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Publications resulting from research assisted by ICHEC are displayed here. We strongly encourage all ICHEC researchers with submitted, accepted or published research in science journals or conference proceedings to submit a copy of their research to us at info@ichec.ie.

In some instances, the level of ICHEC involvement in user research projects has resulted in members of ICHEC staff included as co-authors of publications (see Co-authored Publications).

Since ICHEC started offering its services to the Irish academic community on September 1st, 2005, it has been credited in at least 814 publications:


Title Authors Publication
The population genomics of archaeological transition in west Iberia: Investigation of ancient substructure using imputation and haplotype-based methods Martiniano R, Cassidy LM, Ó'Maoldúin R, McLaughlin R, Silva NM, Manco L, et al. PloS Genetics
Experimental and computational examination of anastellin (FnIII1c)–polymer interactions David Mallinson, David L. Cheung, Dorin Simionesie, Alexander B. Mullen, Zhenyu J. Zhang, Dimitrios A. Lamprou Biomed. Mater. Res. A
Modulation of in:out and out:out conformations in [X.X'.X"] Phosphatranes by Lewis Acids Goar Sánchez-Sanz, Cristina Trujillo, Ibon Alkorta and Jose Elguero Phys. Chem. Chem. Phys.
Conformational studies of Gram-negative bacterial quorum sensing 3-oxo N-acyl homoserine lactone molecules Darren Crowe, Alan Nicholson, Adrienne Fleming, Ed Carey, Goar Sánchez-Sanz, Fintan Kelleher Bioorg. Med. Chem.
Impacts of climate change on mid-twenty-first-century rainfall in Ireland: a high-resolution regional climate model ensemble approach Paul Nolan, John O'Sullivan, Ray McGrath Int. J. Climatol.
Genomic insights into the population structure and history of the Irish Travellers Edmund Gilbert, Shai Carmi, Sean Ennis, James F. Wilson & Gianpiero L. Cavalleri Sci. Rep.
Influence of plasma background including neutrals on scrape-off layer filaments using 3D simulations D.Schwörer, N.R.Walkden, H.Leggate, B.D.Dudson, F.Militello, T.Downes, M.M.Turner Nuclear Materials and Energy
A possible desensitized state conformation of the human alpha7 nicotinic receptor: a molecular dynamics study L.Chiodo, T.E. Malliavin, L. Maragliano, G. Cottone Biophys. Chem.
Adsorption of the natural protein surfactant Rsn-2 onto liquid interfaces Giovanni B. Brandani, Steven J. Vance, Marieke Schor, Alan Cooper, Malcolm W. Kennedy, Brian O. Smith, Cait E. MacPheea and David L. Cheung Phys. Chem. Chem. Phys.
Lead Optimization of Benzoxepin-Type Selective Estrogen Receptor (ER) Modulators and Downregulators with Subtype-Specific ERα and ERβ Activity Niamh M. O’Boyle, Irene Barrett, Lisa M. Greene, Miriam Carr, Darren Fayne, Brendan Twamley, Andrew J. S. Knox, Niall O. Keely, Daniela M. Zisterer, and Mary J. Meegan J. Med. Chem.
A Rational Design of a Selective Inhibitor for Kv1.1 Channels Prevalent in Demyelinated Nerves That Improves Their Impaired Axonal Conduction Ahmed Al-Sabi, Declan Daly, Patrick Hoefer, Gemma K. Kinsella, Charles Metais, Mark Pickering, Caroline Herron, Seshu Kumar Kaza, Kieran Nolan, and J. Oliver Dolly J. Med. Chem.
The importance of polarizability in the modeling of ionic diffusion in ceria A. K. Lucid, G. W. Watson IOP Conf. Series: Materials Science and Engineering
A folded [2 × 2] metallo-supramolecular grid from a bis-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) ligand Dawn E. Barry, Chris S. Hawes, Joseph P. Byrne, Bjørn la Cour Poulsen, Manuel Ruether, John E. O’Brien and Thorfinnur Gunnlaugsson Dalton Trans.
A coupled lattice boltzmann - immersed boundary method to model the behaviour of thin flexible structures in fluids Specklin M., Albadawi A., Connolly R., Breen B. and Delaure Y. HEFAT 2017 conference
Advantages of formulating an evolution equation directly for elastic distortional deformation in finite deformation plasticity M. B. Rubin, P. Cardiff Comput. Mech.
A Lagrangian cell-centred finite volume method for metal forming simulation P. Cardiff, Ž. Tukovic, P. De Jaeger, M. Clancy and A. Ivankovic Int. J. Numer. Meth. Engng
Evolutionary restoration of fertility in an interspecies hybrid yeast, by whole-genome duplication after a failed mating-type switch Ortiz-Merino RA, Kuanyshev N, Braun-Galleani S, Byrne KP, Porro D, Branduardi P and Wolfe KH PLoS Biol.
Familial Mutations May Switch Conformational Preferences in α-Synuclein Fibrils Liang Xu, Buyong Ma, Ruth Nussinov, and Damien Thompson ACS Chem. Neurosci.
Motion of Fullerenes around Topological Defects on Metals: Implications for the Progress of Molecular Scale Devices Peter Nirmalraj, Ronan Daly, Nazario Martin, and Damien Thompson ACS Appl. Mater. Interfaces
Supramolecular Structure of the Monolayer Triggers Odd–Even Effects in the Tunneling Rates across Noncovalent Junctions on Graphene Peng Song, Damien Thompson, Harshini V. Annadata, Sarah Guerin, Kian Ping Loh, and Christian A. Nijhuis J. Phys. Chem. C
Chromospheric Inversions of a Micro-flaring Region A. Reid, V. Henriques, M. Mathioudakis, J. G. Doyle, and T. Ray Astrophys. J.
Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation Chong-Wen Zhou, John M. Simmie, Kieran P. Somers, C. Franklin Goldsmith, and Henry J. Curran J. Phys. Chem. A
Land-atmosphere coupling in EURO-CORDEX evaluation experiments Sebastian Knist, Klaus Goergen, Erasmo Buonomo, Ole Bøssing Christensen, Augustin Colette, Rita M. Cardoso, Rowan Fealy, Jesús Fernández, Markel García-Díez, Daniela Jacob, Stergios Kartsios, Eleni Katragkou, Klaus Keuler, Stephanie Mayer, Erik van Meijga J. Geophys. Res. Atmos.
Future changes in European severe convection environments in a regional climate model ensemble Tomáš Púčik, Pieter Groenemeijer, Anja T. Rädler, Lars Tijssen, Grigory Nikulin, Andreas F. Prein, Erik van Meijgaard, Rowan Fealy, Daniela Jacob, and Claas Teichmann J. Climate
A Thermodynamically Motivated Framework for Predicting Cell Spread on Patterned Substrates Eóin McEvoy, Siamak S Shishvan, Patrick McGarry, Vikram S Deshpande Bioengineering in Ireland 2017
A Thermodynamic Statistical Mechanics Model to Investigate the Influence of Ligand Density and Substrate Stiffness on Cell Spreading Eóin McEvoy, Siamak S Shishvan, Patrick McGarry, Vikram S Deshpande Summer Biomechanics, Bioengineering, and Biotransport Conference
Free Energy Analysis of Cell Spreading Eóin McEvoy, Vikram Deshpande, and Patrick McGarry J. Mech. Behav. Biomed. Mater.
NAO and Extreme Ocean States in the Northeast Atlantic Ocean Gleeson, Emily, Sarah Gallagher, Colm Clancy, and Frédéric Dias Adv. Sci. Res.
The Future Northeast Atlantic Wave Energy Potential under Climate Change Jelena Janjic, Sarah Gallagher, and Frederic Dias Proceedings of the Twenty-seventh (2017) International Ocean and Polar Engineering Conference
Blazar Variability from Turbulence in Jets Launched by Magnetically Arrested Accretion Flows Michael O' Riordan, Asaf Pe'er, and Jonathan C. McKinney Astrophys. J.
The role of anharmonic phonons in under-barrier spin relaxation of single-molecule magnets. A Lunghi, F Totti, R Sessoli and S Sanvito Nat. Commun.
Group V adsorbate structures on vicinal Ge(001) surfaces determined from the optical spectrum S. Banerjee, C. H. Patterson, and J. F. McGilpb Appl. Phys. Lett.
Dielectric Anisotropy of the GaP / Si ( 001 ) Interface from First-Principles Theory P. Kumar and C. H. Patterson Phys. Rev. Lett.
Parafermionic clock models and quantum resonance N. Moran, D. Pellegrino, J. K. Slingerland, and G. Kells Phy. Rev. B
Computational studies of membrane proteins: from sequence to structure to simulation Phillip J Stansfeld Curr. Opin. Struct. Biol.
Structural insights into the mechanism of the membrane integral N-acyltransferase step in bacterial lipoprotein synthesis Maciej Wiktor, Dietmar Weichert, Nicole Howe, Chia-Ying Huang, Vincent Olieric, Coilín Boland, Jonathan Bailey, Lutz Vogeley, Phillip J. Stansfeld, Nienke Buddelmeijer, Meitian Wang & Martin Caffrey Nat. Comm.
Numerical Simulation of Stent Angioplasty with Predilation: An Investigation into Lesion Constitutive Representation and Calcification Influence C. Conway, J. P. McGarry, E. R. Edelman, P. E. McHugh Ann. Biomed. Eng.
Thiophene/thiazole-benzene replacement on guanidine derivatives targeting α2-Adrenoceptors Aoife Flood, Cristina Trujillo, Goar Sanchez-Sanz, Brendan Kelly, Carolina Muguruza, Luis F. Callado, Isabel Rozas Eur. j. Med. Chem.
Reinventing solid state electronics: Harnessing quantum confinement in bismuth thin films Farzan Gity, Lida Ansari, Martin Lanius, Peter Schüffelgen, Gregor Mussler, Detlev Grützmacher, and J. C. Greer Appl. Phys. Lett.
Evolutionary restoration of fertility in an interspecies hybrid yeast, by whole-genome duplication after a failed mating-type switch Raúl A. Ortiz-Merino, Nurzhan Kuanyshev, Stephanie Braun-Galleani, Kevin P. Byrne, Danilo Porro, Paola Branduardi, Kenneth H. Wolfe PLoS Bio.
Hydrogen-bond dynamics at the bio–water interface in hydrated proteins: a molecular-dynamics study Prithwish K. Nandi, Niall J. English, Zdenek Futera and Antonio Benedetto Phys. Chem. Chem. Phys.
Numerical simulation of a vertical axis wind turbine airfoil experiencing dynamic stall at high Reynolds numbers Brian Hand , Ger Kelly, Andrew Cashman Comput. Fluids
A LOFAR detection of the low-mass young star T TAU at 149 MHz Colm P. Coughlan, Rachael E. Ainsworth, Jochen Eislöffel, Matthias Hoeft, Alexander Drabent, Anna M. M. Scaife, Tom P. Ray, Martin E. Bell, Jess W. Broderick, Stéphane Corbel, Jean-Mathias Grießmeier, Alexander J. van der Horst, Joeri van Leeuwen, Sera Markoff, Malgorzata Pietka, Adam J. Stewart, Ralph A. M. J. Wijers, and Philippe Zarka Astrophys. J.
Catalytic asymmetric Tamura cycloadditions involving nitroalkenes Francesco Manoni, Umar Farid, Cristina Trujillo and Stephen J. Connon Org. Biomol. Chem.
Lone-Pair Hole on P: P···N Pnicogen Bonds Assisted by Halogen Bonds Janet E. Del Bene, I. Akorta, J. Elguero, G. Sanchez-Sanz J. Phys. Chem. A
An insight on the aromatic changes in closed shell icosagen, tetrel and pnictogen phenalenyl derivatives C. Trujillo, G. Sanchez-Sanz, I. Akorta, J. Elguero Struct. Chem.
Theoretical Study of Intramolecular Interactions in Peri-Substituted Naphthalenes: Chalcogen and Hydrogen Bonds Goar Sanchez–Sanz, Ibon Alkorta and José Elguero Molecules
First-principles spin-transfer torque in CuMnAs|GaP|CuMnAs junctions Stamenova, M., Mohebbi, R., Seyedyazdi, J., Rungger, I., & Sanvito, S. Phys. Rev. B; Rapid Communications
Ultrafast demagnetizing fields from first principles. Simoni, J., Stamenova, M., Sanvito, S. Phys. Rev. B
Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires Lida Ansari, Farzan Gity and James C Greer J. Phys.: Condens. Matter
R-matrix-incorporating-time theory of one-electron atomic and molecular systems in intense laser fields Cathal Ó Broin and L. A. A. Nikolopoulos J. Phys. B
Identification of coding and non-coding mutational hotspots in cancer genomes Scott W. Piraino, Simon J. Furney BMC Genomics
In Vitro and In Vivo Investigations into the Carbene Gold Chloride and Thioglucoside Anticancer Drug Candidates NHC-AuCl and NHC-AuSR W. Walther, O. Dada, C. O’Beirne, I. Ott, G. Sanchez-Sanz, C. Schmidt, C.Werner, X.Zhu and M.Tacke Lett. Drug Des. Discov.


Title Authors Publication
A computer test of holographic flavour dynamics Veselin G. Filev, Denjoe O’Connor ‎J. High Energy Phys.
Effects of Network Structure, Competition and Memory Time on Social Spreading Phenomena James P. Gleeson, Kevin P. O’Sullivan, Raquel A. Baños, and Yamir Moreno Phys. Rev. X
Investigation into the Solid and Solution Properties of Known and Novel Polymorphs of the Antimicrobial Molecule Clofazimine Pauric Bannigan, Jacek Zeglinski, Matteo Lusi, John O’Brien, and Sarah P. Hudson Cryst. Growth Des.
Tailoring Cocrystal and Salt Formation and Controlling the Crystal Habit of Diflunisal Anuradha R. Pallipurath, Francesco Civati, Magdalene Eziashi, Elaf Omar, Patrick McArdle, and Andrea Erxleben Cryst. Growth Des.
Structure and Reducibility of CeO2 Doped with Trivalent Cations Aoife K. Lucid, Patrick R. L. Keating, Jeremy P. Allen, and Graeme W. Watson J. Phys. Chem. C
Magnetic flux cancellation in Ellerman bombs A. Reid1,2, M. Mathioudakis, J. G. Doyle, E. Scullion, C. J. Nelson, V. Henriques, and T. Ray Astrophys. J.
Abu-MaTran at WMT 2016 Translation Task: Deep Learning, Morphological Segmentation and Tuning on Character Sequences Vıctor M. Sanchez-Cartagena, Antonio Toral Proceedings of the First Conference on Machine Translation
Atypical late-time singular regimes accurately diagnosed in stagnation-point-type solutions of 3D Euler ows Rachel M. Mulungye, Dan Lucas and Miguel D. Bustamante J. Fluid Mech.
Phase and precession evolution in the Burgers equation Michele BuzzicottiBrendan P. MurrayLuca BiferaleMiguel D. Bustamante Eur. Phys. J. E
Modelling of the Ventricular Myocardium: An Approach for Anisotropy, Compressibility, and Contractility Eóin McEvoy and Patrick McGarry Bioengineering in Ireland 2016
Remodelling of Cardiac Cells and Tissue: A Multi-Scale Framework Eóin McEvoy and Patrick McGarry 19th Sir Bernard Crossland Symposium
Analysis of Cell Spreading on Micropatterned Substrates Using a Thermodynamically Consistent Non-Local Active Model Eóin McEvoy, Tommaso Ristori, Sandra Loerakker, Vikram S. Deshpande, Patrick McGarry Summer Biomechanics, Bioengineering, and Biotransport Conference (SB3C)
Learning Multiple Views with Orthogonal Denoising Autoencoders TengQi Ye, Tianchun Wang, Kevin McGuinness, Yu Guo, and Cathal Gurrin MultiMedia Modeling
Twenty-first century wave climate projections for Ireland and surface winds in the North Atlantic Ocean Gallagher, S., E. Gleeson, R. Tiron, R. McGrath, and F. Dias Adv. Sci. Res.
Wave climate projections for Ireland for the end of the 21st century including analysis of EC-Earth winds over the North Atlantic Ocean Gallagher, S., E. Gleeson, R. Tiron, R. McGrath, and F. Dias Int. J. Climatol.
