Publications 2014

2014 (87 articles)

Zeynab Mohammad Hosseini Naveh, Therese E. Malliavin, Luca Maragliano, Grazia Cottone, Giovanni Ciccotti, " Conformational Changes in Acetylcholine Binding Protein Investigated by Temperature Accelerated Molecular Dynamics", PLoS ONE, 9, 2014 , e88555, Source
Yasheng Maimaiti, Michael Nolan, Simon D. Elliott, " Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption", Phys. Chem. Chem. Phys., 16, 2014 , 3036, Source
T. S. Stefanakis, E. Contal, N. Vayatis, F. Dias, C. E. Synolakis, " Can small islands protect nearby coasts from tsunamis? An active experimental design approach", Proceedings of the Royal Society A: Mathematical, 470, 2014 , 20140575--20140575, Source
T. P. Downes, L. OC. Drury, " Cosmic ray pressure driven magnetic field amplification: dimensional", Monthly Notices of the Royal Astronomical Society, 444, 2014 , 365--375, Source
Ther`ese A. Holton, Mark Wilkinson, Davide Pisani, " The Shape of Modern Tree Reconstruction Methods", Systematic Biology, 63, 2014 , 436--441, Source
Sylwia Klejna, Simon D. Elliott, " Decomposition of Metal Alkylamides", Chemistry of Materials, 26, 2014 , 2427--2437, Source
Suzanne McMahon, Jonathan Rochford, Yvonne Halpin, Jennifer C. Manton, Emma C. Harvey, Gregory M. Greetham, Ian P. Clark, A. Denise Rooney, Conor Long, Mary T. Pryce, " Controlled CO release using photochemical", Phys. Chem. Chem. Phys., 16, 2014 , 21230--21233, Source
Stephen D. Wolters, Paul R. Weissman, Apostolis Christou, Samuel R. Duddy, Stephen C. Lowry, " Spectral similarity of unbound asteroid pairs", Monthly Notices of the Royal Astronomical Society, 439, 2014 , 3085--3093, Source
S. K. Vasheghani Farahani, T. D. Veal, J. J. Mudd, D. O. Scanlon, G. W. Watson, O. Bierwagen, M. E. White, J. S. Speck, C. F. McConville, " Valence-band density of states and surface electron accumulation in epitaxialSnO2films", Physical Review B, 90, 2014 , , Source
S Kelly, M M Turner, " Power modulation in an atmospheric pressure plasma jet", Plasma Sources Science and Technology, 23, 2014 , 065012, Source
S Kelly, M M Turner, " Generation of reactive species by an atmospheric pressure plasma jet", Plasma Sources Science and Technology, 23, 2014 , 065013, Source
S. Banerjee, J. F. McGilp, C. H. Patterson, " Reflectance anisotropy spectroscopy of clean and Sb covered Ge(001) surfaces and comparison with clean Si(001) surfaces", physica status solidi (b), 252, 2014 , 78--86, Source
Sateesh Bandaru, Niall J. English, J. M. D. MacElroy, " Theoretical studies of separation of cis-trans isomers using dinuclear (Cu2+- and Zn2+ -based) cryptates", Journal of Molecular Modeling, 20, 2014 , , Source
Sateesh Bandaru, Niall J. English, J. M. D. MacElroy, " Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: A classical andab initiomolecular simulation study", Journal of Computational Chemistry, 35, 2014 , 683--691, Source
Sateesh Bandaru, Niall J. English, J. M. D. MacElroy, " Density functional theory calculations of catalytic mechanistic pathways for the formation of O2involving triazolylidene iridium complexes", New Journal of Chemistry, 38, 2014 , 4060, Source
Sateesh Bandaru, Niall J. English, Andrew D. Phillips, J.M.D. MacElroy, " Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage", Journal of Computational Chemistry, 35, 2014 , 891--903, Source
Sarah Gallagher, Roxana Tiron, Frederic Dias, " A long-term nearshore wave hindcast for Ireland: Atlantic and Irish Sea coasts (1979-2012)", Ocean Dynamics, 64, 2014 , 1163--1180, Source
Sandip Bhattacharya, Akinlolu Akande, Stefano Sanvito, " Spin transport properties of triarylamine-based nanowires", Chem. Commun., 50, 2014 , 6626--6629, Source
