos. (2011) Dalton Transactions, 40, 10545-10552
DOI: 10.1039/c1dt10960 [online publication 18/07/2011] RSC Journal Link
First-principles study of excited-state properties of coumarin-derived dyes in dye-sensitized solar cells
Saurabh Agrawal, Pratibha Dev, Niall J. English, K. Ravindranathan Thampi and J. M. D. MacElroy. (2011) Journal of Materials Chemistry, 21(30), 11101-11108
DOI: 10.1039/C1JM10953G [online publication 23/06/2011] RSC Journal Link Open Access Link
Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface
Ritwik S. Kavathekar, Pratibha Dev, Niall J. English and J.M.D. MacElroy. (2011) Molecular Physics 109, 13, 1649-1656
DOI: 10.1080/00268976.2011.582051 [online publication 17/06/2011] Journal Link Open Access Link
Band Gap Engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach
Run Long and Niall J English (2011) Physical Chemistry Chemical Physics, 13 (30):13698-13703
DOI: 10.1039/c1cp21454c [Online publication 08/06/2011] Journal Link
Tunable single-site ruthenium catalysts for efficient water oxidation
Lucile Bernet, Ralte Lalrempuia, Wadih Ghattas, Helge Mueller-Bunz, Laura Vigara, Antoni Llobet and Martin Albrecht. (2011) Chemical Communications, 47, 8058-8060
DOI:10.1039/C1CC12615F [online publication 16/06/2011] RSC Journal Link Open Access Link
Hybrid density functional theory description of N- and C-doping of NiO
Michael Nolan, Run Long Niall J. English and Damian A. Mooney. (2011) J Chemical Physics 134 (22), 224703
DOI: 10.1063/1.3596949 [online publication 10/06/2011] Journal Link
Application of Circular Dichroism Spectroscopy in the Study of Mixed-Valence Asymmetric Ruthenium Polypyridyl Complexes
Hamid M. Y. Ahmed, Nadia Coburn, Danilo Dini, Jaap J. D. de Jong, Claudio Villani, Wesley R. Browne, and Johannes G. Vos (2011) Inorganic Chemistry, 50 (13): 5861-5863
DOI: 10.1021/ic200633a [online publication 31/05/2011] Journal Link
Role of Defects and Growth Directions in the Formation of Periodically Twinned and Kinked Unseeded Germanium Nanowires
Hugh Geaney, Calum Dickinson, Weihao Weng, Christopher J. Kiely, Christopher A. Barrett, Robert D. Gunning, and Kevin M. Ryan. (2011) Crystal Growth and Design, 11, 3266–3272.
DOI: 10.1021/cg200510y [online publication 27/05/2011] Journal Link
Thermal conduction and phonon propagation in pressure-amorphized ices
Niall J. English and John S. Tse (2011) Phys. Rev. B 83, 184114
DOI: 10.1103/PhysRevB.83.18411 [online publication 24/05/2011] Journal Link
Tailoring the electronic structure of TiO2 by cation codoping from hybrid density functional theory calculations
Run Long and Niall J. English (2011) Physical Review B 83, 155209
DOI: 10.1103/PhysRevB.83.155209 [online publication 20/04/2011] Journal Link
Silver tip formation on colloidal CdSe nanorods by a facile phase transfer protocol
Tanushree Bala, Ambarish Sanyal, Ajay Singh, Dervla Kelly, Catriona O’Sullivan, Fathima Laffir and Kevin M. Ryan. (2011) Journal of Materials Chemistry, 21, 6815–6820
DOI: 10.1039/C0JM04324A [online publication 08/04/2011] Journal Link
Electronic structure of cation-codoped TiO2 for visible-light photocatalyst applications from hybrid density functional theory calculations
Run Long and Niall J. English (2011) Applied Physics Letters, 98, 142103.
DOI:10.1063/1.3574773 [online publication 04/04/2011] Journal Link
Conversion of amorphous TiO2 coatings into their crystalline form using a novel microwave plasma treatment
Binh H. Q. Dang, M. Rahman, Don MacElroy, Denis P. Dowling. (2011) Journal of Surface and Coatings Technology
DOI: 10.1016/j.surfcoat.2011.03.075 [online publication 26/03/2011] Open Access Link