The Nearshore Wind and Wave Energy Potential of Ireland: A High Resolution Assessment of Availability and Accessibility Gallagher, S., R. Tiron, E. Whelan, E. Gleeson, F. Dias, and R. McGrath Renew. Energy
Theoretical Optimization of Pore Size and Chemistry in SIFSIX-3-M Hybrid Ultramicroporous Materials Ahmad Ziaee, Drahomir Chovan, Matteo Lusi, John J. Perry, Michael J. Zaworotko, and Syed A. M. Tofail Cryst. Growth Des.
Reflectance anisotropy spectroscopy of the Si(111)-(5 × 2)Au surface C. H. Patterson, S. Banerjee, and J. F. McGilp Phys. Rev. B
Structure, binding energy and chiral discrimination in oxathiirane homodimers G. Sanchez-Sanz, C. Trujillo, I. Alkorta Comput. Theor. Chem.
Phosphorylation of RAF Kinase Dimers Drives ConformationalChanges that Facilitate Transactivation Pablo G. Jambrina, Nora Rauch,Ruth Pilkington, Katja Rybakova, Lan K. Nguyen, Boris N. Kholodenko, Nicolae-Viorel Buchete, Walter Kolch, Edina Rosta Angew. Chem. Int.Ed.
Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers Cathal T. Leahy, Ronan D. Murphy, Gerhard Hummer, Edina Rosta, and Nicolae-Viorel Buchete J. Phys. Chem. Lett.
Improving Model Simulations of Volcanic Emission Clouds and Assessing Model Uncertainties Kristiansen, N. I., D. Arnold, C. Maurer, J. Vira, R. Radulescu, D. Martin, A. Stohl, K. Stebel, M. Sofiev, C. O'Dowd, G. Wotawa Natural Hazard Uncertainty Assessment: Modeling and Decision Support
Structural basis of lipoprotein signal peptidase II action and inhibition by the antibiotic globomycin Vogeley L, El Arnaout T, Bailey J, Stansfeld PJ, Boland C, Caffrey M. Science
Role of spin-orbit interaction in the ultrafast demagnetization of small iron clusters. Stamenova, M., Simoni, J., & Sanvito, S. Phys. Rev. B
Enriching Phrase Tables for Statistical Machine Translation Using Mixed Embeddings Peyman Passban, Qun Liu and Andy Way Proceedings of COLING 2016, the 26th International Conference on Computational Linguistics: Technical Papers
Validation of a Database of Formation Enthalpies and of Mid-level Model Chemistries Simmie, J. M.; Sheahan, J.N. J. Phys. Chem. A
Modelling Nitrogen Species as Pollutants: Thermochemical Influences Bugler, J.;Somers, K. P.; Simmie, J. M.; Guethe, F.; Curran, H.J. J. Phys. Chem. A
Towards the Development of a Funda­mentally-based Chemical Model for Cyclopentanone: High Pressure Limit Rate Constants for H-atom Abstraction and Fuel Radical Decomposition Zhou, C-W.; Simmie, J. M.; Pitz, W. J.; Curran, H. J. J. Phys. Chem. A
An Experimental and Kinetic Modeling Study of γ-Valerolactone Pyrolysis De Bruycker, R.; Carstensen, H.-H.; Reyniers, M.-F.; Marin, G. B.; Simmie, J. M.; Van Geem, K. M. Combust. Flame
A sub kBT/q semimetal nanowire field effect transistor L. Ansari, G. Fagas, F. Gity, and J. C. Greer Appl. Phys. Lett.
Atomic-scale simulation of semimetal-to-semiconductor transition in bismuth nanowires for future generation of nanoelectronic devices Lida Ansari, Farzan Gity, and James C. Greer Proceedings of the 16th IEEE International Conference on Nanotechnology
Energy projection and modified Laughlin states Fremling M., Fulsebakke J., Moran N., Slingerland J. K. Phys. Rev. B
Success and failure of the plasma analogy for Laughlin states on a torus Mikael Fremling J. Phys. A
A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systems Cristina Trujillo, Viola Previtali, Isabel Rozas Theor. Chem. Acc.
Energy projection and modified Laughlin states Fremling M., Fulsebakke J., Moran N., Slingerland J. K. Phys. Rev. B
Success and failure of the plasma analogy for Laughlin states on a torus Mikael Fremling J. Phys. A: Math. Theor.
Conformations of Myoglobin-Derived Peptides at the Air−Water Interface David L. Cheung Langmuir
PP-Rotation, P-inversion and metathesis in diphosphines studied by DFT calculations: comments on some literature conflicts A. D. Molloy, G. Sanchez-Sanz, D. G. Gilheany Inorganics
Coarse Master Equation-Based Analysis of N-Methylation and Temperature Effects on the Dynamics of Cyclic Peptides A. Crowe, G. Sánchez-Sanz, B. Tywoniuk, Denis. C. Shields, N.-V. Buchete Biophys. J
Weak interactions within nitryl halide heterodimers D. Quiñonero, A. Bauzá, G. Sanchez-Sanz, C. Trujillo, I. Alkorta, J. Elguero New J. Chem.
A Lagrangian cell-centred finite volume method for metal forming simulation P. Cardiff, Ž. Tuković, P. De Jaeger, M. Clancy, A. Ivanković Int. J. Numer. Meth. Engng.
A block-coupled Finite Volume methodology for linear elasticity and unstructured meshes P. Cardiff, Ž. Tuković, H. Jasak, A. Ivanković Comput. Struct.
Tilted transverse isotropic reverse time migration with angle gathers: Implementation and efficiency Sean J. Delaney, Gareth S. O'Brien, Ruairi Short, Gilles Civario GEOPHYSICS
SARAH Domain-Mediated MST2-RASSF Dimeric Interactions G. Sanchez-Sanz, B. Tywoniuk, D. Matallanas, D. Romano, L Nguyen, B. Kholodenko, E. Rosta, W. Kolch, N.-V. Buchete PLoS Comput. Bio.
Reactivity of metal oxide nanocluster modified rutile and anatase TiO 2: Oxygen vacancy formation and CO 2 interaction Fronzi, Marco; Daly, William; Nolan, Michael Appl. Catal., A.
Cation doping size effect for methane activation on alkaline earth metal doping of the CeO 2 (111) surface Carey, JJ; Nolan, M Catal. Sci. Technol.
Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm Nolan, Michael; Deskins, N Aaron; Schwartzenberg, Kevin C; Gray, Kimberly A; J. Phys. Chem. C
Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials Fronzi, Marco; Iwaszuk, Anna; Lucid, Aoife; Nolan, Michael J. Phys. Condens. Matter
Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2. Nolan, Michael; Iwaszuk, Anna; Lucid, Aoife K; Carey, John J; Fronzi, Marco; Adv. Mater.
Competition between intramolecular hydrogen and pnictogen bonds in protonated systems Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero Theor. Chem. Acc.
Aromatic changes in isoelectronic derivatives of phenalenyl radicals by central carbon replacement G. Sanchez-Sanz, C. Trujillo, I. Alkorta, J. Elguero Tetrahedron
Enhanced Oxidation Activity from Modified Ceria: MnOx-ceria, CrOx-ceria and Mg doped VOx-ceria Nolan, Michael; Ganduglia-Pirovano, M. Veronica; Applied Catalysis B: Environmental
Binary functionalization of H: Si (111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing Arefi, Hadi H; Nolan, Michael; Fagas, Giorgos; Phys. Chem. Chem. Phys.
Multifunctional photo/thermal catalysts for the reduction of carbon dioxide Schwartzenberg, KC; Hamilton, JWJ; Lucid, AK; Weitz, E; Notestein, J; Nolan, M; Byrne, JA; Gray, KA; Catalysis Today
Low Valence Cation Doping of Bulk Cr2O3: Charge Compensation and Oxygen Vacancy Formation Carey, John J.; Legesse, Merid; Nolan, Michael; J. Phys. Chem. C
First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions Fronzi, Marco; Tateyama, Yoshitaka; Marzari, Nicola; Nolan, Michael; Traversa, Enrico; Materials for Renewable and Sustainable Energy
High resolution VLBI polarisation imaging of AGN with the Maximum Entropy Method Colm P. Coughlan; Denise C. Gabuzda Mon. Not. Roy. Astron. Soc.
Theoretical analysis of influence of random alloy fluctuations on the optoelectronic properties of site-controlled (111)-oriented InGaAs/GaAs quantum dots R. Benchamekh, S. Schulz, and E. P. O’Reilly Phys. Rev. B
Unsteady natural convection heat transfer from a pair of vertically aligned horizontal cylinders Pelletier P, Murray DB & Persoons T Int. J. Heat Mass Transfer
Modulating intramolecular pnictogen bonds: P···N in naphthalene Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero Phys.Chem.Chem.Phys
Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO2 John J. Carey, Michael Nolan j.appcatb
Small field detector correction factors kfclin,fmsrQclin,Qmsr k Q clin Q msr f clin f msr for silicon-diode and diamond detectors with circular 6 MV fields derived using both empirical and numerical methods D. J. O’Brien1, L. León-Vintró and B. McClean Med. Phys
Pion-pion scattering and the timelike pion form factor from Nf = 2 + 1 lattice QCD simulations using the stochastic LapH method John Bulava, Ben Herz, Brendan Fahy, K. J. Juge, Colin Morningstar, Chik Him Wong PoS
Towards string breaking with 2+1 dynamical fermions using the stochastic LapH method Vanessa Koch, John Bulava, Ben Hörz, Francesco Knechtli, Graham Moir, Colin Morningstar, Mike Peardon PoS
Micromechanical finite element modelling of thermo-mechanical fatigue for P91 steels Dong-Feng Lia, Richard A. Barrett, Padraic E. O’Donoghue, Chris J. Hyde, Noel P. O’Dowd, Sean B. Leen IJF
Cyclic plasticity of welded P91 material for simple and complex power plant connections Ming Lia, Richard A. Barrett, Stephen Scully, Noel M. Harrison, Sean B. Leena, Padraic E. O’Donoghue IJF
A Study of π–π Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbon/Nucleobase Complexes Cristina Trujillo, Goar Sanchez-Sanz ChemPhysChem


Title Authors Publication
A Semi-Automated Tool Flow for Roofline Anaylsis of OpenCL Kernels on Accelerators Servesh Muralidharan, Kenneth O’Brien, Christian Lalanne H2RC'17
Network cloning unfolds the effect of clustering on dynamical processes Ali Faqeeh, Sergey Melnik and James P. Gleeson Phys. Rev. E
Symmetry-plane model of 3D Euler ows and mapping to regular systems to improve blowup assessment using numerical and analytical solutions Rachel M. Mulungye, Dan Lucas and Miguel D. Bustamante J. Fluid Mech.
Anisotropy, Compressibility, and Contractility of the Myocardial Tissue Eóin McEvoy, Vikram S. Deshpande, Patrick McGarry Irish Mechanics Society (IMS) and the Irish Society for Scientific Engineering & Computation (ISSEC)
Atomic and electronic structures of Si(1 1 1) -Au and (6 × 6)-Au surfaces C. H. Patterson J. Phys. Condens. Matt.
Gas and heat dynamics of a micro-scaled atmospheric pressure plasma reference jet Seán Kelly, Judith Golda, Miles M Turner and Volker Schulz-von der Gathen J. Phys. D: Appl. Phys.
Modulation of Alzheimer’s Aβ Protofilament-Membrane Interactions by Lipid Headgroups Florentina Tofoleanu, Bernard R. Brooks, and Nicolae-Viorel Buchete ACS Chem. Neurosci., 2015, 6 (3), pp 446–455
Exposure of chick embryos to cadmium changes the extra-embryonic vascular branching pattern and alters expression of VEGF-A and VEGF-R2 Anna Kaskova Gheorghescu, Bartlomiej Tywoniuk, Johannes Duess, Nicolae-Viorel Buchete, Jennifer Thompson Toxicology and Applied Pharmacology
Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory Zoe Cournia, Toby W. Allen, Ioan Andricioaei, Bruno Antonny, Daniel BaumGrace Brannigan, Nicolae-Viorel Buchete et al. J Membrane Biol
A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3 and G4) Simmie, J. M. J. Phys. Chem. A
Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran Urness, K. N., Guan, Q., Troy, T.P., Ahmed, M., Daily, J. W., Ellison, G. B., Simmie, J. M. J. Phys. Chem. A
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1bd) against the Active Thermochemical Tables: Formation Enthalpies of Radicals Somers, K. P., Simmie, J. M. J. Phys. Chem. A
Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical Aspects Würmel, J, Simmie, J. M., Losty, M. M., McKenna, C. D. J. Phys. Chem. A
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies Simmie, J.M.; Somers, K.P. J. Phys. Chem. A
Assessment of Density Functionals for the Estimation of Enthalpies of Formation, Barrier Heights and Ionisation Potentials of Selected C1–C5 Oxygenates El-Nahas, A.; Simmie, J.M.; Mangood, A.H.; Hirao, K.; Song, J-W.; Watson, M.A.; Taketsugu, T.; Koga, N. Mol. Phys.
Critical Evaluation of Thermochemical Properties of C1–C4 Species: Updated Group-Contributions to Estimate Thermochemical Properties S. M. Burke, J. M. Simmie, and H. J. Curran J. Phys. Chem. Ref. Data
Experimental and Computational Study of the Initial Decomposition of Gamma-Valerolactone De Bruycker, R.; Carstensen, H.-H.; Simmie, J. M.; Van Geem, K. M.; Marin, G. Proc. Combust. Inst.
Strained Semimetallic and Semiconducting SnNW Lida Ansari, Giorgos Fagas, and James C. Greer Proceedings of the 15th IEEE International Conference on Nanotechnology
Gas phase infrared spectra from quasi-classical Kubo time correlation functions J. Beutier, R. Vuilleumier, S. Bonella, G. Ciccotti Mol. Phys.
A Structural Model of the Human α7 Nicotinic Receptor in an Open Conformation Letizia Chiodo, Thérèse E. Malliavin, Luca Maragliano, Grazia Cottone , Giovanni Ciccotti PLoS ONE
Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions Cristina Trujillo, Ana A. Rodriguez-Sanz, Isabel Rozas Molecules
A chromatin-independent role of Polycomb-like 1 to stabilize p53 and promote cellular quiescence Gerard L. Brien, Evan Healy, Emilia Jerman, Eric Conway, Elisa Fadda, Darragh O'Donovan, Andrei V. Krivtsov, Alan M. Rice, Conor J. Kearney, Andrew Flaus, Simon S. McDade, Seamus J. Martin, Aoife McLysaght, David J. O'Connell, Scott A. Armstrong and Adrian P. Bracken Gen. Develop.
The role of conformational selection in the molecular recognition of the wild type and mutants XPA67-80 peptides by ERCC1. Elisa Fadda Proteins
Role of the Head- and/or Tail-Groups of Adsorbed -[Xhead-group]-Alkyl-[Xtail-group] (X = O(H), NH(2), S(H)) Chains on Controlling the Work Function of Functionalized H:Si(111) Surface Arefi, Hadi; Nolan, Michael; Fagas, Giorgos; J. Phys. Chem. C
The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling Garcia, Juan C; Nolan, Michael; Deskins, N Aaron; J. Chem. Phys.
On the numerical–experimental analysis and scaling of convective heat transfer to pulsating impinging jets Sajad Alimohammadi, Darina B. Murray, Tim Persoons Int. J. of Thermal Sciences
R matrix incorporating time method for H2+ in short and intense laser fields Cathal Ó Broin and L. A. A. Nikolopoulos Phys. Rev. A
Neolithic and Bronze Age migration to Ireland and establishment of the insular Atlantic genome Cassidy L.M., Martiniano R., Murphy E.M., Teasdale M.D., Mallory J., Hartwell B. and Bradley D.G. Proc. Natl. Acad. Sci. USA
Ternary structure reveals mechanism of a membrane diacylglycerol kinase Dianfan Li, Phillip J. Stansfeld, Mark S. P. Sansom, Aaron Keogh, Lutz Vogeley, Nicole Howe, Joseph A. Lyons, David Aragao, Petra Fromme, Raimund Fromme, Shibom Basu, Ingo Grotjohann, Christopher Kupitz, Kimberley Rendek, Uwe Weierstall, Nadia A. Zatsepin, Vadim Cherezov, Wei Liu, Sateesh Bandaru, Niall J. English,.., Martin Caffrey Nat. Commun.
Oxygen Mass Transport in Stented Coronary Arteries EA Murphy, AS Dunne, DM Martin, FJ Boyle Ann Biomed Eng
Halogen, Chalcogen and Pnictogen Interactions in (XNO2)2 (X=F, Cl, Br, I) Homodimers C. Trujillo, G. Sanchez-Sanz, I. Alkorta, J. Elguero New J. Chem.