S Alimohammadi, P Dinneen, T Persoons, D B Murray, " Thermal Management Using Pulsating Jet Cooling Technology", Journal of Physics: Conference Series, 525, 2014 , 012011, Source
Sajad Alimohammadi, Darina B. Murray, Tim Persoons, " Experimental Validation of a Computational Fluid Dynamics Methodology for Transitional Flow Heat Transfer Characteristics of a Steady Impinging Jet", Journal of Heat Transfer, 136, 2014 , 091703, Source
Riona Ni Ghriallais, Mark Bruzzi, " A Computational Analysis of the Deformation of the Femoropopliteal Artery With Stenting", Journal of Biomechanical Engineering, 136, 2014 , 071003, Source
Peter Nirmalraj, Damien Thompson, Agustin Molina-Ontoria, Marilyne Sousa, Nazario Martin, Bernd Gotsmann, Heike Riel, " Nanoelectrical analysis of single molecules and atomic-scale materials at the solid/liquid interface", Nature Materials, 13, 2014 , 947--953, Source
Peter Nirmalraj, Damien Thompson, Agustin Molina-Ontoria, Marilyne Sousa, Nazario Martin, Bernd Gotsmann, Heike Riel, " Nanoelectrical analysis of single molecules and atomic-scale materials at the solid/liquid interface", Nature Materials, 13, 2014 , 947--953, Source
Peter G. Fennell, James P. Gleeson, Davide Cellai, " Analytical approach to the dynamics of facilitated spin models on random networks", Phys. Rev. E, 90, 2014 , , Source
P. Cardiff, A. Karavc, D. FitzPatrick, R. Flavin, A. Ivankovic, " Development of mapped stress-field boundary conditions based on a Hill-type muscle model,", International Journal for Numerical Methods in Biomedical Engineering, 30, 2014 , 890--908, Source
P. Cardiff, A. Karavc, A. Ivankovic, " A large strain finite volume method for orthotropic bodies with general material orientations,", Computer Methods in Applied Mechanics and Engineering, 268, 2014 , 318--335, Source
Paul S. Gunning, Ted J. Vaughan, Laoise M. McNamara, " Simulation of Self Expanding Transcatheter Aortic Valve in a Realistic Aortic Root: Implications of Deployment Geometry on Leaflet Deformation", Annals of Biomedical Engineering, 42, 2014 , 1989--2001, Source
Pankaj Kumar, Charles H Patterson, " Reflectance anisotropy of the anatase Tio2(0-0-1)-(4 x 1) surface", Journal of Physics: Condensed Matter, 26, 2014 , 445006, Source
Pablo G. Jambrina, Olga Bohuszewicz, Nicolae-Viorel Buchete, Walter Kolch, Edina Rosta, " Molecular mechanisms of asymmetric RAF dimer activation", Biochemical Society Transactions, 42, 2014 , 784--790, Source
Niels Warburton, Barry Wardell, " Applying the effective-source approach to frequency-domain self-force calculations", Phys. Rev. D, 89, 2014 , , Source
Niall J. English, " Massively parallel molecular-dynamics simulation of ice crystallisation and melting: The roles of system size", J. Chem. Phys., 141, 2014 , 234501, Source
Niall J. English, Mahfujur Rahman, Nitin Wadnerkar, J. M. D. MacElroy, " Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: an experimental and theoretical study", Phys. Chem. Chem. Phys., 16, 2014 , 14445, Source
M. Padmanath, Robert G. Edwards, Nilmani Mathur, Michael Peardon and, " Spectroscopy of triply charmed baryons from lattice QCD", Phys. Rev. D, 90, 2014 , , Source
Michael Nolan, Anna Iwaszuk, Kimberly A. Gray, " Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters", J. Phys. Chem. C, 118, 2014 , 27890--27900, Source
Merid Legesse, Michael Nolan, Giorgos Fagas, " A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps", Journal of Applied Physics, 115, 2014 , 203711, Source
Meisam Pourali, Simone Meloni, Francesco Magaletti, Ali Maghari, Carlo Massimo Casciola, Giovanni Ciccotti, " Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling", J. Chem. Phys., 141, 2014 , 154107, Source