Activation of Hematite Nanorod Arrays for Photoelectrochemical Water Splitting
R. Morrish, M. Rahman, J. M. D. MacElroy, C. Wolden. (2011) ChemSusChem, 4(4), 474-479.
DOI: 10.1002/cssc.201100066[online publication 16/03/2011] Open Access Link
Dynamical Properties of Hydrogen Sulphide Motion in its Clathrate Hydrate from Ab Initio and Classical Isobaric-Isothermal Molecular Dynamic
Niall J. English and John S. Tse. (2011) J Physical Chemistry A, 115, 6226–6232
DOI: 10.1021/jp111485 [online publication 10/03/2011] Journal Link
A Theoretical Investigation of Atmospheric Carbon Dioxide Uptake in Dinuclear Octa-Azcryptates Complexes
Morad M. El-Hendawy, Niall J. English and Damian A. Mooney. (2011) Journal of Molecular Modelling, 17 (12), 3151-3162
DOI: 10.1007/s00894-011-0965-z [online publication 01/03/2011] Journal Link Open Access Link
Perpendicular growth of catalyst-free germanium nanowire arrays
Christopher A. Barrett, Hugh Geaney, Robert D. Gunning, Fathima R. Laffir and Kevin M. Ryan (2011) Chemical Communication, 47, 3843-3845
DOI: 10.1039/c0cc05202g [online publication 14/02/2011] RSC Journal Link
Density Fluctuations in Liquid Water
Niall J English and John S Tse (2011) Phys. Rev. Lett. 106, 037801
DOI: 10.1103/PhysRevLett.106.037801 [online publication 18/01/2011] Journal Link
Application of a novel microwave plasma treatment for the sintering of Nickel oxide coatings for use in dye-sensitized solar cells
Muhammad Awais, M. Rahman, J.M. Don MacElroy, Danilo Dini, Johannes G. Vos, Denis P. Dowling. (2011) Journal of Surface and Coatings Technology, 205 (Supp 2),
S245–S249
DOI: 10.1016/j.surfcoat.2011.01.020 [online publication 15/01/2011] Open Access Link
Protein immobilisation on perpendicularly aligned gold tipped nanorod assemblies
Catriona O'Sullivan, Suzanne Crilly, Fathima R. Laffir, Ajay Singh, Edmond Magner and Kevin M. Ryan(2011) Chemical Communications, 47, 2655-2657
DOI: 10.1039/C0CC05182A [online publication: 11/01/2011] RSC Journal Link Open Access Link
2010
Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations
Run Long, Niall J. English (2010) Chem. Phys. Lett., 498(4-6), 338-344
DOI: 10.1016/j.cplett.2010.09.006 [online publication 02/09/2010] Open Access Link
Directing semiconductor nanorod assembly into 1D or 2D supercrystals by altering the surface charge
Ajay Singh, Robert D. Gunning, Ambarish Sanyal and Kevin M. Ryan(2010) Chem. Commun., 46, 7193-7195
DOI:10.1039/C0CC01455A [online publication 18/08/2010] Open Access Link
A Multi-rate Kinetic Model for Spontaneous Oriented Attachment of CdS Nanorods
Robert D. Gunning, Catriona O’Sullivan and Kevin M. Ryan (2010), Phys. Chem. Chem. Phys., 12(39), 12430-12435
DOI: 10.1039/C0CP00196A [online publication 16/08/2010] RSC Journal Link
Characterising dye-sensitized solar cells
L. L. Tobin, T. O’Reilly, D. Zerulla, J. T. Sheridan (2010) Optik-Int.J.LightElectronOpt.
DOI:10.1016/j.ijleo.2010.07.028 [online publication 25/10/2010] Open Access Link
Size controlled gold tip growth onto II–VI nanorods
Catriona O’Sullivan, Robert D. Gunning, Christopher A. Barrett, Ajay Singh and Kevin M. Ryan (2010) J. Mater. Chem., 20, 7875–7880
DOI: 10.1039/c0jm01689f [online publication 06/08/2010] Open Access Link
First-principles calculation of electronic structure of V-doped anatase TiO2
Run Long and Niall J. English (2010) Chem. Phys. Chem., 11(12) 2606-2611
DOI: 10.1002/cphc.201000329 [online publication 03/08/2010] Open Access Link
Density Functional Theory Studies of Doping in Titania
R. Long and N.J. English (2010) Molec. Simulation, 36: 7, 618 - 632
DOI: 10.1080/08927021003671582 [online publication 03/08/2010] Open Access Link
Electronic Structure and Origin of Visible-Light Activity of C-Doped Cubic In2O3from First-Principles Calculations
Run Long and Niall J. English (2010) J. Phys. Chem. C, 114(32), 13942–13946
DOI: 10.1021/jp104690 [online publication 26/07/2010] Open Access Link
Synthesis and Properties of Dinuclear Ru(II)/Os(II) Complexes Based on a Heteroditopic Phenanthroline−Terpyridine Bridging Ligand
Eugenio Coronado, Pablo Gavi, Sergio Tatay, Robert Groarke and Johannes G. Vos (2010) Inorg. Chem., 49(15), 6897–6903
DOI:10.1021/ic1004177 [online publication 03/07/2010]
Catalytic hydrogen production at cobalt centres
Sebastian Losse, Johannes G. Vos, Sven Rau. (2010) Coord. Chem. Rev., 254, 2492–2504
DOI: 10.1016/j.ccr.2010.06.004 [online publication 23/06/2010] Science Direct Link
Photoinduced ligand isomerisation in a pyrazine-containing ruthenium polypyridyl complex
Sabine Horn, Hamid M. Y. Ahmed, Helen P Hughes, Suraj Soman, Wesley R. Browne and Johannes G. Vos (2010) Photochem. Photobiol. Sci., 2010, 9, 985–990
DOI: 10.1039/c0pp00054j Open Access Link
A spatially resolved study on the Sn diffusion during the sintering process in the active layer of dye sensitised solar cells
Codrin Andrei, Thomas O’Reilly and Dominic Zerulla (2010) Phys. Chem. Chem. Phys., 12, 7241 - 7245
DOI: 10.1039/c000072h [online publication 21/05/2010] Open Access Link
Investigating Dye-Sensitised Solar Cells
Laura L. Tobin, Thomas O’Reilly, Dominic Zerulla, John T. Sheridan (2010). Proceedings of SPIE Photonics Europe: Photonics for Solar Energy Systems III, 12th- 16th April, Brussels, 2010. Proceedings Vol. 7725 77251A-1.