Ensemble of regional climate model projections for Ireland Dr. Paul Nolan (ICHEC) EPA Report 159
Adaptive Evolution as a Predictor of Species-Specific Innate Immune Response Webb AE, Gerek ZN, Morgan CC, Walsh TA, Loscher CE, Edwards SV & O'Connell MJ Mol. Biol. Evol.
Upper Palaeolithic genomes reveal deep roots of modern Eurasians Jones EP, Gonzalez-Fortes G, Connell S, Siska V, Eriksson A, Martiniano R., McLaughlin RL, Gallego Llorente M, Cassidy LM, Gamba C, Meshveliani T., Bar-Yosef O, Muller W, Belfer-Cohen A, Matskevich Z, Jakeli N, Higham TFG, Currat M, Lordkipanidze D, Hofreiter M, Manica A, Pinhasi R & Bradley DG Nat. Comm.
Understanding the proton transfer under hydration effects of 3-hydroxypyrazole tautomers: A theoretical study Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero ChemPhysChem
Flow-parametric regulation of shear-driven phase separation in two and three dimensions Lennon Ó Náraigh, Selma Shun, and Aurore Naso Phys Rev E
On O(a2) effects in gradient flow observables S. Sint and A. Ramos PoS LATTICE2014
MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes P. J. Stansfeld, J. E. Goose, M. Caffrey, E. P. Carpenter, J. L. Parker, S. Newstead and M. S. P. Sansom Structure
Effect of CNT waviness and van der Waals interaction on the nonlinear compressive behaviour of epoxy/CNT nanocomposites D. Weidt, Ł. Figiel Composites Science and Technology
RTM-DCU: Predicting Semantic Similarity with Referential Translation Machines E. Biçici SemEval 2015
Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene G. Sanchez-Sanz, C. Trujillo, I. Rozas and I. Alkorta Phys. Chem. Chem. Phys.
QuEst for High Quality Machine Translation E. Biçici and L. Specia The Prague Bulletin of Mathematical Linguistics
Ensemble Regional Climate Model Projections for Ireland P. Nolan EPA Climate Change Report
A high-resolution, multi-model analysis of Irish temperatures for the mid 21st-century John O’Sullivan, Paul Nolan et al. International Journal of Climatology
Capturing the embryonic stages of self-assembly - design rules for molecular computation P. N. Nirmalraj, D. Thompson and H. E. Riel Scientific Reports
Single atom anisotropic magnetoresistance on topological insulator surface A. Narayan, I. Rungger, and S. Sanvito New J. Phys.
Single-atom based coherent quantum interference device structure B. Naydenov, I. Rungger, M. Mantega, S. Sanvito, and J. J. Boland Nano Lett.
Local Analysis of Wave Fields Produced from Hindcasted Rogue Wave Sea States F. Dias, J. Brennan, S. Ponce de Leon, C. Clancy and J. Dudley ASME Conference
Wave Interaction with and Oscillating Wave Surge Converter, Part I: Viscous Effects Y. Wei, A. Rafiee, A. Henry and F. Dias Ocean Engineering
The nearshore wind and wave energy potential of Ireland : a high resolution assessment of availability and accessibility S. Gallagher, R. Tiron, E. Whelan, E. Gleeson, F. Dias and R. McGrath Renewable Energy
On the Anisotropic Nature of MRI-Driven Turbulence in Astrophysical Disks Gareth C. Murphy and Martin E. Pessah ApJ
Conformational dynamics and aggregation behavior of piezoelectric diphenylalanine peptides in an external electric field C. M. Kelly, T. Northey, K. Ryan, B. R. Brooks, A. L. Kholkin, B. J. Rodriguez, and N.-V. Buchete Biophys. Chem.
Structure and dynamics of the fi bronectin-III domains of Aplysia californica cell adhesion molecules C. M. Kelly, J. Muzard, B. R. Brooks, G. U. Lee and N.-V. Buchete Phys. Chem. Chem. Phys.
Precursor Adsorption on Copper Surfaces as the First Step During the Deposition of Copper: A Density Functional Study with van der Waals Correction Y. Maimaiti and S. D. Elliott J. Phys. Chem. C
Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions M. Shirazi and S. D. Elliott Nanoscale
Controlling the direction of rectification in a molecular diode L. Yuan, N. Nerngchamnong, L. Cao, H. Hamoudi, E. del Barco, M. Roemer, R.K. Sriramula, D. Thompson and C.A. Nijhuis Nature Communications
Reflectance anisotropy spectroscopy of clean and Sb covered Ge(001) surfaces and comparison with Si(001) surfaces S. Banerjee, J. F. McGilp and C. H. Patterson Phys. Stat. Sol. B
Domain Adaptation for Machine Translation with Instance Selection Ergun Bicici The Prague Bulletin of Mathematical Linguistics
Aromatic behaviour of benzene and naphthalene upon pnicogen substitutions Goar Sanchez-Sanz Tetrahedron
Theoretical study of cyanophosphines: Pnicogen vs. dipole-dipole interactions Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero Comput. Theor. Chem.


Title Authors Publication
Competition-Induced Criticality in a Model of Meme Popularity James P. Gleeson, Jonathan A. Ward, Kevin P. O’Sullivan, and William T. Lee Phys. Rev. Lett.
Modelling of Atherosclerotic Plaque for Use in a Computational Test-Bed for Stent Angioplasty C. Conway, J. P. McGarryP. E. McHugh Ann. Biomed. Eng.
Molecular mechanisms of asymmetric RAF dimer activation Pablo G. Jambrina, Olga Bohuszewicz, Nicolae-Viorel Buchete, Walter Kolch and Edina Rosta Biochem. Soc. Trans.
Methane clathrate hydrate nucleation mechanism by advanced molecular simulation Lauricella, M.a, Meloni, S.ab , English, N.J.c, Peters, B.d, Ciccotti, G.ae J. Phys. Chem. C
Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling M. Pourali, S. Meloni, F. Magaletti, A. Maghari, C. M. Casciola, G. Ciccotti J. Chem. Phys.
Key scientific challenges in current rechargeable non-aqueous Li–O 2 batteries: experiment and theory MD Bhatt, H Geaney, M Nolan, C O'Dwyer Phys. Chem. Chem. Phys.
First principles investigation of anion-controlled red shift in light absorption in ZnX (X= O, S, Se) nanocluster modified rutile TiO 2 A Iwaszuk, AK Lucid, KM Razeeb, M Nolan J. Mater. Chem. A
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 M Legesse, M Nolan, G Fagas J. Appl. Phys.
Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H: Si (111) Surface Arefi, Hadi H; Nolan, Michael; Fagas, Giorgos; Langmuir
Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters Nolan, Michael; Iwaszuk, Anna; Gray, Kimberly A; J. Phys. Chem. C
Thermal Management Using Pulsating Jet Cooling Technology S Alimohammadi, P Dinneen, T Persoons and D B Murray Journal of Physics
A Numerical-Experimental Study of Heat Transfer Enhancement Using Unconfined Steady and Pulsating Turbulent Air Jet Impingement Sajad Alimohammadi, Tim Persoons, Darina B. Murray IHTC
Experimental Validation of a Computational Fluid Dynamics Methodology for Transitional Flow Heat Transfer Characteristics of a Steady Impinging Jet Sajad Alimohammadi, Darina B. Murray and Tim Persoons J. Heat Transfer
Analytical approach to the dynamics of facilitated spin models on random networks Peter G. Fennell, James P. Gleeson, and Davide Cellai Phys. Rev. E 90, 032824
Finite strain compressive behaviour of CNT/epoxy nanocomposites: 2D versus 3D RVE-based modelling D. Weidt, Ł. Figiel Computational Materials Science
Assessing the combined use of reduced tillage and cover crops for mitigating greenhouse gas emissions from arable ecosystem M. Abdalla, A. Hastings, P. Nolan et al. Geoderma
Simulating the future wind energy resource of Ireland using the COSMO-CLM model P. Nolan, P. Lynch and C. Sweeney Wind Energy
Efficient spin injection and giant magnetoresistance in Fe/MoS_2/Fe junctions K. Dolui, A. Narayan, I. Rungger, and S. Sanvito Phys. Rev. B
Ab-initio transport across Bismuth Selenide surface barriers A. Narayan, I. Rungger, A. Droghetti, and S. Sanvito Phys. Rev. B
Can small islands protect nearby coasts from tsunamis ? An active experimental design approach T. S. Stefanakis , E. Contal , N. Vayatis , F. Dias and C. E. Synolakis Proc. R. Soc. Lond.
On the modelling of tsunami generation and tsunami inundation F. Dias, D. Dutykh, L. O'Brien, E. Renzi and T. Stefanakis Procedia IUTAM
The characteristics of wave impacts on an oscillating wave surge converter A. Henry, A. Rafiee, P. Schmitt, F. Dias and T. Whittaker Journal of Ocean and Wind Energy
A long-term nearshore wave hindcast for Ireland: Atlantic and Irish Sea coasts (1979–2012) S. Gallagher, R. Tiron and F. Dias Ocean Dynamics
Atomistic Kinetic Monte-Carlo Study of Atomic Layer Deposition Derived from Density Functional Theory M. Shirazi and S. D. Elliott J. Comp. Chem.
Decomposition of metal alkylamides, alkyls and halides at reducible oxide surfaces: mechanism of 'clean-up' during atomic layer deposition of dielectrics onto III-V substrates S. Klejna and S. D. Elliott Chem. Mater.
Reflectance anisotropy of the anatase TiO2(001)-(4x1) surface P. Kumar and C. H. Patterson J. Phys. Condens. Matter
Hybrid DFT calculation of 57Fe NMR resonances and orbital order in magnetite C. H. Patterson Phys. Rev. B
Strain induced effects on electronic structure of semi-metallic and semiconducting tin nanowires Lida Ansari, Giorgos Fagas and James C. Greer Appl. Phys. Lett.
The Pyrolysis of 2-Methylfuran: A Quantum Chemical, Statistical Rate Theory and Kinetic Modelling Study K. P. Somers, J. M. Simmie, W. K. Metcalfe, H. J. Curran Phys. Chem. Chem. Phys.
Combined Experimental and Theoretical Study of the Reactivity of Gamma- Butyro- and Related Lactones, with the OH Radical at Room Temperature I. Barnes, S. Kirschbaum, J. M. Simmie J. Phys. Chem. A
Thermochemistry and Kinetics of Angelica and Cognate Lactones J. Wurmel and J. M. Simmie J. Phys. Chem. A
Thermochemistry of C7H16 to C10H22 Alkane Isomers: Primary, Secondary, and Tertiary C-H Bond Dissociation Energies and Effects of Branching J. M. Hudzik, J. W. Bozzelli, J. M. Simmie J. Phys. Chem. A
A computational study of 3-azonia-, 3-phosphonia- and 3-arsonia- spiro[2,2]pentanes and related three-membered heterocycles Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, José Elguero ChemPhysChem
Performance Improvement in Kernels by Guiding Compiler Auto-Vectorization Heuristics W. Killian, R. Miceli, E. Park, M. Alvarez Vega and J. Cavazos PRACE Whitepaper
Scaling Coupled Climate Models to Exascale: OpenACC-enabled EC-Earth3, Earth System Model P. Nolan and A. McKinstry PRACE Whitepaper
An Analysis of State of the Art Tools for Preparing DL_POLY_4 for Exascale B. Benek Gursoy and H. R. Nagel PRACE Whitepaper
Collective Mind: Towards practical and collaborative auto-tuning G. Fursin, R. Miceli, A. Lokhmotov, M. Gerndt, M. Baboulin, A. D. Malony, Z. Chamski, D. Novillo and D. Del Vento Scientific Programming
The Markov chain tree theorem and the state reduction algorithm in commutative semirings B. Benek Gursoy, S. Kirkland, O. Mason and S. Sergeev Linear Algebra Appl.
There Is No 16-Clue Sudoku: Solving the Sudoku Minimum Number of Clues Problem via Hitting Set Enumeration G. McGuire, B. Tugemann and G. Civario Experimental Mathematics
Controlled CO release using photochemical, thermal and electrochemical approaches from the amino carbene complex [(CO)₅CrC(NC₄H₈)CH₃] McMahon, S.; Rochford, J.; Halpin, Y.; Manton, J. C.; Harvey, E. C.; Greetham, G. M.; Clark, I. P.; Rooney, A. D.; Long, C.; Pryce, M. T. PCCP
Porphyrin-cobaloxime complexes for hydrogen production, a photo- and electrochemical study, coupled with quantum chemical calculations Manton, J. C.; Long, C.; Vos, J. G.; Pryce, M. T. Dalton Trans.
A photo- and electrochemical investigation of BODIPY-cobaloxime complexes for hydrogen production, coupled with quantum chemical calculations. Manton, J. C.; Long, C.; Vos, J. G.; Pryce, M. T. PCCP
Excited state evolution towards ligand loss and ligand chelation at group 6 metal carbonyl centres Manton, J. C.; Amirjalayer, S.; Coleman, A.; McMahon, S.; Harvey, E. C.; Greetham, G. M.; Clark, I. P.; Buma, W. J.; Woutersen, S.; Pryce, M. T.; Long, C. Dalton Trans.
Incorporating Cobalt Carbonyl Moieties onto Ethynylthiophene-Based Dithienylcyclopentene Switches. 2. Electro- and Spectroelectrochernical Properties Harvey, E. C. , Areephong, J. , Cafolla, A. A., Long, C. , Browne, W. R. , Feringa, B. L. , Pryce, M. T. Organometallics
Incorporating Cobalt Carbonyl Moieties onto Ethynylthiophene-Based Dithienylcyclopentene Switches. 1. Photochemistry Harvey, E. C. , Areephong, J. , Cafolla, A. A., Long, C., Browne, W. R. , Pryce, M. T. , Feringa, B. Organometallics
The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications John J. Carey, Jeremy P. Allen, David O. Scanlon, Graeme W. Watson, Journal of Solid State Chemistry
Charge Transport Properties of Durene Crystals from First-Principles Carlo Motta and Stefano Sanvito J. Chem. Theory Comput.
Investigating the Role of Solvent−Solute Interaction in Crystal Nucleation of Salicylic Acid from Organic Solvents Dikshitkumar Khamar, Jacek Zeglinski, Donal Mealey, and Åke C. Rasmuson J. Am. Chem. Soc.
Influence of Solvent and Solid-State Structure on Nucleation of Parabens Huaiyu Yang, Michael Svar̈d, Jacek Zeglinski, and ÅkeC.Rasmuson Cryst. Growth Des.
Analysis of the structure and morphology of fenoxycarb crystals Jacek Zeglinski, Michael Svärd, Jolanta Karpinska, Manuel Kuhs, Åke C. Rasmuson J Mol Graph Model.
Estimators of Binary Spatial Autoregressive Models: A Monte Carlo Study Raffaella Calabrese, Johan A. Elkink J. of Regional Sci.
Nitinol stent design – understanding axial buckling D.J. McGrath, B. O׳Brien, M. Bruzzi, P.E. McHugh J. of the Mech. Behavior. of BioMat
RTM-DCU: Referential Translation Machines for Semantic Similarity Ergun Biçici and Andy Way SemEval-2014
Numerical Stochastic Perturbation Theory in the Schrödinger Functional Michele Brambilla, Mattia Dalla Brida, Francesco Di Renzo, Dirk Hesse, Stefan Sint PoS Lattice 2013
Numerical Stochastic Perturbation Theory and the Gradient Flow Mattia Dalla Brida, Dirk Hesse PoS Lattice 2013
Computational fluid dynamics analysis of balloon-expandable coronary stents: Influence of stent and vessel deformation David M. Martin, Eoin A. Murphy, Fergal J. Boyle Medical Eng. & Phys.
Power modulation in an atmospheric pressure plasma jet S. Kelly and M. M. Turner Plasma Sources Sci. Technol.
Generation of reactive species by an atmospheric pressure plasma jet S. Kelly and M. M. Turner Plasma Sources Sci. Technol.
On the hydration of subnanometric antifouling organosilane adlayers: A molecular dynamics simulation Sonia Sheikh, Christophe Blaszykowski, Robert Nolan, Damien Thompson, Michael Thompson J Colloid Interface Sci.