M. Chernyakova, A. A. Abdo, A. Neronov, M. V. McSwain, J. Moldon, M. Ribo, J. M. Paredes, I. Sushch, M. de Naurois, U. Schwanke, Y. Uchiyama, K. Wood, S. Johnston, S. Chaty, A. Coleiro, D. Malyshev, Iu. Babyk, " Multiwavelength observations of the binary system PSR B1259-63/LS 2883 around the 2010-2011 periastron passage", Monthly Notices of the Royal Astronomical Society, 439, 2014 , 432--445, Source
Marco Lauricella, Simone Meloni, Niall J. English, Baron Peters, Giovanni Ciccotti, " Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations", J. Phys. Chem. C, 118, 2014 , 22847--22857, Source
Manuel Kuhs, Jacek Zeglinski, AAke C. Rasmuson, " Influence of History of Solution in Crystal Nucleation of Fenoxycarb: Kinetics and Mechanisms", Crystal Growth & Design, 14, 2014 , 905--915, Source
Mahfujur Rahman, Nitin Wadnerkar, Niall J. English, J.M.D. MacElroy, " The influence of Ti- and Si-doping on the structure", Chem. Phys. Lett., 592, 2014 , 242--246, Source
Mahesh Datt Bhatt, Hugh Geaney, Michael Nolan, Colm O'Dwyer, " Key scientific challenges in current rechargeable non-aqueous Li-O2 batteries: experiment and theory", Phys. Chem. Chem. Phys., 16, 2014 , 12093, Source
M. Abdalla, A. Hastings, M. Helmy, A. Prescher, B. Osborne, G. Lanigan, D. Forristal, D. Killi, P. Maratha, M. Williams, K. Rueangritsarakul, P. Smith, P. Nolan, M.B. Jones, " Assessing the combined use of reduced tillage and cover crops for mitigating greenhouse gas emissions from arable ecosystem", Geoderma, 223-225, 2014 , 9--20, Source
Lida Ansari, Giorgos Fagas, James C. Greer, " Strain induced effects on electronic structure of semi-metallic and semiconducting tin nanowires", Applied Physics Letters, 105, 2014 , 123105, Source
Kieran P. Somers, John M. Simmie, Wayne K. Metcalfe, Henry J. Curran, " The pyrolysis of 2-methylfuran: a quantum chemical", Phys. Chem. Chem. Phys., 16, 2014 , 5349, Source
Kapildeb Dolui, Awadhesh Narayan, Ivan Rungger, Stefano Sanvito, " Efficient spin injection and giant magnetoresistance inFe/MoS2/Fejunctions", Phys. Rev. B, 90, 2014 , , Source
Judith Wurmel, John M. Simmie, " Thermochemistry and Kinetics of Angelica and Cognate Lactones", J. Phys. Chem. A, 118, 2014 , 4172--4183, Source
J.-P. Schmoldt, A. G. Jones, O. Rosell, " Structures and geometries of the Tajo Basin crust", Tectonics, 33, 2014 , 1710--1737, Source
J. P. Gleeson, D. Cellai, J.-P. Onnela, M. A. Porter, F. Reed-Tsochas, " A simple generative model of collective online behavior", Proceedings of the National Academy of Sciences, 111, 2014 , 10411--10415, Source
Jonathan Byrne, Philip Cardiff, Anthony Brabazon, Michael O׳Neill, " Evolving parametric aircraft models for design exploration and optimisation", Neurocomputing, 142, 2014 , 39--47, Source
John J. Carey, Jeremy P. Allen, David O. Scanlon, Graeme W. Watson, " The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications", Journal of Solid State Chemistry, 213, 2014 , 116--125, Source
Jennifer C. Manton, Saeed Amirjalayer, Anthony C. Coleman, Suzanne McMahon, Emma C. Harvey, Gregory M. Greetham, Ian P. Clark, Wybren Jan Buma, Sander Woutersen, Mary T. Pryce, Conor Long, " Excited state evolution towards ligand loss and ligand chelation at group 6 metal carbonyl centres", Dalton Trans., 43, 2014 , 17797--17805, Source
Jennifer C. Manton, Conor Long, Johannes G. Vos, Mary T. Pryce, " Porphyrin-cobaloxime complexes for hydrogen production", Dalton Transactions, 43, 2014 , 3576, Source
Jennifer C. Manton, Conor Long, Johannes G. Vos, Mary T. Pryce, " A photo- and electrochemical investigation of BODIPY-cobaloxime complexes for hydrogen production", Phys. Chem. Chem. Phys., 16, 2014 , 5229, Source
Jason M. Hudzik, Joseph W. Bozzelli, John M. Simmie, " Thermochemistry of C7H16to C10H22Alkane Isomers: Primary", J. Phys. Chem. A, 118, 2014 , 9364--9379, Source