DOI: 10.1117/12.854591 Open Access Link
Photoinduced rearrangements in transition metal compounds
Pryce, M. and Vos (2010) J. Coord Chem Rev., 254 (21-22), 2519-2532.
DOI:10.1016/j.ccr.2010.04.010 [online publication 18/04/2010] Open Access Link
Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
R. Long and N.J. English, (2010) Chem. Materials, 22(5), 1616-1623
DOI:10.1021/cm903688z [published 09/03/2010 Open Access Link
Electronic structures of N- and C-doped NiO from first-principles calculations
Run Long, Niall J. English, Damian A. Mooney. (2010) Physics Letters A, 374, 1184–1187
DOI:10.1016/j.physleta.2009.12.058 [online publication: 28/12/2009] Open Access Link
Deposition and characterization of NiOx coatings by magnetron sputtering for application in dye-sensitized solar cells
Muhammad Awais, Mahfujur Rahman, J.M. Don MacElroy, Nadia Coburn, Danilo Dini, Johannes G. Vos and Denis P. Dowling
(2010), Surface and Coatings Technology, 204 (16-17), 2729-2736
DOI:10.1016/j.surfcoat.2010.02.027 [accepted proof online publication 13/02/2010] Open Access Link
Excited State Localization and Internuclear Interactions in Asymmetric Ruthenium(II) and Osmium(II) bpy/tpy Based Dinuclear Compounds
Yvonne Halpin, Danilo Dini, Hamid M. Younis Ahmed, Lynda Cassidy, Wesley R. Browne, and Johannes G. Vos. (2010) Inorg. Chem., 49, 2799–2807.
DOI: 10.1021/ic902140t [online publication: 08/02/2010] Open Access Link
2009
Tailored adsorption of His6-tagged protein onto nickel(II)–cyclam grafted mesoporous silica
Darragh A. Gaffney, Sarah O’Neill, Mary C. O’Loughlin, Ulf Hanefeld, Jakki C. Cooney and Edmond Magner. (2009) Chem. Commun., 46, 1124–1126.
DOI: 10.1039/b915169a [online publication: 23/12/2009] Open Access Link
Metal surface nucleated supercritical fluid-solid-solid growth of Si and Ge/SiOx core-shell nanowires
Barrett, C.A., Gunning, R.D., Hantschel, T., Arstila, K., O'Sullivan, C., Geaney, H., Ryan, K.M., (2010) J. Mat. Chem., 20 (1), 135-144.
DOI: 10.1039/b914950c [online publication: 03/11/2009] Open Access Link
Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2
R. Long and N.J. English,(2009) Physics Letters A, 374, 319-322
DOI: 10.1016/j.physleta.2009.10.036 [online publication: 20/10/2009] Open Access Link
Characterising Dye-Sensitized Solar Cells
Laura L. Tobin, Thomas O’Reilly, Dominic Zerulla, John T. Sheridan (2009). Proceedings of SPIE: SPIE Optics + Photonics: Solar Energy and Technology, San Diego, California, USA, 2nd – 6th August 2009 Vol. 7416 74161L-1