Nanoelectrical analysis of single molecules and atomic-scale materials at the solid/liquid interface Peter Nirmalraj, Damien Thompson, Agustín Molina-Ontoria, Marilyne Sousa, Nazario Martín, Bernd Gotsmann and Heike Riel Nature Materials
A combined XFEM and cohesive zone model for composite laminate microcracking and permeability D.M. Grogan, C.M. Ó Brádaigh, S.B. Leen Composite Structures
Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity Michael Nolan The Journal of chemical physics
Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption Yasheng Maimaiti Michael Nolan Simon D. Elliott Phys. Chem. Chem. Phys.
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 Aoife Lucid, Anna Iwaszuk, Michael Nolan Materials Science in Semiconductor Processing
Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform 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 Fernández-Bolaños 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 Microsystem Technologies
Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts Hiroaki Tada, Qiliang Jin, Anna Iwaszuk, and Michael Nolan J. Phys. Chem. C
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 Merid Legesse, Michael Nolan and Giorgos Fagas J. Appl. Phys.
A simple generative model of collective online behavior Gleeson J.P., Cellai D., Onnela J.-P., Porter M.A. and Reed-Tsochas F. Proc. Natl. Acad. Sci. USA
Referential Translation Machines for Predicting Translation Quality. Ergun Bicici and Andy Way In Proceedings of the Ninth Workshop on Statistical Machine Translation
Parallel FDA5 for Fast Deployment of Accurate Statistical Machine Translation Systems Ergun Bicici, Qun Liu, Andy Way In Proceedings of the Ninth Workshop on Statistical Machine Translation
Enabling Smeagol on Xeon Phi: Lessons Learned Alin M. Elena, Ivan Rungger PRACE whitepaper
Enabling the UCD-SPH code on the Xeon Phi Christian Lalanne, Ashkan Rafiee, Denys Dutykh, Michael Lysaght, Frederic Dias PRACE
Investigating Performance Benefits from OpenACC Kernel Directives Benjamin Eagan, Gilles Civario, Renato Miceli Advances in Parallel Computing
Conformational Changes in Acetylcholine Binding Protein Investigated by Temperature Accelerated Molecular Dynamics Zeynab Mohammad Hosseini Naveh, Therese E. Malliavin, Luca Maragliano, Grazia Cottone, Giovanni Ciccotti PLOS ONE
Influence of History of Solution in Crystal Nucleation of Fenoxycarb: Kinetics and Mechanisms Manuel Kuhs, Jacek Zeglinski, and Åke C. Rasmuson Cryst. Growth Des.
Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface Jacek Zeglinski, Michael Nolan, Damien Thompson, Syed A.M. Tofail Surface Science
Modelling bearing failure in countersunk composite joints under quasi-static loading using 3D explicit finite element analysis B. Egan, M.A. McCarthy, R.M. Frizzell, P.J. Gray, C.T. McCarthy Composite Structures


Title Authors Publication
Assessment of the effects of climate change on air quality using a regional climate mode L. Coleman, D. Martin, S. Varghese, S.G. Jennings, C.D. O’Dowd Atmos. Environ.
Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4 and NiFe2O4 NM Caffrey, D Fritsch, T Archer, S Sanvito, C Ederer Phys. Rev. B
Ireland’s climate: the road ahead E. Gleeson, R. McGrath, M. Treanor, P. Nolan, et al. Met Éireann
Numerical simulation of wave interaction with an oscillating wave surge converter A. Rafiee, B. Elsaesser and F. Dias ASME Conference
Multiple proton diffusion and film densification in atomic layer deposition modelled by density functional theory M. Shirazi and S. D. Elliott Chem. Mater.
TEMAZ/O3 atomic layer deposition process with doubled growth rate and optimized interface properties in metal-insulator-metal capacitors W. Weinreich, T. Tauchnitz, P. Polakowski, M. Drescher, S. Riedel, J. Sundqvist, K. Seidel, M. Shirazi, S. D. Elliott, S. Ohsiek, E. Erben, B. Trui, J VAC SCI TECHNOL A
A Comprehensive Experimental and Detailed Chemical Kinetic Modelling Study of 2, 5-Dimethylfuran Pyrolysis and Oxidation K. P. Somers, J. M. Simmie, F. Gillespie, C. Conroy, G. Black, W. K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P.-A. Glaude, P. Dagaut, C. Togbé, K. Yasunaga, R. X. Fernandes, C. Lee, R. Tripathi, H. J Curran Combustion and Flame
Failure modelling of trabecular bone using a non-linear combined damage and fracture voxel finite element approach N. M. Harrison, P. McDonnell, L. Mullins, N. Wilson, D. O’Mahoney and P. E. McHugh Biomechanics and Modeling in Mechanobiology
Wind Forecasting using HARMONIE with Bayes Model Averaging for Fine Tuning M. Peters, E. O'Brien, A. McKinstry and A. Ralph Energy Procedia
The analytic hierarchy process, max algebra and multi-objective optimisation B. Benek Gursoy, O. Mason and S. Sergeev Linear Algebra Appl.
On the Markov Chain Tree Theorem in the Max Algebra B. Benek Gursoy, S. Kirkland, O. Mason and S. Sergeev Electronic Journal of Linear Algebra
Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H2O)7 Cluster by ab Initio Rare Event Simulations A. M. Elena, S. Meloni and G. Ciccotti J. Phys. Chem. A
aphthyridyl-Substituted 4,4-Difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) Luminophores: Photophysics and Application as Molecular Imaging Probes in Live Cells Martin, A.; Moriarty, R. D.; Long, C.; Forster, R. J.; Keyes, T. E., Asian Journal of Organic Chemistry
Atomic oxygen patterning from a biomedical needle-plasma source Seán Kelly and Miles M. Turner J. Appl. Phys.
Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities Qiliang Jin †, Musashi Fujishima, Anna Iwaszuk, Michael Nolan, and Hiroaki Tada J. Phys. Chem. C
Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration Merid Legesse , Michael Nolan, Giorgos Fagas J. Phys. Chem. C
Mutational Analysis of Sse1 (Hsp110) Suggests an Integral Role for this Chaperone in Yeast Prion Propagation In Vivo Ciara Moran, Gemma K. Kinsella, Zai-Rong Zhang, Sarah Perrett and Gary W. Jones G3 Genes, Genomes, Genetics
Heterogeneous models place the root of the placental mammal phylogeny. Morgan CC, Foster PG, Webb AE, Pisani D, McInerney JO, O'Connell MJ. Mol Biol Evol.
Molecular adaptation of telomere associated genes in mammals. Morgan CC, Mc Cartney AM, Donoghue MT, Loughran NB, Spillane C, Teeling EC, O Connell MJ. BMC Evol Biol
Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF (H2O) 7 Cluster by ab Initio Rare Event Simulations Alin Marin Elena, Simone Meloni, Giovanni Ciccotti J PhyS Chem A
Wind Forecasting Using HARMONIE with Bayes Model Averaging for Fine-tuning Martin B. Peters, Enda O'Brien, Alastair McKinstry, Adam Ralph Energy Procedia
Failure modelling of trabecular bone using a non-linear combined damage and fracture voxel finite element approach Noel M. Harrison, Pat McDonnell, Liam Mullins, Niall Wilson, Denis O'Mahoney, Peter E. McHugh Biomech Model Mechanobiol
The State-of-the-Art in Directive-Guided Auto-Tuning for Accelerator and Heterogeneous Many-Core Architectures Renato Miceli, François Bodin PRACE
Opportunities and Strategies for I/O Auto-Tuning Renato Miceli Dagstuhl
AutoTune: Plugin-based Tuning of Parallel Codes Renato Miceli HiPEAC
AutoTune: A Plugin-Driven Approach to the Automatic Tuning of Parallel Applications Renato Miceli, Gilles Civario, Anna Sikora, Eduardo César, Michael Gerndt, Houssam Haitof, Carmen Navarrete, Siegfried Benkner, Martin Sandrieser, Laurent Morin, François Bodin LNCS
Strain effects on the ionic conductivity of Y-doped ceria: A simulation study Mario Burbano, Dario Marrocchelli, Graeme W. Watson J. Chem. Inf. Model.
Structure-Activity Relationships in novel non ligand-binding pocket (non-LBP) Diarylhydrazide Antiandrogens Caboni, L, Egan, B, Kelly, B, Blanco, F, Fayne, D, Meegan, MJ, Lloyd, DG. J. Chem. Inf. Model.
De-Peptidising Protein-Protein Interactions – big jobs for small molecules Fayne, D. Drug Discovery Today: Technologies
Ligand-Based Molecular Design using Pseudoreceptors Fayne, D De Novo Design
An AIPS-based, distributed processing method for large radio interferometric datasets Stephen Bourke, Huib Jan van Langevelde, Karl Torstensson, Aaron Golden Experimental Astronomy
Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations Nicola Varini, Davide Ceresoli, Layla Martin-Samos, Ivan Girotto, Carlo Cavazzoni Computer Physics Communications
Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO4F Dario Marrocchelli, Mathieu Salanne and Graeme W Watson Modelling Simul. Mater. Sci. Eng.
PbO2: from semi-metal to transparent conducting oxide by defect chemistry control Aron Walsh, Aoife B. Kehoe, Douglas J. Temple, Graeme W. Watson and David O. Scanlon Chem. Commun.
Computational testing of trivalent dopants in CeO2 for improved high-K dielectric behaviour Patrick R. L. Keating, David O. Scanlon and Graeme W. Watson J. Mater. Chem. C
Origin of the bipolar doping behavior of SnO from x-ray spectroscopy and density functional theory N. F. Quackenbush, J. P. Allen, D. O. Scanlon, S. Sallis, J. A. Hewlett, A. S. Nandur, B. Chen, K. E. Smith, C. Weiland, D. A. Fischer, J. C. Woicik, B. E. White, G. W. Watson, and L. F. J. Piper Chem. Mater.
Understanding the defect chemistry of tin monoxide Jeremy P. Allen, David O. Scanlon, Louis F. J. Piper and Graeme W. Watson J. Mater. Chem. C
Electronic structures of antimony oxides Jeremy P. Allen, John J. Carey, Aron Walsh, David O. Scanlon, and Graeme W. Watson J. Phys. Chem. C.
Effects of knee flexion on the femoropopliteal artery: A computational study Ríona Ní Ghriallais, Mark Bruzzi Medical Engineering & Physics
Investigation of the Effect of Stent Length and Stent Location on the Deformation Characteristics of the Femoropopliteal Artery After Knee Flexion: A Finite Element Study Ríona Ní Ghriallais, Mark Bruzzi Proceedings of the ASME/FDA 2013
Optimizing the design of a bioabsorbable metal stent using computer simulation methods J.A. Grogan, S.B. Leen, P.E. McHugh Biomaterials
Spectroscopic observations of unbound asteroid pairs using the WHT Duddy, S. R., Lowry, S. C., Christou, A., Wolters, S. D., Rozitis, B., Green, S. F., Weissman, P. R. Monthly Notices of the Royal Astronomical Society
Orbital clustering of Martian Trojans: An asteroid family in the inner solar system? Apostolos A. Christou Icarus
Theoretical and Kinetic Study of the Hydrogen Atom Abstraction Reactions of Esters with HO2 Radicals J. Mendes, C.-W. Zhou, H. J. Curran J. Phys. Chem. A
Theoretical and Kinetic Study of the Reactions of Ketones with HO2 Radicals. Part I: Abstraction Reaction Channels Jorge Mendes, Chong-Wen Zhou and Henry J. Curran J. Phys. Chem. A
Theoretical and Kinetic Study of the Reaction of Ethyl Methyl Ketone with HO2 for T = 600-1,600 K. Part II: Addition Reaction Channels Chong-Wen Zhou, Jorge Mendes and Henry J. Curran J. Phys. Chem. A
A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation K.P. Somers, J.M. Simmie, F. Gillespie, U. Burke, J. Connolly, W.K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P.-A. Glaude, H.J. Curran Proc. Combust. Inst.
The reaction of 2,5-dimethylfuran with hydrogen atoms - An experimental and theoretical study Philipp Friese, John M. Simmie, Matthias Olzmann Proc. Combust. Inst.
Rate constants of hydrogen abstraction by methyl radical from n-butanol and a comparison of CanTherm, MultiWell and Variflex D. Katsikadakos, C.-W. Zhou, J.M. Simmie, H.J. Curran, P.A. Hunt, Y. Hardalupas, A.M.K.P. Taylor Proc. Combust. Inst.
Theoretical kinetics for the decomposition of iso-butanol and related (CH3)2CH + CH2OH reactions Chong-Wen Zhou, Stephen J. Klippenstein, John M. Simmie, Henry J. Curran Proc. Combust. Inst.
Substituent Effects in the Thermochemistry of Furans: A Theoretical (CBS-QB3, CBS-APNO and G3) Study John. M. Simmie, Kieran P. Somers, Wayne K. Metcalfe, Henry J. Curran J. Chemical Thermodynamics
A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran J. M. Simmie, K. P. Somers, K. Yasunaga, H. J. Curran Int. J. of Chemical Kinetics
Dynamical exchange interaction from time-dependent spin density functional theory Maria Stamenova and Stefano Sanvito Phys. Rev. B
An investigation of the inelastic behaviour of trabecular bone during the press-fit implantation of a tibial component in total knee arthroplasty. Nicola Kelly, Derek T. Cawley, Fintan J. Shannon, J. Patrick McGarry Medical Engineering & Physics
An experimental and computational investigation of the post-yield behaviour of trabecular bone during vertebral device subsidence. Nicola Kelly, Noel M. Harrison, Pat McDonnell, J. Patrick McGarry Biomech Model Mechanobiol
A genome-wide association study for somatic cell score using the Illumina high-density bovine beadchip identifies several novel QTL potentially related to mastitis susceptibility Meredith B., Berry D., Kearney F., Finlay, E.K., Fahey, A.G., Bradley D.G. and Lynn D.J. Front. Genet.
Referential translation machines for quality estimation Ergun Bicici ACL 2013
Feature decay algorithms for fast deployment of accurate statistical machine translation systems Ergun Bicici ACL 2013
SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation Anna Iwaszuk and Michael Nolan J. Mater. Chem. A
Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state Anna Iwaszuk and Michael Nolan Catal. Sci. Technol.
Finite element analysis of balloon-expandable coronary stent deployment: Influence of angioplasty balloon configuration D. Martin and F. Boyle Int J Numer Method Biomed Eng
CNGL: Grading student answers by acts of translation Ergun Bicici and Josef van Genabith SemEval 2013
CNGL-CORE: Referential translation machines for measuring semantic similarity Ergun Bicici and Josef van Genabith *SEM 2013
A multi-scale molecular dynamics study of the assembly of micron-size supraparticles from 30 nm alkyl-coated nanoparticles Thompson, D.; Sikora, M.; Szymczak P.; Cieplak, M. Phys Chem Chem Phys
On Watts' cascade model with random weights Hurd TR and Gleeson JP J Complex Networks
Binary-state dynamics on complex networks: pair approximation and beyond Gleeson JP Phys. Rev.
Anisotropic mode-dependent damage of cortical bone using the extended finite element method (XFEM) Emer M Feerick, Xiangyi (Cheryl) Liu, Patrick McGarry J Mech Behav Biomed
Influence of statistical size effects on the plastic deformation of coronary stents J.A. Grogan, S.B. Leen, P.E McHugh J MECH BEHAV BIOMED
The Origin of the Visible Light Response of Nickel(II)Oxide Cluster-Surface Modified Titanium(IV) Dioxide A. Iwaszuk, M. Nolan, Q. Jin, M. Fujishima and H. Tada Journal of Physical Chemistry C
TiO2 Nanocluster Modified-Rutile TiO2 Photocatalyst: A first Principles Investigation A. Iwaszuk, P. A. Mulheran and M. Nolan Journal of Materials Chemistry A
Nanoscale dynamics and protein adhesivity of alkylamine self-assembled monolayers on graphene O’Mahony, S.; O’Dwyer, C.; Nijhuis, C.A.; Greer, J.C.; Quinn, A.J.; Thompson, D. Langmuir
The Role of van der Waals Forces in the Performance of Molecular Diodes Nerngchamnong, N.; Li, Y.; Qi, D.; Jian, L.; Thompson, D.; Nijhuis, C.A. Nat. Nanotechnol.