J.A. Grogan, S.B. Leen, P.E. McHugh, " Computational micromechanics of bioabsorbable magnesium stents", Journal of the Mechanical Behavior of Biomedical Materials, 34, 2014 , 93--105, Source
Jacek Zeglinski, Michael Svärd, Jolanta Karpinska, Manuel Kuhs, AAke C. Rasmuson, " Analysis of the structure and morphology of fenoxycarb crystals", Journal of Molecular Graphics and Modelling, 53, 2014 , 92--99, Source
Jacek Zeglinski, Michael Nolan, Damien Thompson, Syed A.M. Tofail, " Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface", Surface Science, 623, 2014 , 55--63, Source
Ian Barnes, Stefan Kirschbaum, John M. Simmie, " Combined Experimental and Theoretical Study of the Reactivity of $upgamma$-Butyro- and Related Lactones", J. Phys. Chem. A, 118, 2014 , 5013--5019, Source
Huaiyu Yang, Michael Svärd, Jacek Zeglinski, AAke C. Rasmuson, " Influence of Solvent and Solid-State Structure on Nucleation of Parabens", Crystal Growth & Design, 14, 2014 , 3890--3902, Source
Hiroaki Tada, Qiliang Jin, Anna Iwaszuk, Michael Nolan, " Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts", J. Phys. Chem. C, 118, 2014 , 12077--12086, Source
Hadi H. Arefi, Michael Nolan, Giorgos Fagas, " Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl", Langmuir, 30, 2014 , 13255--13265, Source
Giorgos Fagas, Michael Nolan, Yordan M. Georgiev, Ran Yu, Olan Lotty, Nikolay Petkov, Justin D. Holmes, Guobin Jia, Björn Eisenhawer, Annett Gawlik, Fritz Falk, Naser Khosropour, Elizabeth Buitrago, Montserrat Fernandez-Bola~nos Badia, Francois Krummenacher, Adrian M. Ionescu, Maher Kayal, Adrian M. Nightingale, John C. de Mello, Erik Puik, Franc van der Bent, Rik Lafeber, Rajesh Ramaneti, Hien Duy Tong, Cees van Rijn, " Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform", Microsystem Technologies, 20, 2014 , 971--988, Source
Gary McGuire, Bastian Tugemann, Gilles Civario, " There Is No 16-Clue Sudoku: Solving the Sudoku Minimum Number of Clues Problem via Hitting Set Enumeration", Experimental Mathematics, 23, 2014 , 190--217, Source
Gabriel Greene-Diniz, Sarah L T Jones, Giorgos Fagas, Michael Haverty, Carlos Martinez Lacambra, Sadasivan Shankar, James C Greer, " Divacancies in carbon nanotubes and their influence on electron scattering", Journal of Physics: Condensed Matter, 26, 2014 , 045303, Source
G. Aarts, C. Allton, T. Harris, S. Kim, M. P. Lombardo, S. M. Ryan, J.-I. Skullerud, " The bottomonium spectrum at finite temperature from N f=2+1 ", Journal of High Energy Physics, 2014, 2014 , 97, Source
Fursin Grigori, Miceli Renato, Lokhmotov Anton, Gerndt Michael, Baboulin Marc, Malony Allen D., Chamski Zbigniew, Novillo Diego, Del Vento Davide, "Collective mind: Towards practical and collaborative auto-tuning", Scientific Programming, 22, 2014 , 309–329, Source
Ergun Bicici, Qun Liu, Andy Way, " Parallel FDA5 for Fast Deployment of Accurate Statistical Machine Translation Systems", Proceedings of the Ninth Workshop on Statistical Machine Translation, book, 2014 , , Source
Ergun Bicici, Andy Way, " Referential Translation Machines for Predicting Translation Quality", Proceedings of the Ninth Workshop on Statistical Machine Translation, book, 2014 , , Source
Emma C. Harvey, Jetsuda Areephong, Attilio A. Cafolla, Conor Long, Wesley R. Browne, Ben L. Feringa, Mary T. Pryce, " Incorporating Cobalt Carbonyl Moieties onto Ethynylthiophene-Based Dithienylcyclopentene Switches. 2. Electro- and Spectroelectrochemical Properties", Organometallics, 33, 2014 , 3309--3319, Source
Emma C. Harvey, Jetsuda Areephong, Attilio A. Cafolla, Conor Long, Wesley R. Browne, Ben L. Feringa, Mary T. Pryce, " Incorporating Cobalt Carbonyl Moieties onto Ethynylthiophene-Based Dithienylcyclopentene Switches. 1. Photochemistry", Organometallics, 33, 2014 , 447--456, Source