DOI: 10.1117/12.826221 Open Access Link
Gelled Polymerizable Microemulsions. Part 3 Rheology
M. Magno, R. Tessendorf, B. Medronho, M. da Graça Martins Miguel, C. Stubenrauch, (2009) Soft Matter, 5, 4763-4772 .
DOI: 10.1039/b914281a [online publication: 24/09/2009] Open Access Link
Magnetic properties of first-row element-doped ZnS semiconductors: a density functional theory investigation
R. Long and N.J. English (2009); Physical Review B, 80(11), 115212
DOI: 10.1103/PhysRevB.80.115212 [online publication 22/09/2009] Journal Link
Block copolymer mediated stabilization of sub-5 nm superparamagnetic nickel nanoparticles in an aqueous medium
Bala, T., Gunning, R. D., Venkatesan, M., Godshell, J., Roy, S., Ryan, K. M., (2009) Nanotechnology, 20, 415603
DOI: 10.1088/0957-4484/20/41/415603 [online publication: 18/09/2009] Open Access Link
First-Principles Study of S Doping at the Rutile TiO2 (110) Surface
R. Long, N.J. English and Y. Dai (2009); J. Phys. Chem. 113, 17464–17470
DOI: 10.1021/jp904775g [online publication 15/09/2009] Open Access Link
Centimeter scale assembly of vertically aligned and close packed semiconductor nanorods from solution
Ahmed, S. Ryan, K. M., (2009) Chemical Communications, 42, 6421-6423
DOI: 10.1039/b914478a [online publication: 08/09/2009] Open Access Link
The influence of light intensity, active area, and excitation wavelength on the temporal response of a dye sensitized solar cell
Thomas O’Reilly, Codrin Andrei, Jennifer O’Reilly and Dominic Zerulla (2009). SPIE Proceedings: Optical Modeling and Measurements for Solar Energy Systems III. SPIE Optics + Photonics: Solar Energy and Technology, San Diego, California, USA, 2nd – 6th August 2009. Proceedings Volume 7410, 74100L-9.
DOI: 10.1117/12.829394 Open Access Link
Band gap engineering of (N, Ta)-codoped TiO2: A first-principles calculation
R. Long and N.J. English (2009); Chem. Phys. Lett., 478, 175–179
DOI: 10.1016/j.cplett.2009.07.084 [online publication 29/07/2009] Open Access Link
Phase diagrams of non-ionic microemulsions containing reducing agents and metal salts as bases for the synthesis of bimetallic nanoparticles
M. Magno, D.G. Angelescu, C. Stubenrauch, (2009) COLSUA, 348, 116-123.
DOI: 10.1016/j.colsurfa.2009.07.002 [online publication: 10/07/2009] Open Access Link
Estimation of zeta potentials of titania nanoparticles by molecular simulation
Niall J. English, William F. Long (2009); Physica A 388, 4091-4096
DOI: 10.1016/j.physa.2009.06.026 [online publication 23/06/2009] Open Access Link
Spontaneous Room Temperature Elongation of CdS and Ag2S Nanorods via Oriented Attachment
Catriona O’Sullivan, Robert D. Gunning, Ambarish Sanyal, Christopher A. Barrett, Hugh Geaney, Fathima R. Laffir, Shafaat Ahmed, and Kevin M. Ryan (2009); J. AM. Chem. Soc; 131, 12250–12257
DOI: 10.1021/ja902860t [online publication 08/06/2009] Open Access Link
Energetic and Electronic Properties of P Doping at the Rutile TiO2 (110) Surface from First Principles
Run Long and Niall J. English (2009); J. Phys. Chem. C, 113, 9423–9430
DOI: 10.1021/jp9016135 [online publication 04/05/2009] Open Access Link
Synergistic Effects of Bi/S Codoping on Visible Light-Activated Anatase TiO2 Photocatalysts from First Principles
Long, R. and English, N.J. (2009) J. Phys. Chem. C., 113(19), 8373-8377
DOI: 10.1021/jp900589k [online publication 20/04/2009] Open Access Link
Spectroelectrochemical properties of homo- and heteroleptic ruthenium and osmium binuclear complexes: intercomponent communication as a function of energy differences between HOMO levels of bridge and metal centres
Yvonne Halpin, Laura Cleary, Lynda Cassidy, Sabine Horne, Danilo Dini, Wesley R. Browne and Johannes G. Vos (2009); Dalton Trans., 21, 4146–4153
DOI: 10.1039/b823104d [online publication 02/04/2009] Open Access Link
First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania
Run Long and Niall J. English (2009); Appl. Phys. Lett. 94, 132102
DOI:10.1063/1.3114608 [online publication 02/04/2009] Open Access Link
Polarization selective near-field focusing on mesoscopic surface patterns with threefold symmetry measured with PEEM
Michael Berndt, Martin Rohmer, Brian Ashall, Christian Schneider, Martin Aeschlimann, and Dominic Zerulla (2009); Optics Letters, Vol. 34, Issue 7, 959-961
DOI:10.1364/OL.34.000959 [online publication 23/02/2009]
2008
Phase Diagrams of Microemulsions containing Reducing Agents and Metal Salts as Bases for the Synthesis of Metallic Nanoparticles
R. Najjar, C. Stubenrauch, (2008) J. Colloid Interface Sci., 331, 214-220
DOI: 10.1016/j.jcis.2008.11.035 [online publication 21/11/2008] Open Access Link