A theoretical quantification of the possible improvement in the mechanical properties of carbon nanotube bundles by carbon ion irradiation N.P. O’Brien, M.A. McCarthy, W.A. Curtin Carbon
Improved inter-tube coupling in CNT bundles through carbon ion irradiation N.P. O’Brien, M.A. McCarthy, W.A. Curtin Carbon
Probing the Structures of Hydrated Nafion in Different Morphologies Using Temperature Accelerated Molecular Dynamics Simulations Lucid, Jeremy, Simone Meloni, Donal MacKernan, Eckhard Spohr, and Giovanni Ciccotti J. Phys. Chem. C
Gene Expression and epigenetic discovery screen reveal methylation of SFRP2 in prostate cancer Perry A., O'Hurley G., Raheem O.A., Brennan K., Wong S., O'Grady A., Kennedy A.-M., Marignol L., Murphy T.M., Sullivan L., Barrett C., Loftus B., Thornhill J., Hewitt S.M., Lawler M., Kay E., Lynch T. and Hollywood D. Int. J. Cancer


Title Authors Publication
The Eyjafjallajökull Ash Plume - Part I: Physical, Chemical and Optical Characteristics C.D O’Dowd, D.Ceburnis, J. Ovadnevaite, G. Martucci, J. Bialek, C. Monahan, H. Berresheim, A.Vaishya, T. Grigas, S. G. Jennings, P.McVeigh, S.Varghese, R.Flanagan, D.Martin, E.Moran, K. Lambkin, T. Semmler, R.McGrath Atmos. Environ.
How Effective is Reduced Tillage–Cover Crop Management in Reducing N2O Fluxes from Arable Crop Soils? M. Abdalla, K. Rueangritsarakul, M. Jones, B. Osborne, M. Helmy, B. Roth, J. Burke, P. Nolan, P. Smith, M. Williams Water, Air, & Soil Pollution
Spectroscopic characterization of a single dangling bond on a bare Si(100)-c(4 x 2) surface for n- and p-type doping M. Mantega, I. Rungger, B. Naydenov, J. J. Boland and S. Sanvito Phys. Rev. B
Transition levels of defects in ZnO: Total energy and Janak's theorem methods Aurab Chakrabarty and Charles H. Patterson J. Chem. Phys.
Colon cancer associated genes exhibit signatures of positive selection at functionally significant positions Morgan CC, Shakya K, Webb A, Walsh TA, Lynch M, Loscher CE, Ruskin HJ, O'Connell MJ. BMC Evol Biol.
AutoTune: Automatic Online Code Tuning Renato Miceli, Gilles Civario, François Bodin GTC
Business-driven short-term management of a hybrid IT infrastructure Paulo Ditarso Maciel Jr., Francisco Brasileiro, Ricardo Araújo Santos, David Candeia, Raquel Lopes, Marcus Carvalho, Renato Miceli, Nazareno Andrade, Miranda Mowbray JPDC
Study of E/Z Isomerization in a Series of Novel Non-ligand Binding Pocket Androgen Receptor Antagonists Blanco F, Egan B, Caboni L, Elguero J, O'Brien J, McCabe T, Fayne D, Meegan MJ, Lloyd DG. J Chem Inf Model.
On the possibility of p-type SnO2 David O. Scanlon and Graeme W. Watson J. Mater. Chem.
Cooperative mechanism for the diffusion of Li+ ions in LiMgSO4F Mathieu Salanne, Dario Marrocchelli, and Graeme W. Watson J. Phys. Chem. C
Geometry, electronic structure, and bonding in CuMCh2 (M = Sb, Bi; Ch = S, Se): Alternative solar cell absorber materials? Douglas J. Temple, Aoife B. Kehoe, Jeremy P. Allen, Graeme W. Watson, and David O. Scanlon J. Phys. Chem. C
Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach Patrick R. L. Keating, David O. Scanlon, Benjamin J. Morgan, Natasha M. Galea, and Graeme W. Watson J. Phys. Chem. C
Physical and dynamical characterisation of low ΔV NEA (190491) 2000 FJ10 Christou, A. A., Kwiatkowski, T., Butkiewicz, M.; Gulbis, A.; Hergenrother, C. W.; Duddy, S.; Fitzsimmons, A. Astronomy & Astrophysics
High Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan David Feller and John M. Simmie J. Phys. Chem. A
Simulating the future wind energy resource of Ireland using the COSMO-CLM model Nolan, P., Lynch, P. and Sweeney, C. Wind Energy
Investigation of metallic and carbon fibre PEEK fracture fixation devices for three-part proximal humeral fractures Emer M. Feerick, Jim Kennedy, Hannan Mullett, David FitzPatrick, Patrick McGarry Med Eng Phys
Regional modelling of the 21st century climate changes in the Irish Sea Agnieszka I. Olbert, Tomasz Dabrowski, Stephen Nash, Michael Hartnett Cont. Shelf Res.
Comparing coronary stent material performance on a common geometric platform through simulated bench testing J.A. Grogan, S.B. Leen, P.E McHugh J MECH BEHAV BIOMED
Near IR emitting BODIPY fluorophores with mega-stokes shifts Martin, Aaron; Long, Conor; Forster, Robert J.; Keyes, Tia E. Chem. Commun.
Wavelength dependent photocatalytic H-2 generation using iridium-Pt/Pd complexes Soman, Suraj; Bindra, Gurmeet Singh; Groarke, Avishek Paul Robert; Manton, Jennifer C.; Connaughton, Finn M.; Schulz, Martin; Dini, Danilo; Long, Conor; Pryce, Mary T.; Vos, Johannes G. Dalton Trans.
Potential Energy Mapping of the Excited-States of (eta(6)-Arene)Cr(CO)(3) Complexes: the Evolution Toward CO-Loss or Haptotropic Shift Processes Long, Conor J. Phys. Chem. A
Surface Orientation Effects in Crystalline-Amorphous Silicon Interfaces M. Nolan, M. Legesse and G. Fagas Phys. Chem. Chem. Phys.
Photocatalytic Activities of Tin (IV) Oxide Surface-Modified Titanium (IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form Q. Jin, M. Fujishima, M. Nolan, A. Iwaszuk and H. Tada J. Phys. Chem. C
Molecular Metal Oxide Cluster-Surface Modified Titanium (IV) Dioxide Photocatalysts M. Nolan, A. Iwaszuk and H. Tada Aust. J. Chem.
First Principles Prediction of New Photocatalyst Materials with Visible Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3 M. Nolan ACS Appl. Mater. Interfaces
The effect of remodelling and contractility of the actin cytoskeleton on the shear resistance of single cells: A computational and experimental investigation Dowling, E. P., Ronan, W., Ofek, G., Deshpande, V., McMeeking, R. M., Athanasiou, K. A. and McGarry, J. P. J R Soc Interface
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Cassie–Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations Giacomello, Alberto, Simone Meloni, Mauro Chinappi, and Carlo Massimo Casciola Langmuir
Metazoan opsin evolution reveals a simple route to animal vision Fueda R., Hamilton S.C., McInerney J.O. and Pisani D. Proc. Natl. Acad. Sci. USA
Effects of Strong Magnetic Fields on Photoionised Clouds Jonathan Mackey and Andrew J. Lim High Energy Density Physics
Accommodating Curvature in a Highly Ordered Functionalized Metal Oxide Nanofiber: Synthesis, Characterization, and Multiscale Modeling of Layered Nanosheets O’Dwyer, C.; Gannon, G.; McNulty, D.; Buckley, D.N.; Thompson, D. Chem. Mater., 2012, 24 (20), pp 3981–3992
Prediction of energy absorption characteristics of aligned carbon nanotube/epoxy nanocomposites D Weidt, Ł Figiel1 and M Buggy IOP Conference Series: Materials Science and Engineering
Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms Nicola Varini, Niall J English and Christian R Trott Energies
A Computational Test-Bed to Assess Coronary Stent Implantation Mechanics Using a Population-Specific Approach C. Conway, F. Sharif, J. P. McGarry and P. E. McHugh CVET
Detecting grammatical errors with treebank-induced, probabilistic parsers Wagner, J DORAS
Search for variable gamma-ray emission from the Galactic plane in the Fermi data A. Neronov, D. Malyshev, M. Chernyakova, A. Lutovinov A&A
A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes Saurabh Agrawal, Pratibha Dev, Niall J. English, K. Ravindranathan Thampi, J. M. D. MacElroy Chem. Sci.
Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide Gleb Y. Solomentsev, Niall J. English, Damian A. Mooney J. Comput. Chem.
Mechanism of Atmospheric CO2 Fixation in the Cavities of a Dinuclear Cryptate Morad M. El-Hendawy, Niall J. English, Damian A. Mooney Inorg. Chem.
Band gap engineering of (N, Si)-codoped TiO2 from hybrid density functional theory calculations Run Long, Niall J. English New J. Phys.
Development of the finite volume particle method for internal flow with rigid body dynamics Nathan J. Quinlan, Libor Lobovský, Mihai Basa, Ruairi M. Nestor Proc. SPHERIC7
Parallelisation of a finite volume particle method code Mihai Basa, Libor Lobovský, Nathan J. Quinlan Proc. SPHERIC7
Self-expanding stent modelling and radial force accuracy Ríona Ní Ghriallais, Mark Bruzzi Comput Methods Biomech Biomed Engin
The implementation of a visco-hyperelastic numerical material model for simulating the behaviour of polymer foam materials Conor Briody, Barry Duignan, Steve Jerrams, John Tiernan Comput. Mater. Sci.
Supersymmetric lattice fermions on the triangular lattice: superfrustration and criticality L. Huijse, D. Mehta, N. Moran, K. Schoutens, J. Vala New J. Phys.
Gut microbiota composition correlates with diet and health in the elderly Claesson M.J., Jeffery I.B., Conde S., Power S.E., O'Connor E.M., Cusack S., Harris H.M.B., Coakley M., Lakshminarayanan B., O'Sullivan O., Fitzgerald G.F., Deane J., O'Connor M., Harnedy N., O'Connor K., O'Mahony D., van Sinderen D., Wallace M., Brennan L., Stanton C., Marchesi J.R., Fitzgerald A.P., Shanahan F., Hill C., Ross P.R. and O'Toole P.W. Nature
Increased genome sampling reveals a dynamic relationship between gene duplicability and the structure of the primate protein–protein interaction network Doherty A., Alvarez-Ponce D. and McInerney J.O. Mol. Biol. Evol.
Many-electron scattering applied to atomic point contacts S. McDermott and J.C. Greer J. Phys.: Condens. Matter
Subthreshold behavior of junctionless silicon nanowire transistors from atomic scale simulations L. Ansari, B. Feldman, G. Fagas, J.-P. Colinge and J.C. Greer Solid State Electronics
A Proposed Confinement Modulated Gap Nanowire Transistor Based on a Metal (Tin) Lida Ansari, Giorgos Fagas, Jean-Pierre Colinge, and J. C. Greer Nano Letters
An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs Cathal Ó Broin, , L.A.A. Nikolopoulos Comput Phys Commun
The effect of remodelling and contractility of the actin cytoskeleton on the shear resistance of single cells: A computational and experimental investigation Dowling, E. P., Ronan, W., Ofek, G., Deshpande, V., McMeeking, R. M., Athanasiou, K. A. and McGarry, J. P Journal of the Royal Society Interface
Superorbital modulation of X-ray emission from gamma-ray binary LSI +61 303 M. Chernyakova, A. Neronov, S. Molkov, D. Malyshev, A. Lutovinov, G. Pooley ApJ
Multiphoton Absorption of Myoglobin–Nitric Oxide Complex: Relaxation by D-NEMD of a Stationary State Grazia Cottone, Gianluca Lattanzi, Giovanni Ciccotti, Ron Elber J. Phys. Chem. B
Rigorous calculations of non-Abelian statistics in the Kitaev honeycomb model Bolukbasi A.T. and Vala J. New J. Phys.
FOXL2 Is Regulated During the Bovine Estrous Cycle and Its Expression in the Endometrium Is Independent of Conceptus-Derived Interferon Tau Eozenou C., Carvalho A.V., Forde N., Giraud-Delville C., Gall L., Lonergan P., August A., Charpigny G., Richard C., Pannetier M. and Sandra O. Biol. Reprod.
Rate constants for hydrogen abstraction by HȮ2 from n-butanol C-W. Zhou, J. M. Simmie and H. J. Curran Int. J. Chem. Kinet.
Kinetics and Thermochemistry of 2,5-Dimethyltetrahydrofuran and Related Oxolanes: Next Next-Generation Biofuels John M. Simmie J. Phys. Chem. A
Conformational dynamics of human IAPP monomers Murphy R.D., Conlon J., Mansoor T., Luca S., Vaiana S.M. and Buchete N.-V. Biophys. Chem.
Genome-wide associations for milk production and somatic cell score in Holstein-Friesian cattle in Ireland Meredith B.K., Kearney F.J., Finlay E.K., Bradley D.G., Fahey A.G., Berry D.P. and Lynn D.J. BMC Genetics
Full and surface tibial cementation in total knee arthroplasty: A biomechanical investigation of stress distribution and remodeling in the tibia Derek T. Cawley, Nicola Kelly, Andrew Simpkin, Fintan J. Shannon, J. Patrick McGarry Clinical Biomechanics
Smoothed particle hydrodynamics modelling of the fluid flow and heat transfer in the weld pool during laser spot welding Mingming Tong, David J. Browne IOP Conf. Ser.: Mater. Sci. Eng.
Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces Luca Lamagna, Claudia Wiemer, Michele Perego, Sabina Spiga, Jesús Rodríguez, David Santiago Coll, Maria Elena Grillo, Sylwia Klejna, Simon D. Elliott Chem. Mater.
Structural systematics and conformational analyses of a 3 × 3 isomer grid of fluoro-N-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships Pavle Mocilac, Katie Donnelly, John F. Gallagher Acta Cryst.
A Combined Theoretical and Experimental Study on the Wavelength-Dependent Photophysics of (eta(6)-benzene)Mo(CO)(3) George, Michael W. Long, Conor Pryce, Mary T. Sun, Xue-Zhong Vuong, Khuong Q. Organometallics
Photochemistry of (eta(6)-Anisole)Cr(CO)(3) and (eta(6)-Thioanisole)Cr(CO)(3): Evidence for a Photoinduced Haptotropic Shift of the Thioanisole Ligand, a Picosecond Time-Resolved Infrared Spectroscopy and Density Functional Theory Investigation Clark, Ian P. George, Michael W. Greetham, Gregory M. Harvey, Emma C. Long, Conor Manton, Jennifer C. McArdle, Hazel Pryce, Mary T. Journal of Physical Chemistry A
Functional consequence of positive selection revealed through rational mutagenesis of human myeloperoxidase Loughran NB, McCormick-Hill S, Hinde S, Leidal KG, Bloomberg S, Loughran ST, O'Connor B, Fagan C, Nauseef WM*, and O'Connell MJ* Molecular Biology and Evolution
Investigation of strain hardening effects under in-plane shear of unidirectional composite materials D.J. O’Dwyer, N.P. O’Dowd, C.T. McCarthy Computational Material Science
Integrated Virtual Screening for the Identification of Novel and Selective Peroxisome Proliferator-Activated Receptor (PPAR) Scaffolds Daniel K. Nevin, Martin B. Peters, Giorgio Carta, Darren Fayne, and David G. Lloyd J. Med. Chem.
Utilizing Sulfoxide...Iodine Halogen Bonding for Cocrystallization Kevin S. Eccles, Robin E. Morrison, Stephen P. Stokes, Graham E. O’Mahony, John A. Hayes, Dawn M. Kelly, Noel M. O'Boyle, László Fábián, Humphrey A. Moynihan, Anita R. Maguire, and Simon E. Lawrence Cryst. Growth Des.
A new time-dependent finite-difference method for relativistic shock acceleration S. Delaney*, P. Dempsey, P. Duffy, T. P. Downes Mon. Not. Roy. Astron. Soc.
Scanning the Potential Energy Surface for Synthesis of Dendrimer-Wrapped Gold Clusters: Design Rules for True Single-Molecule Nanostructures. Damien Thompson, Jens P. Hermes, Aidan J. Quinn, and Marcel Mayor. ACS Nano
Atomic basis sets for first-principles studies of Si nanowires Dimpy Sharma, Hadi Hassanian Arefi, Giorgos Fagas Computational and Theoretical Chemistry
Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface Michael Nolan J. Chem. Phys.
Modelling a single-bolt countersunk composite joint using implicit and explicit finite element analysis Egan, B., McCarthy, C.T., McCarthy, M.A., Gray, P.J., Frizzell, R.F. Computational Materials Science
"Understanding 'Clean-Up' of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models S. Klejna, S. D. Elliott J. Nanosci. Nanotechn.