D.J. McGrath, B. O׳Brien, M. Bruzzi, P.E. McHugh, " Nitinol stent design - understanding axial buckling", Journal of the Mechanical Behavior of Biomedical Materials, 40, 2014 , 252--263, Source
Dikshitkumar Khamar, Jacek Zeglinski, Donal Mealey, AAke C. Rasmuson, " Investigating the Role of Solvent-Solute Interaction in Crystal Nucleation of Salicylic Acid from Organic Solvents", Journal of the American Chemical Society, 136, 2014 , 11664--11673, Source
David Weidt, Lukasz Figiel, " Finite strain compressive behaviour of CNT/epoxy nanocomposites: 2D versus 3D RVE-based modelling", Computational Materials Science, 82, 2014 , 298--309, Source
David M. Martin, Eoin A. Murphy, Fergal J. Boyle, " Computational fluid dynamics analysis of balloon-expandable coronary stents: Influence of stent and vessel deformation", Medical Engineering & Physics, 36, 2014 , 1047--1056, Source
Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " A Computational Study on 3-Azonia-", ChemPhysChem, 15, 2014 , 3493--3501, Source
C. H. Patterson, " Hybrid DFT calculation ofFe57NMR resonances and orbital order in magnetite", Phys. Rev. B, 90, 2014 , , Source
C. Conway, J. P. McGarry, P. E. McHugh, " Modelling of Atherosclerotic Plaque for Use in a Computational Test-Bed for Stent Angioplasty", Annals of Biomedical Engineering, 42, 2014 , 2425--2439, Source
C.A. Sweeney, B. OBrien, F.P.E. Dunne, P.E. McHugh, S.B. Leen, " Strain-gradient modelling of grain size effects on fatigue of CoCr alloy", Acta Materialia, 78, 2014 , 341--353, Source
Carlo Motta, Stefano Sanvito, " Charge Transport Properties of Durene Crystals from First-Principles", Journal of Chemical Theory and Computation, 10, 2014 , 4624--4632, Source
Caoimhe A. Sweeney, Barry OBrien, Peter E. McHugh, Sean B. Leen, " Experimental characterisation for micromechanical modelling of CoCr stent fatigue", Biomaterials, 35, 2014 , 36--48, Source
Bridget A. Culleton, Patrick Lall, Gemma K. Kinsella, Sean Doyle, John McCaffrey, David A. Fitzpatrick, Ann M. Burnell, " A role for the Parkinsons disease protein DJ-1 as a chaperone and antioxidant in the anhydrobiotic nematode Panagrolaimus superbus", Cell Stress and Chaperones, 20, 2014 , 121--137, Source
B. J. Golden, D. F. Li, N. P. ODowd, P. Tiernan, " Microstructural Modeling of P91 Martensitic Steel Under Uniaxial Loading Conditions", Journal of Pressure Vessel Technology, 136, 2014 , , Source
B. Egan, M.A. McCarthy, R.M. Frizzell, P.J. Gray, C.T. McCarthy, " Modelling bearing failure in countersunk composite joints under quasi-static loading using 3D explicit finite element analysis", Composite Structures, 108, 2014 , 963--977, Source
Awadhesh Narayan, Ivan Rungger, Andrea Droghetti, Stefano Sanvito, " Ab initiotransport across bismuth selenide surface barriers", Phys. Rev. B, 90, 2014 , , Source
A Vitorino Carvalho, P Reinaud, N Forde, G D Healey, C Eozenou, C Giraud-Delville, N Mansouri-Attia, L Gall, C Richard, P Lonergan, I M Sheldon, R G Lea, O Sandra, " SOCS genes expression during physiological and perturbed implantation in bovine endometrium", REPRODUCTION, 148, 2014 , 545--557, Source
Aoife Lucid, Anna Iwaszuk, Michael Nolan, " A first principles investigation of Bi2O3-modified TiO2 for visible light Activated photocatalysis: The role of TiO2 crystal form and the Bi3+ stereochemical lone pair", Materials Science in Semiconductor Processing, 25, 2014 , 59--67, Source
Anna Iwaszuk, Aoife K. Lucid, Kafil M. Razeeb, Michael Nolan, " First principles investigation of anion-controlled red shift in light absorption in ZnX (X ", J. Mater. Chem. A, 2, 2014 , 18796--18805, Source