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


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)


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)


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)


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


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


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


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,


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


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


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)


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


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


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,


Pages: 23074-23089

Sheehan, S.; Surolia, P. K.; Byrne, O.; et al.

Flexible glass substrate based dye sensitized solar cells


Pages: 237-244


Meng, Ke; Thampi, K. Ravindranathan

Efficient Quasisolid Dye- and Quantum-Dot-Sensitized Solar Cells Using Thiolate/Disulfide Redox Couple and CoS Counter Electrode


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


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


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


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


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


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


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]


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