Non-Covalent Functionalization of Graphene Using Self-Assembly of Alkane-Amines B. Long, M. Manning, M. Burke, B.N. Szafranek, G. Visimberga, D. Thompson, J.C. Greer, I.M. Povey, J. MacHale, G. Lejosne, D. Neumaier, A.J. Quinn Advanced Functional Materials
Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses Jacek Zeglinski, Michael Nolan, Michael Bredol, Andrea Schatte, Syed A. M. Tofail Phys. Chem. Chem. Phys.
A molecular analysis of desiccation tolerance mechanisms in the anhydrobiotic nematode Panagrolaimus superbus using expressed sequenced tags Tyson T., O'Mahony Zamora G., Wong S., Skelton M., Daly B., Jones J.T., Mulvihill E.D., Elsworth B., Phillips M., Blaxter M. and Burnell A.M. BMC Res. Notes
First-Principles Modeling of the “Clean-Up” of Native Oxides during Atomic Layer Deposition onto III–V Substrates Sylwia Klejna, Simon D. Elliott J. Phys. Chem. C
Real-Time Risk Simulation: The GPU Revolution In Profit Margin Analysis Gilles Civario, Renato Miceli GTC
Enabling faster material science modeling using the accelerated Quantum ESPRESSO Filippo Spiga, Ivan Girotto, Carlo Cavazzoni NVIDIA GPU Computing Conference
The Eyjafjallajökull ash plume – Part 2: Simulating ash cloud dispersion with REMOTE C. O'Dowd, S. Varghese, D. Martin, R. Flanagan, A. McKinstry, D. Ceburnis, J. Ovadnevaite, G. Martucci, J. Bialek, C. Monahan, H. Berresheim, A. Vaishya, T. Grigas, Z. McGraw, S.G. Jennings, B. Langmann, T. Semmler, R. McGrath Atmos Env.
On the interaction of Mg with the (111) and (110) surfaces of ceria M Nolan, Y Lykhach, N Tsud, T Skála, T Staudt, KC Prince, V Matolín, J Libuda Phys. Chem. Chem. Phys.
Tin oxide-surface modified anatase titanium(iv) dioxide with enhanced UV-light photocatalytic activity Musashi Fujishima, Qiliang Jin, Hironori Yamamoto, Hiroaki Tada and Michael Nolan Phys. Chem. Chem. Phys.
The impact of Arctic sea ice on the Arctic energy budget and on the climate of the Northern mid- latitudes Tido Semmler, Raymond McGrath, Shiyu Wang Climate Dynamics


Title Authors Publication
Modelling Fraudulent Behaviour in e-Commerce Bruno Voisin European Success Stories in Industrial Mathematics, p.97, 2011 ISBN : 978-3-642-23847-5
Air flow and stability indices in GCM future and control runs J. Hanafin, R. McGrath, T. Semmler, S. Wang, P. Lynch, S. Steele-Dunne, P. Nolan Int. J. Climatol.
Current-induced energy barrier suppression for electromigration from first principles R. Zhang, I. Rungger, S. Sanvito and S. Hou Phys. Rev. B
Prediction of large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier N. M. Caffrey, T. Archer, I. Rungger and S. Sanvito Phys. Rev. B
Spin transport in higher n-acene molecules R. Pilevarshahri, I. Rungger, T. Archer, S. Sanvito and N. Shahtahmassebi Phys. Rev. B
Scattered surface charge density: A tool for surface characterization B. Naydenov, M. Mantega, I. Rungger, S. Sanvito and J. J. Boland Phys. Rev. B
Optical and Phonon Excitations of Modified Pandey Chains at the Si(111)-2x1 surface Charles H. Patterson, Soumya Banerjee and John F. McGilp Phys. Rev. B
A poxviral homolog of the Pellino protein inhibits Toll and Toll-like receptor signalling Griffin, B.,Mellett,M.,Torres,A.,Kinsella, G.K.,Wang,B. Moynagh,P. Eur.J Immunol.
Fenretinide derivatives act as disrupters of interactions of serum retinol binding protein (sRBP) with transthyretin and the sRBP receptor. Campos-Sandoval, J.A, Redondo, C., Kinsella, G.K., Pal, A., Jones, G., Eyre, G.S., Hirst, S.C., Findlay, J.B.C, J. Med. Chem.
Electronic structures of silver oxides Jeremy P. Allen, David O. Scanlon, and Graeme W. Watson Phys. Rev. B
Nature of the band gap and origin of conductivity in PbO2 revealed by theory and experiment David O. Scanlon, Aoife B. Kehoe, Graeme W. Watson, Martin O. Jones, William I. F. David, David J. Payne, Russell G. Egdell, Peter P. Edwards and Aron Walsh Phys. Rev. Lett.
Sources of conductivity and doping limits in CdO from hybrid density functional theory Mario Burbano, David O. Scanlon, and Graeme W. Watson J. Am. Chem. Soc.
Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3 using GGA and hybrid DFT Jeremy P. Allen, M. Kristin Nilsson, David O. Scanlon, and Graeme W. Watson Phys. Rev. B
Uncovering the Complex Behavior of Hydrogen in Cu2O David O. Scanlon and Graeme W. Watson Phys. Rev. Lett.
Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2 Aoife B. Kehoe, David O. Scanlon, and Graeme W. Watson Chem. Mater.
The origin of the enhanced oxygen storage capacity of Ce1-x(Pd/Pt)xO2 David O. Scanlon, Benjamin J. Morgan and Graeme W. Watson Phys. Chem. Chem. Phys.
Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections Jeremy P. Allen, David O. Scanlon, Stephen C. Parker, and Graeme W. Watson J. Phys. Chem. C
Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc) K G Godinho, B J Morgan, J P Allen, D O Scanlon and G W Watson J. Phys.: Condens. Matter
Simulating Climate Change and its Effects on the Wind Energy Resource of Ireland Nolan, P., Lynch, P. and Sweeney, C Wind Energy
Long-term inter-annual variability of a cyclonic gyre in the western Irish Sea Agnieszka I. Olbert, Michael Hartnett, Tomasz Dabrowski, Uwe Mikolajewicz Cont. Shelf Res.
Electrical control of spin dynamics in finite one-dimensional systems A. Pertsova, M. Stamenova, and S. Sanvito Phys. Rev. B
Combining Rare Events Techniques: Phase Change in Si Nanoparticles Orlandini, Sergio, Simone Meloni, and Giovanni Ciccotti J. Stat. Phys.
Atomistic Structure of Amorphous Silicon Nitride From Classical Molecular Dynamics Simulations Ippolito, Mariella, and Simone Meloni Phys. Rev.
Temperature Accelerated Monte Carlo (TAMC): A Method for Sampling the Free Energy Surface of Non-analytical Collective Variables Ciccotti, Giovanni, and Simone Meloni Phys. Chem. Chem. Phys
Hydrodynamics From Statistical Mechanics: Combined Dynamical-NEMD and Conditional Sampling to Relax An Interface Between Two Immiscible Liquids Orlandini, Sergio, Simone Meloni, and Giovanni Ciccotti Phys. Chem. Chem. Phys
Hydrodynamics From Dynamical Non‐equilibrium MD Orlandini, Sergio, Simone Meloni, and Giovanni Ciccotti AIP Conf. Proc.
Radiation-MHD Simulations of Pillars and Globules in HII Regions Mackey, J. 459, 6th International Conference of Numerical Modeling of Space Plasma Flows (ASTRONUM 2011)
Density Fluctuations in Liquid Water Niall J. English, John S. Tse Phys. Rev. Lett.
Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study J.-A. Garate, Niall J. English, J. M. D. MacElroy J. Chem. Phys.
A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide Morad M. El-Hendawy, Niall J. English, Damian A. Mooney J. Molec. Model.
First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells Saurabh Agrawal, Pratibha Dev, Niall J. English, K. Ravindranathan Thampi, J. M. D. MacElroy J. Mater. Chem.
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, J. M. D. MacElroy Langmuir
Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces Ritwik S. Kavathekar, Niall J. English, J. M. D. MacElroy Mol. Phys.
Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach Run Long, Niall J. English Phys. Chem. Chem. Phys
Extreme-ultraviolet pump–probe studies of one-femtosecond-scale electron dynamics P. Tzallas, E. Skantzakis, L. A. A. Nikolopoulos, G. D. Tsakiris and D. Charalambidis Nature Phys.
On the evolution of lattice deformation in austenitic stainless steels—The role of work hardening at finite strains Dong-Feng Li , Noel P. O'Dowd, J Mech Phys Solids
Microscale prediction of deformation in an austenitic stainless steel under uniaxial loading Dong-Feng Li a, Noel P. O’Dowd a, *, Catrin M. Davies b, Shu-Yan Zhang c EUR J MECH A-SOLID
Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations Run Long, Niall J. English Chem. Phys. Lett.
New Insights into the Band-Gap Narrowing of (N, P)-Codoped TiO2 from Hybrid Density Functional Theory Calculations Run Long, Niall J. English ChemPhysChem
Electronic structure of cation-codoped TiO2 for visible-light photocatalyst applications from hybrid density functional theory calculations Run Long, Niall J. English Appl. Phys. Lett.
Tailoring the electronic structure of TiO2 by cation codoping from hybrid density functional theory calculations Run Long, Niall J. English Phys. Rev. B
Rate constants for hydrogen-abstraction by from n-butanol Chong-Wen Zhou, John. M. Simmie and Henry J. Curran Combust. Flame
Ab initio and kinetic study of the reaction of ketones with OH for T="500-2,000" K. Part I: hydrogen-abstraction from H3CC(O)CH(3-x)CH3, x="0-2" C-W. Zhou, J. M. Simmie and H. J. Curran Phys. Chem. Chem. Phys.
Ab Initio Study of the Decomposition of 2,5-Dimethylfuran John M. Simmie and Wayne K. Metcalfe J. Phys. Chem. A
Adaptive postprocessing of short-term wind forecasts for energy applications. Conor Sweeney, Peter Lynch Wind Energy
Reducing errors of wind speed forecasts by an optimal combination of post-processing methods. Conor Sweeney, Peter Lynch, Paul Nolan Meteorological Applications
Defect-trapped electrons and ferromagnetic exchange in ZnO Aurab Chakrabarty, Charles H. Patterson Phys. Rev. B
Explorations on template-directed genetic repair using ancient ancestors and other templates Donagh Hatton, Diarmuid P. O'Donoghue GECCO '11
A look at the ocean in the EC-Earth climate model Andreas Sterl, Richard Bintanja, Laurent Brodeau, Emily Gleeson, Torben Koenigk, Torben Schmith, Tido Semmler, Camiel Severijns, Klaus Wyser, Shuting Yang Clim Dyn
Structural systematics and conformational analyses of a 3 × 3 isomer grid of nine N-(tolyl)pyridinecarboxamides and three chlorinated relatives Pavle Mocilac, John F. Gallagher CrystEngComm
Structures and conformational analysis of a 3 × 3 isomer grid of nine N-(fluorophenyl)pyridinecarboxamides Pavle Mocilac, Alan J. Lough, John F. Gallagher CrystEngComm
Photochemistry of (eta(6)-Arene)Cr(CO)(3) (Arene = Methylbenzoate, Naphthalene, or Phenanthrene) in n-Heptane Solution: Population of Two Excited States Following 400 nm Excitation As Detected by Picosecond Time-Resolved Infrared Spectroscopy Clark, Ian P. George, Michael W. Greetham, Gregory M. Harvey, Emma C. Long, Conor Manton, Jennifer C. Pryce, Mary T. Journal of Physical Chemistry A
Probing the Metal-to-Ligand Charge Transfer First Excited State in (eta(6)-Naphthalene)Cr(CO)(3) and (eta(6)-Phenanthrene)Cr(CO)(3) by Resonance Raman Spectroscopy and Density Functional Theory Calculations Picardi, Gennaro Keyes, Tia E. Forster, Robert J. Long, Conor Journal of Physical Chemistry A
Catalytic Mechanism and Roles of Arg197 and Thr183 in the Staphylococcus aureus Sortase A Enzyme. B. Tian, L.A. Eriksson Journal of Physical Chemistry B
Diagonalisation of quantum observables on regular lattices and general graphs Niall Moran, Graham Kells, Jiri Vala CPC
Exact ground states of a staggered supersymmetric model for lattice fermions L. Huijse, N. Moran J. Vala and K. Schoutens Phys. Rev. B
Interdigitating Organic Bilayers Direct the Short Interlayer Spacing in Hybrid Organic–Inorganic Layered Vanadium Oxide Nanostructures G. Gannon, C. O’Dwyer, J. A. Larsson, and D. Thompson J. Phys. Chem. B
phiGEMM: a CPU-GPU library for porting Quantum ESPRESSO on hybrid systems Filippo Spiga, Ivan Girotto Proc PDP2012
Surface modification of TiO2 with metal oxide nanoclusters: a route to composite photocatalytic materials M Nolan Chem. Commun.
Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis M Nolan Phys. Chem. Chem. Phys.
Charge compensation in trivalent cation doped bulk rutile TiO2 A Iwaszuk, M Nolan J. Phys.: Condens. Matter
Transitioning a message passing interface wavefront sensor model to a graphics processor environment Michael T. Browne, Renato Miceli Proc. SPIE
EC-Earth V2.2: description and validation of a new seamless earth system prediction model W. Hazeleger, X. Wang, C. Severijns, S. Stefănescu, R. Bintanja, A. Sterl, K. Wyser, T. Semmler, S. Yang, B. van den Hurk, T. van Noije, E. van der Linden and K. van der Wiel Climate Dynamics
A look at the ocean in the EC-Earth climate model Andreas Sterl, Richard Bintanja, Laurent Brodeau, Emily Gleeson, Torben Koenigk, Torben Schmith, Tido Semmler, Camiel Severijns, Klaus Wyser and Shuting Yang Climate Dynamics
The Cambrian Conundrum: Early Divergence and Later Ecological Success in the Early History of Animals Erwin D.H., Laflamme M., Tweedt S.M., Sperling E.A., Pisani D. and Peterson K.J. Science
Stress Analysis of Single-Bolt, Single-Lap, Countersunk Composite Joints with Variable Bolt-Hole Clearance B. Egan, C.T. McCarthy, M.A. McCarthy, R.F. Frizzell J. Comp Struct
MicroRNAs and phylogenomics resolve the relationships of Tardigrada and suggest that velvet worms are the sister group of Arthropoda Campbell L.I., Rota-Stabelli O., Edgecombe G.D., Marchioro T., Longhorn S.J., Telford M.J., Philippe H., Rebecchi L., Peterson K.J. and Pisani D. Proc. Natl. Acad. Sci. USA
Molecular dynamics of the “hydrophobic patch” that immobilizes hydrophobin protein HFBII on silicon Clara Moldovan & Damien Thompson J. Mol Model
Are peptides good two-state folders? Alexander M. Berezhkovskii, Florentina Tofoleanu, and Nicolae-Viorel Buchete J. Chem. Theory Comput.
The Electronic Structure and Reactivity of Ce and Zr Doped TiO2: Assessing the Sensitivity to Density Functional Theory Approaches Anna Iwaszuk and Michael Nolan J. Phys. Chem. C
Computational Design and Selection of Optimal Organic Photovoltaic Materials Noel M. O’Boyle, Casey M. Campbell, and Geoffrey R. Hutchison J. Phys. Chem. C
A finite element study of microstructure-sensitive plasticity and crack nucleation in fretting O.J. McCarthy, J.P. McGarry and S.B. Leen J. Comp Materials Science
Hybrid density functional theory description of N- and C-doping of NiO Michael Nolan, Run Long, Niall J. English, Damian A. Mooney J. Chem. Phys.
Enhanced Oxygen Vacancy Formation on Ceria (111) and (110) Surfaces Doped With Divalent Cations Michael Nolan J. Mater. Chem.
A Corrosion Model for Bioabsorbable Metallic Stents J.A. Grogan, B.J. O'Brien, S.B. Leen and P.E. McHugh Acta Biomaterialia
Molecular paleobiological insights into the origin of the Brachiopoda Sperling E.A., Pisani D. and Peterson K.J. Evol. Dev.
Time reverse location of seismic long-period events recorded on Mt Etna G. S. O'Brien, I. Lokmer, L. De Barros, C. J. Bean, G. Saccorotti, J-P Metaxian and D. Patane Geophysical Journal International
Source Mechanism of Long Period events recorded by a high density seismic network during the 2008 eruption on Mt Etna De Barros, L., I. Lokmer, C.J. Bean, G. S. O'Brien, G. Saccorotti, J.-P. Metaxian, L. Zuccarello, and D. Patane J. Geophys. Res.
Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius Michael Nolan J Phys Chem C
Effects of magnetic fields on photoionized pillars and globules Jonathan Mackey, Andrew J. Lim Mon. Not. Roy. Astron. Soc.
Gradient-driven motion of multivalent ligand molecules along a surface functionalized with multiple receptors András Perl, Alberto Gomez-Casado, Damien Thompson, Henk H. Dam, Pascal Jonkheijm, David N. Reinhoudt & Jurriaan Huskens Nat. Chem.
Electronic structure calculations and physicochemical experiments quantify the competitive liquid ion association and probe stabilisation effects for nitrobenzospiropyran in phosphonium-based ionic liquids Damien Thompson, Simon Coleman, Dermot Diamond and Robert Byrne Phys. Chem. Chem. Phys.
Reactivity of sub 1 nm supported clusters: (TiO2)n clusters supported on rutile TiO2 (110) Anna Iwaszuk and Michael Nolan Phys. Chem. Chem. Phys.
Evolutionary origins of Brassicaceae specific genes in Arabidopsis thaliana Donoghue M.T.A., Keshavaiah C., Swamidatta S.H. and Spillane C. BMC Evol. Biol.
A case-by-case evolutionary analysis of four imprinted retrogenes McCole R.B., Loughran N.B., Chahal M., Fernandes L.P., Roberts R.G., Fraternali F., O'Connell M.J. and Oakey R.J. Int. J. Org. Evol.
Multifluid magnetohydrodynamic turbulent decay Downes, T.P., O'Sullivan, S. ApJ
Radiation-MHD models of elephant trunks and globules in H II regions Jonathan Mackey and Andrew J. Lim BSRSL
Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles S. D. Elliott and J. C. Greer Appl. Phys. Lett.


Title Authors Publication
Influence of climate change on heating and cooling energy demand in Ireland T. Semmler, R. McGrath, S. Steele-Dunne, J. Hanafin, P. Nolan, S. Wang Int. J. Climatol.
Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis David O. Scanlon, and Graeme W. Watson Appl. Phys. Lett.
Effects of complex hydrodynamic processes on the horizontal and vertical distribution of Tc-99 in the Irish Sea Agnieszka I. Olbert,Michael Hartnett, Tomasz Dabrowski, Kevin Kellehe Sci. Total Env.
Assessment of Tc-99 monitoring within the western Irish Sea using a numerical model Agnieszka I. Olbert, Michael Hartnett, Tomasz Dabrowski Science of the Total Environment
Judging grammaticality: experiments in sentence classification Wagner et al. The Computer Assisted Language Instruction Consortium
The effect of correcting grammatical errors on parse probabilities Wagner, J; Foster, J Association for Computational Linguistics
A simple model for electron plasma heating in supernova remnants D. Malyshev, S. Gabici, L. O'C. Drury, F. A. Aharonian A&A
Deformation Potentials and Electron−Phonon Coupling in Silicon Nanowires F. Murphy-Armando*, G. Fagas and J. C. Greer Nano Lett., 2010, 10 (3), pp 869–873
Simulation of junctionless Si nanowire transistors with 3 nm gate length Lida Ansari, Baruch Feldman, Giorgos Fagas, Jean-Pierre Colinge, and James C. Greer Appl. Phys. Lett.
Spin-Polarization Mechanisms of the Nitrogen-Vacancy Center in Diamond P. Delaney, J.C. Greer, and J.A. Larsson Nano Letters
Evaluating the mechanical behaviour of 316 stainless steel at the microscale using finite element modelling and in-situ neutron scattering Au. D Li, Au. N O'Dowd, Au. C Davies, Au. SY Zhang ASME Conf. Proc.
THE HIGH-ENERGY, ARCMINUTE-SCALE GALACTIC CENTER GAMMA-RAY SOURCE Chernyakova, M.; Malyshev, D.; Aharonian, F. A.; Crocker, R. M., Jones, D. I. ApJ
Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel Wayne K. Metcalfe, John M. Simmie and Henry J. Curran J. Phys. Chem. A
Effects of molecular structure on oxidation reactivity of cyclic hydrocarbons: Experimental observations and conformational analysis Y. Yang, A.L. Boehman, J.M. Simmie Combust. Flame
Uniqueness in the low temperature oxidation of cycloalkanes Y. Yang, A.L. Boehman, J.M. Simmie Combust. Flame
Synthesis, structural and conformational analysis of a 3 × 3 isomer grid based on nine methyl-N-(pyridyl)benzamides Pavle Mocilac, Mark Tallon, Alan J. Lough, John F. Gallagher CrystEngComm
Rational Design of Highly Cytotoxic η6-Arene β-Diketiminato-Ruthenium Complexes Phillips, Andrew D.; Zava, Olivier; Scopelitti, Rosario; Nazarov, Alexey A.; Dyson, Paul J. Organometallics
Discover DL_POLY. 1. DL_POLY: an MD code ICHEC has ported to CUDA Gilles Civario NVIDIA GPU Computing Conference
Porting the DL POLY molecular dynamics package to GPGPUs R. Nestor, C. Kartsaklis, W. Smith, and I. T. Todorov Workshop on GPUs and Accelerators in HPC
Dynamics of protein folding: Probing the kinetic network of folding–unfolding transitions with experiment and theory Ginka S. Buchner,Ronan D. Murphy, Nicolae-Viorel Buchete and Jan Kubelka Biochimica et Biophysica Acta (BBA) - Proteins & Proteomics
Statistical selection of the "best" seismic source mechanisms from inversions of synthetic volcanic long-period events G. S. O'Brien, I. Lokmer, and C. J. Bean J. Geophys. Res.
Computational micromodel for epigenetic mechanisms Raghavan K., Ruskin H.J., Perrin, D., Goasmat F. and Burns J. PloS ONE
A computationally efficient method for calculating the maximum conductance of disordered networks: Application to one-dimensional conductors Luiz F. C. Pereira, C. G. Rocha, A. Latgé, and M. S. Ferreira J. Appl. Phys.
Selection and the Cell Cycle: Positive Darwinian Selection in a Well-Known DNA Damage Response Pathway Mary J. O’Connell J Mol Evol
The enumeration of Costas arrays of order 28 K. Drakakis, F. Iorio, and S. Rickard IEEE Information Theory Workshop (ITW) 2010
GECCO '10 Proceedings of the 12th annual conference companion on Genetic and evolutionary computation Amy FitzGerald, Diarmuid P. O'Donoghue GECCO Conference
First-principles calculation of electronic structure of V-doped anatase TiO2 R. Long and N.J. English Chem.Phys.Chem.
First-principles calculation of synergistic (N, P) codoping effects on the visible-light photocatalytic activity of anatase TiO2 R. Long and N.J. English J. Phys. Chem. C
Electronic structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculations R. Long and N.J. English J. Phys. Chem. C
Electronic Properties of F/Zr Co-doped anatase TiO2 photocatalysts from GGA+U calculations R. Long and N.J. English Chem. Phys. Lett.
Model refinement through high-performance computing: an agent-based HIV example Dimitri Perrin, Heather J. Ruskin and Martin Crane Immunome Research
Epitaxial strain effects in the spinel ferrites CoFe2O4 and NiFe2O4 from first principles D. Fritsch and C. Ederer Phys. Rev. B
Excited State Dynamics and Activation Parameters of Remarkably Slow Photoinduced CO Loss from (η6-Benzene)Cr(CO)3 in n-Heptane Solution: A DFT and Picosecond-Time-Resolved Infrared Study Ian P. Clark, Michael W. George, Gregory M. Greetham, Emma C. Harvey, Conor Long, Jennifer C. Manton, and Mary T. Pryce J. Phys Chem A
Evidence for Cobalt−Cobalt Bond Homolysis and Wavelength-Dependent CO Loss in (μ2-Alkyne)Co2(CO)6 Complexes Nicola M. Boyle, Anthony C. Coleman, Conor Long, Kate L. Ronayne, Wesley R. Browne, Ben L. Feringa, and Mary T. Pryce Inorg. Chem.
Comparison of trabecular bone behavior in core and whole bone samples using high-resolution modeling of a vertebral body Harrison NM, McHugh PE Biomech Model Mechanobiol.
Oxygen defect origin of ferromagnetism in ZnCoO Ruairi Hanafin and Stefano Sanvito J. Magn. Magn. Mater.
Magnetism of wurtzite CoO nanoclusters Ruairi Hanafin, Thomas Archer, and Stefano Sanvito Phys. Rev. B
Polaronic distortion and vacancy-induced magnetism in MgO A. Droghetti, C.D. Pemmaraju, and S. Sanvito Phys. Rev. B
The rise of spinterface science S. Sanvito Nature Physics
Magnetic interaction of Co ions near the {10Ŋ10} ZnO surface T. Archer, C.D. Pemmaraju, and S. Sanvito New. J. Phys.
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands C.D. Pemmaraju, I. Rungger, X. Chen, A.R. Rocha, and S. Sanvito Phys. Rev. B
Controlled sequential dehydrogenation of single molecules by scanning tunneling microscopy Nadjib Baadji, Stefan Kuck, Jens Brede, Germar Hoffmann, Roland Wiesendanger, and Stefano Sanvito Phys. Rev. B
Surface science: Seeing the spin through Stefano Sanvito Nature
Meta-analysis to test the association of HIV-1 nef amino acid differences and deletions with disease progression Pushker R, Jacqué JM, Shields DC J Virol
Nutrient exposure of chemotactic organisms in small-scale turbulent flows J. Munoz-Garcia, Z. Neufeld, C. Torney New J. Phys.
Barrier heights for H-atom abstraction by HȮ2 from n-butanol—A simple yet exacting test for model chemistries? Gráinne Black, John M. Simmie Journal of Computational Chemistry
Bio-butanol: Combustion properties and detailed chemical kinetic model G. Black, H. J. Curran, S. Pichon, J.M. Simmie, V. Zhukov Combustion and Flame
Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates Jerzy Moc and John M. Simmie J. Phys. Chem. A
An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3−x(CH3)x, x = 0–2, by ˙OH; mechanism and kinetics Chong-Wen Zhou, John M. Simmie and Henry J. Curran Phys. Chem. Chem. Phys.
Magnetic vortex growth in the transition layer of a mildly relativistic plasma shock Gareth C. Murphy, Mark E. Dieckmann and Luke O'C Drury Phys. Plasmas
A phylogenetic approach to test for evidence of parental conflict or gene duplications associated with protein-encoding imprinted orthologous genes in placental mammals O'Connell M.J., Loughran N.B., Walsh T.A., Donoghue M.T.A., Schmid K.J. and Spillane C. Mamm. Genome
Positive selection neighboring functionally essential sites and disease-implicated regions of mammalian reproductive proteins Morgan C.C., Loughran N.B., Walsh T.A., Harrison A.J. and O'Connell M.J. BMC Evol. Biol.
Multidimensional Simulations of Magnetic Field Amplification and Electron Acceleration to Near-Energy Equipartition With Ions by a Mildly Relativistic Quasi-Parallel Plasma Collision Murphy, G. C.; Dieckmann, M. E.; Drury, L. O. IEEE TPS
Eukaryotic genes of archaebacterial origin are more important than the more numerous eubacterial genes, irrespective of function Cotton J.A. and McInerney J.O. Proc. Natl. Acad. Sci. USA
Magnetic field amplification and electron acceleration to near-energy equipartition with ions by a mildly relativistic quasi-parallel plasma protoshock G. C. Murphy, M. Dieckmann, A. Bret, L. Drury A&A
Effects of complex hydrodynamic processes on the horizontal and vertical distribution of Tc-99 in the Irish Sea Olbert, A.I., Hartnett, M., Dabrowski, T., Kelleher, K. Sci. Total Environment
Assessment of Tc-99 monitoring within the western Irish Sea using a numerical model Olbert, A.I., Hartnett, M. , Dabrowski, T. Sci. Total Environment
Deep genomic-scale analyses of the Metazoa reject Coelomata: evidence from single and multi gene families analysed under a supertree and supermatrix paradigm. Holton, T.A. and Pisani, D. Genome Biol. Evol.
Hybrid Density Functional Theory Description of Oxygen Vacancies in the CeO2 (110) and (100) Surfaces Michael Nolan Chem. Phys. Lett.
Kinetic Particle-In-Cell Simulations of Asymmetric Quasi-Parallel Mildly Relativistic Plasma Collisions: Field and Electron Dynamics Gareth C. Murphy, Mark E. Dieckmann and Luke O'C Drury Int J Mod Phys
Interactions of the melanocortin-4 receptor with the peptide agonist NDP-MSH Chapman KL, Kinsella GK, Cox A, Donnelly D, Findlay JB J Mol Biol.
3D rotated and standard staggered finite-difference solutions to Biot's poroelastic wave equations: Stability condition and dispersion analysis O'Brien, G.S. Geophysics
Moment tensor inversion of explosive long period events recorded on Arenal volcano, Costa Rica, constrained by synthetic tests Davi, R., G.S. O'Brien, I. Lokmer, C.J. Bean, P. Lesage, M.M. Mora J. Volcanol. Geotherm. Res.
Exciton: a code for excitations in materials Charles H. Patterson Mol. Phys.
Surface and interstitial Ti diffusion at the rutile TiO2(110) surface P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville and R. A. Bennett Phys. Chem. Chem. Phys.
The Atomic Level Structure of the TiO2-NiTi Interface M. Nolan and S. A. M. Tofail Phys. Chem. Chem. Phys.
Local and regional mechanical characterisation of a collagen-glycosaminoglycan scaffold using high-resolution finite element analysis A.J.F. Stops, N.M. Harrison, M.G. Haugh, F.J. O’Brien, and P.E. McHugh J Mech Behav Biomed Mater.
Density Functional Theory Studies of Doping in Titania R. Long and N.J. English Molec. Sim.
Electronic structures of N- and C-doped NiO from first-principles calculations R. Long, N.J. English and D.A. Mooney Phys. Lett. A
Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations R. Long and N.J. English Chem. Mater.
Formation of Ce3+ at the cerium dioxide (1 1 0) surface by doping Michael Nolan Chem. Phys. Lett.
Cell type-dependent, infection-induced, aberrant DNA methylation in gastric cancer Perrin D., Ruskin H.J. and Niwa T. J. Theor. Biol.
Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights Scanlon D.O., Godinho K.G., Morgan B.J. and Watson G.W. J. Chem. Phys.
Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles Godinho K.G., Carey J.J., Morgan B.J. Scanlon D.O. and Watson G.W. J. Mater. Chem.
Large scale magnetic fields in viscous resistive accretion disks I. Ejection from weakly magnetized disks G. C. Murphy, J. Ferreira and C. Zanni A&A
Doping of ceria surfaces with lanthanum: a DFT+U study I. Yeriskin and M. Nolan J. Phys. Cond. Matt.
Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations Benjamin J. Morgan and Graeme W. Watson J. Phys. Chem. C
Particle-in-cell simulation of a mildly relativistic collision of an electron-ion plasma carrying a quasi-parallel magnetic field - Electron acceleration and magnetic field amplification at supernova shocks M. E. Dieckmann, G. C. Murphy, A. Meli and L. O. C. Drury A&A
Interaction of acridine-calix[4]arene with DNA at the electrified liquid | liquid interface Francine Kivlehan, Myriam Lefoix, Humphrey A. Moynihan, Damien Thompson, Vladimir I. Ogurtsov, Grégoire Herzog, Damien W.M. Arrigan Electrochimica Acta
Molecular dynamics study of naturally-occurring defects in self-assembled monolayer formation Greg Gannon, James C. Greer, J. Andreas Larsson, Damien Thompson ACS Nano
Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy Michael Nolan, Syed A M Tofail Biomaterials
Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors Michael Nolan and Simon Elliott Chem. Mater.
EC-EARTH: A seamless earth system prediction approach in action Hazeleger, W., Severijns, C., Semmler, T., Stefanescu, S., Yang, S., Wang, X., Wyser, K., Baldasano, J. M., Bintanja, R., Bougeault, P., Caballero, R., Dutra, E., Ekman, A. M. L., Christensen, J. H., van den Hurk, B., Jimenez, P., Jones, C., Kallberg, P., Koenigk, T., McGrath, R., Miranda, P., van Noije, T., Parodi, J. A., Schmith, T., Selten, F., Storelvmo, T., Sterl, A., Tapamo, H., Vancoppenolle, M., Viterbo, P., and Willen, U. BAMS
A prediction of cell differentiation and proliferation within a collagen-glycosaminoglycan scaffold subjected to mechanical strain and perfusive fluid flow AJF Stops, KB Heraty, M Browne, FJ O’Brien, PE McHugh Journal of Biomechanics


Title Authors Publication
Simulating climate change and its effects on the wind energy resource of Ireland P. Nolan PhD Thesis
Ring currents in azulene AT Paxton, TN Todorov, AM Elena Chem Phys Lett
Defect Ceria Surfaces: Comparing Interatomic Potentials with Density Functional Theory Natasha M. Galea, David O. Scanlon, Paul Martin and Graeme W. Watson e-J. Surf. Sci. Nanotech
Testing Interatomic Potentials for QM/MM Embedded-Cluster Calculations on Ceria Surfaces Natasha M. Galea, David O. Scanlon, Paul Martin, Graeme W. Watson, Paul Sherwood e-J. Surf. Sci. Nanotech.
Stochastic particle acceleration in the lobes of giant radio galaxies O'Sullivan, S.; Reville, B.; Taylor Monthly Notices of the Royal Astronomical Society
Tunnel Currents across Silane Diamines/Dithiols and Alkane Diamines/Dithiols: A Comparative Computational Study Shane McDermott, Chris George, Giorgos Fagas, J. C. Greer, and M. A. Ratner J. Phys. Chem. C
Influence of ion pairing on styrene hydrogenation using a cationic η6-arene β-diketiminato-ruthenium complex Moreno, Aitor; Pregosin, Paul S.; Laurenczy, Gabor; Phillips, Andrew D.; Dyson, Paul J. Organometallics
A Java Library for the Generation and Scheduling of PTX Assembly C. Kartsaklis and G. Civario NVIDIA GPU Computing Conference
Atomistic Spin Dynamics. in “The Oxford Handbook of Nanoscience and Nanotechnology: Vol. I” M. Stamenova and S. Sanvito Oxford University Press, Oxford
Valence-bond states: Link models E. Rico, R. Hübener, S. Montangero, N. Moran, B. Pirvu, J. Vala, and H.J. Briegel Annals Phys. Volume 324, Issue 9, September 2009, Pages 1875-1896
Electron transport across electrically switchable magnetic molecules Sujeet K. Shukla and Stefano Sanvito Phys. Rev. B
MgN: a new promising material for spintronic applications Andrea Droghetti, Nadjib Baadji, and Stefano Sanvito Phys. Rev. B
Discovery of small molecule inhibitors of protein-protein interactions using combined ligand and target score normalization Casey FP, Pihan E, Shields DC J Chem Inf Model
Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest CX Bonds Known? John M. Simmie and Henry J. Curran J. Phys. Chem. A
The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol Jerzey Moc, John M. Simmie, Henry J. Curran Journal of Molecular Structure
Energy Barriers for the Addition of H, H3, and 2H5 to CH2═CHX [X = H, CH3, OH] and for H-Atom Addition to RCH═O [R = H, CH3, 2H5, n-C3H7]: Implications for the Gas-Phase Chemistry of Enols John M. Simmie and Henry J. Curran J. Phys. Chem. A
The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol, Computational Methods in Science and Engineering, Advances in Computational Science Jerzy Moc, Gráinne Black, John M. Simmie and Henry J. Curran American Inst. of Physics
Multifluid Simulations of the Kelvin-Helmholtz Instability in a Weakly Ionised Plasma Jones, Aoife C.; Shadmehri, Mohsen; Downes, Turlough P. n/a
Non-ideal MHD turbulent decay in molecular clouds Downes, T.P., O'Sullivan, S. ApJ
Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2 R. Long and N.J. English Phys. Lett. A
Mechanisms for thermal conduction in various polymorphs of methane hydrate N.J. English, J.S. Tse and D. Carey Phys. Rev. B
Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes J.-A. Garate, N.J. English and J.M.D. MacElroy J. Chem. Phys.
Magnetic properties of first-row element-doped ZnS semiconductors: a density functional theory investigation R. Long and N.J. English Phys. Rev. B
First-Principles Study of S Doping at the Rutile TiO_2 (110) Surface R. Long, N.J. English and Y. Dai J. Phys. Chem. C
Molecular dynamics study of thermal-driven methane hydrate dissociation N.J. English and G.M. Phelan J. Chem. Phys.
Band gap engineering of (N, Ta)-codoped TiO_2 : A first-principles calculation R. Long and N.J. English Chem. Phys. Lett.
Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions N.J. English and D.A. Mooney Phys. Chem. Chem. Phys.
Non-equilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme N.J. English, G.Y. Solomentsev and P. O’Brien J. Chem. Phys.
Very Different Responses to Electromagnetic Fields in Binary Ionic Liquid-Water Solutions N.J. English and D.A. Mooney J. Phys. Chem. B
Estimation of zeta potentials of titania nanoparticles by molecular simulation N.J. English and W.F. Long Physica A
Energetic and electronic properties of P doping at the rutile TiO_2 (110) surface from first-principles R. Long and N.J. English J. Phys. Chem. C.
Mechanisms for thermal conduction in methane hydrate N.J. English and J.S. Tse Phys. Rev. Lett.
Synergistic Effects of Bi/S Codoping on Visible Light-Activated Anatase TiO2 Photocatalysts from First Principles R. Long and N.J. English J. Phys. Chem. C
First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania R. Long and N.J. English Appl. Phys. Lett.
Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields J.-A. Garate, N.J. English, J.M.D. MacElroy Molec. Sim.
(Cu2S2)(Sr3SC2O5)-A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis. Scanlon D.O. and Watson, G.W. Chem. Mater.
Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy Shin D, Foord J.S., Payne D.J., Arnold T., Aston D.J., Egdell R.G., Godinho K.G., Scanlon D.O., Morgan B.J., Watson G.W., Mugnier E., Yaicle C., Rougier A., Colakerol L., Glans P.A., Piper L.F.J. and Smith, K.E. Phys. Rev. B
Source geometry from exceptionally high resolution long period event observations at Mt Etna during the 2008 eruption De Barros, L., C. J. Bean, I. Lokmer, G. Saccorotti, L. Zuccarello, G. S. O'Brien, J.-P. Métaxian, and D. Patanè Geophys. Res. Lett.
Aggregation of chemotactic organisms in a differential flow Muñoz-García J. and Neufeld Z. Phys. Rev. E
Plankton bloom controlled by horizontal stirring McKiver W., Neufeld Z. and Scheuring I. Nonlin. Processes Geophys.
Positional Information Generated by Spatially Distributed Signaling Cascades Munoz-Garcia J., Neufeld Z. & Kholodenko B.N. PLoS Comput. Biol.
Influence of turbulent advection on a phytoplankton ecosystem with nonuniform carrying capacity McKiver W.J. and Neufeld Z. Phys. Rev. E
Polaronic trapping of electrons and holes by native defects in anatase TiO2 Benjamin J. Morgan and Graeme W. Watson Phys. Rev. B
Effect of La doping on CO adsorption at ceria surfaces I. Yeriskin, M. Nolan J CHEM PHYS
Context-dependent interaction leads to emergent search behavior in social aggregates Torney C., Neufeld Z. and Couzin I.D. Proc. Natl. Acad. Sci. USA
Dynamical Models for the Formation of Elephant Trunks in H II Regions Mackey, Jonathan; Lim, Andrew J. MNRAS
Thermostat Artifacts in Replica Exchange Molecular Dynamics Simulations Edina Rosta, Nicolae-Viorel Buchete, Gerhard Hummer J. Chem. Theory Comput., 2009
Locating volcano-seismic signals in the presence of rough topography: wave simulations on Arenal volcano, Costa Rica Métaxian J.P., O'Brien G.S., Bean C.J., Valette B. and Mora M. Geophys. J. Int.
Tracking Relevant Alignment Characteristics for Machine Translation Patrik Lambert, Yanjun Ma, Sylwia Ozdowska, Andy Way Proc. of Machine Translation
Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis Scanlon D.O., Walsh A. and Watson G.W. Chem. Mater.
Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U Scanlon D.O., Morgan B.J. and Watson G.W. J. Chem. Phys.
Upper bound for the conductivity of nanotube networks Pereira L.F.C., Rocha C.G., Latge A., Coleman J.N. and Ferreira M.S. Appl. Phys. Lett.
Switching a Single Spin on Metal Surfaces by a STM Tip: Ab Initio Studies Kun Tao, V. S. Stepanyuk, W. Hergert, I. Rungger, Sanvito and P. Bruno Phys. Rev. Lett.
Electrostatic spin crossover effect in polar magnetic molecules Baadji N., Piacenza M., Tugsuz T., Della Sala F., Maruccio G. and Sanvito S. Nat. Mater.
A spin of their own Szulczewski G., Sanvito S. and Coey M. Nat. Mater.
Electron doping and magnetic moment formation in N- and C-doped MgO Droghetti A. and Sanvito S. Appl. Phys. Lett.
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Ab initio calculation of the bias-dependent transport properties of Mn12 molecules C.D. Pemmaraju, I. Rungger, and S. Sanvito Phys. Rev. B
Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange Keating P.R.L., Scanlon D.O. and Watson G.W. J. Phys.: Condens. Matter
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Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment Scanlon D.O., Morgan B.J., Watson G.W. and Walsh A. Phys. Rev. Lett.
Simulation of vertebral trabecular bone loss using voxel finite element analysis McDonnell P., Harrison N., Liebschner M.A.K. and McHugh P.E. J. Biomech.
Investigation of the mechanical interaction of the trabecular core with an external shell using rapid prototype and finite element models McDonnell P., Harrison N., Lohfeld S., Kennedy O., Zhang Y. and McHugh P.E. J. Mech. Behav. Biomed. Mater.
Electrostatically immobilised BOX and PYBOX metal catalysts: application to ene reactions McDonagh C. and O'Leary P. Tetrahedron Lett.
Modeling the population dynamics of antibiotic-resistant bacteria: an agent-based approach Murphy J.T., Walshe R. and Devocelle M. IJMPC
Volcano topography, structure and intrinsic attenuation: their relative influences on a simulated 3D visco-elastic wavefield O'Brien G.S. and Bean C.J. J. Volcanol. Geotherm. Res.
Time reversal imaging of synthetic volcanic tremor sources Lokmer, I., G. S. O'Brien, D. Stich, and C. J. Bean Geophys. Res.
Small polarons in Nb- and Ta-doped rutile and anatase TiO2 Morgan B.J., Scanlon D.O. and Watson G.W. J. Mater. Chem.
Bilingually Motivated Domain-Adapted Word Segmentation for Statistical Machine Translation Ma Y. and Way A. EACL 2009
Codon Size Reduction as the Origin of the Triplet Genetic Code Baranov P.V., Venin M. and Provan G. PLoS ONE
Lines of Evidence for Horizontal Gene Transfer of a Phenazine Producing Operon into Multiple Bacterial Species Fitzpatrick D.A. J. Mol. Evol.
Monolayer Packing, Dehydration, and Ink-Binding Dynamics at the Molecular Printboard Gannon G., Larsson J.A. and Thompson D. J. Phys. Chem. C
Ballistic Conductance in Oxidized Si Nanowires G. Fagas, J.C. Greer Nano Lett
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Finite size effects in the Kitaev honeycomb lattice model on a torus Kells G., Moran N. and Vala J. J. Stat. Mech.
OpenDDA: a Novel High-Performance Computational Framework for the Discrete Dipole Approximation McDonald J., Golden A. and Jennings S.G. Int. J. High Perform. Comput. Appl.
Charge Transfer in Cr Adsorption and Reactions at the Rutile TiO2(110) Surface Nolan M., Mulley J.S. and Bennett R.A. Phys. Chem. Chem. Phys.
Quantification of Ink Diffusion in Microcontact Printing with Self-Assembled Monolayers Gannon G., Larsson J.A., Greer J.C. and Thompson D. Langmuir
Molecular Adsorption on the Doped Ceria (110) Surface Nolan M. J. Phys. Chem. C
Dispersion analysis and computational efficiency of elastic lattice methods for seismic wave propagation O'Brien G.S., Bean C.J. and Tapamo H. Comput. Geosci.
Non-stoichiometric oxide and metal interfaces and reactions Bennett R.A., Mulley J.S., Basham M., Nolan M., Elliott S.D. and Mulheran P.A. Appl. Phys. A


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Parser-based retraining for domain adaptation of probabilistic generators Hogan et al. Association for Computational Linguistics
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Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition. I. Rungger and S. Sanvito Phys. Rev. B
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Multi-agent simulations of the immune response to HIV during the acute stage of infection Walshe R., Ruskin H.J. and Callaghan A. IJMPC
The tree of genomes: An empirical comparison of genome-phylogeny reconstruction methods McCann A., Cotton J.A. and O McInerney J. BMC Evol. Biol.
Evidence of recent interkingdom horizontal gene transfer between bacteria and Candida parapsilosis Fitzpatrick D.A., Logue M.E. and Butler G. BMC Evol. Biol.
Fainter and closer: finding planets by symmetry breaking Burke D., Devaney N., Gladysz S., Barrett H., Whitaker M.K. and Caucci L. Proc. SPIE
Detection of Faint Companions through Stochastic Speckle Discrimination Gladysz S. and Christou, J. C. Astrophys. J.
Temporal Variability and Statistics of the Strehl Ratio in Adaptive-Optics Images Gladysz S., Christou J.C., Bradford L.W. and Roberts Jr. L.C. Publ. Astron. Soc. Pac.
Topological Degeneracy and Vortex Dynamics in the Kitaev Honeycomb Model Kells G., Bolukbasi A.T., Lahtinen V., Slingerland J., Pachos J.K. and Vala J. Phys. Rev. Lett.
Genetic repair for optimization under constraints inspired by Arabidopsis thaliana FitzGerald A. and O’Donoghue D.P. PPSN X
Phototactic clustering of swimming microorganisms in a turbulent velocity field Torney C. and Neufeld Z. Phys. Rev. Lett.
Exploiting alignment techniques in MaTrEx: the DCU Machine Translation System for IWSLT08 Ma Y., Tinsley J., Hassan H., Du J. and Way A. Proc. IWSLT 2008
Automatic Generation of Parallel Treebanks Zhechev V. and Way A. Proc. Coling 2008
Temporal evolution of long-period seismicity at Etna Volcano, Italy, and its relationships with the 2004 2005 eruption Lokmer I., Saccorotti G., di Lieto B. and Bean C.J. Earth Planet. Sci. Lett.
Influence of near-surface volcanic structure on long-period seismic signals and on moment tensor inversions: Simulated examples from Mount Etna Bean C., Lokmer I. and O'Brien G. J. Geophys. Res.
Seismicity on volcanoes generated by gas slug ascent O'Brien G.S. and Bean C.J. Geophys. Res. Lett.
Computer simulations reveal a novel nucleotide-type binding orientation for ellipticine-based anticancer c-kit kinase inhibitors Thompson D., Miller C. and McCarthy F.O. Biochemistry
Copper/molybdenum nanocomposite particles as catalysts for the growth of bamboo-structured carbon nanotubes Li Z., Larsson J.A., Larsson P., Ahuja R., Tobin J.M., O’Byrne J., Morris M.A., Attard G. and Holmes J.D. J. Phys. Chem. C
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Tuning the transparency of Cu2O with substitutional cation doping Nolan M. and Elliott S.D. Chem. Mater.
Vacancy formation and CO adsorption on gold-doped ceria surfaces Nolan M., Verdugo V.S. and Metiu H. Surf. Sci.
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C-Structures and F-Structures for the British National Corpus (In Proceedings of the Twelfth International Lexical Functional Grammar Conference LFG07) Joachim Wagner, Djamé Seddah, Jennifer Foster and Josef van Genabith CSLI Publications, Stanford University,
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Independent sorting-out of thousands of duplicated gene pairs in two yeast species descended from a whole-genome duplication Scannell, D.R., Frank, A.C., Conant, G.C., Byrne, K.P., Woolfit, M. and Wolfe, K.H. Proc. Natl. Acad. Sci. USA
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Title Authors Publication
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Title Authors Publication
Onset of rigidity for stretched string networks G. W. Delaney, D. Weaire and S. Hutzler Europhysics Letters