Publications 2011

2011 (97 articles)

  1. A. C. Jones, T. P. Downes, "The Kelvin-Helmholtz instability in weakly ionized plasmas - II. Multifluid effects in molecular clouds", Monthly Notices of the Royal Astronomical Society, 420, 2011, 817-828, Source
  2. A. C. Jones, T. P. Downes, "The Kelvin-Helmholtz instability in weakly ionized plasmas: ambipolar-dominated and Hall-dominated flows", Monthly Notices of the Royal Astronomical Society, 418, 2011, 390-400, Source
  3. A. Pertsova, M. Stamenova, S. Sanvito, "Electrical control of spin dynamics in finite one-dimensional systems", Physical Review B, 84, 2011, , Source
  4. Agnieszka I. Olbert, Michael Hartnett, Tomasz Dabrowski, Uwe Mikolajewicz, "Long-term inter-annual variability of a cyclonic gyre in the western Irish Sea", Continental Shelf Research, 31, 2011, 1343-1356, Source
  5. Alexander M. Berezhkovskii, Florentina Tofoleanu, Nicolae-Viorel Buchete, "Are Peptides Good Two-State Folders?", Journal of Chemical Theory and Computation, 7, 2011, 2370-2375, Source
  6. András Perl, Alberto Gomez-Casado, Damien Thompson, Henk H. Dam, Pascal Jonkheijm, David N. Reinhoudt, Jurriaan Huskens, "Gradient-driven motion of multivalent ligand molecules along a surface functionalized with multiple receptors", Nature Chemistry, 3, 2011, 317-322, Source
  7. Andreas Sterl, Richard Bintanja, Laurent Brodeau, Emily Gleeson, Torben Koenigk, Torben Schmith, Tido Semmler, Camiel Severijns, Klaus Wyser, Shuting Yang, "A look at the ocean in the EC-Earth climate model", Climate Dynamics, 39, 2011, 2631-2657, Source
  8. Anna Iwaszuk, Michael Nolan, "Reactivity of sub 1 nm supported clusters: (TiO2)n clusters supported on rutile TiO2 (110)", Physical Chemistry Chemical Physics, 13, 2011, 4963, Source
  9. Anna Iwaszuk, Michael Nolan, "Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches", The Journal of Physical Chemistry C, 115, 2011, 12995-13007, Source
  10. Anna Iwaszuk, Michael Nolan, "Charge compensation in trivalent cation doped bulk rutile TiO2", Journal of Physics: Condensed Matter, 23, 2011, 334207, Source
  11. Aoife B. Kehoe, David O. Scanlon, Graeme W. Watson, "Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2", Chemistry of Materials, 23, 2011, 4464-4468, Source
  12. Aurab Chakrabarty, Charles H. Patterson, "Defect-trapped electrons and ferromagnetic exchange in ZnO", Physical Review B, 84, 2011, , Source
  13. Bo-Xue Tian, Leif A. Eriksson, "Catalytic Mechanism and Roles of Arg197 and Thr183 in the Staphylococcus aureus Sortase A Enzyme", The Journal of Physical Chemistry B, 115, 2011, 13003-13011, Source
  14. Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito, John J. Boland, "Scattered surface charge density: A tool for surface characterization", Physical Review B, 84, 2011, , Source
  15. Brenda Long, Mary Manning, Micheal Burke, Bartholomaeus N. Szafranek, Giuseppe Visimberga, Damien Thompson, James C. Greer, Ian M. Povey, John MacHale, Guaylord Lejosne, Daniel Neumaier, Aidan J. Quinn, "Non‐Covalent Functionalization of Graphene Using Self‐Assembly of Alkane‐Amines", Advanced Functional Materials, 22, 2011, 717-725, Source
  16. Bryan D. Griffin, Mark Mellett, Antonio Campos‐Torres, Gemma K. Kinsella, Bingwei Wang, Paul N. Moynagh, "A poxviral homolog of the Pellino protein inhibits Toll and Toll‐like receptor signalling", European Journal of Immunology, 41, 2011, 798-812, Source
  17. C. Sweeney, P. Lynch, "Adaptive post‐processing of short‐term wind forecasts for energy applications", Wind Energy, 14, 2011, 317-325, Source
  18. Carla A. Cummins, James O. McInerney, "A Method for Inferring the Rate of Evolution of Homologous Characters that Can Potentially Improve Phylogenetic Inference, Resolve Deep Divergence and Correct Systematic Biases", Systematic Biology, 60, 2011, 833-844, Source
  19. Charles H. Patterson, Soumya Banerjee, John F. McGilp, "Optical and phonon excitations of modified Pandey chains at the Si(111)-2×1 surface", Physical Review B, 84, 2011, , Source
  20. Chong-Wen Zhou, John M. Simmie, Henry J. Curran, "Rate constants for hydrogen-abstraction by O˙H from n-butanol", Combustion and Flame, 158, 2011, 726-731, Source
  21. Chong-Wen Zhou, John M. Simmie, Henry J. Curran, "Ab initio and kinetic study of the reaction of ketones with ȮH for T = 500–2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3–x(CH3)x, x = 0 ↦ 2", Physical Chemistry Chemical Physics, 13, 2011, 11175, Source
  22. Conor P. Sweeney, Peter Lynch, Paul Nolan, "Reducing errors of wind speed forecasts by an optimal combination of post‐processing methods", Meteorological Applications, 20, 2011, 32-40, Source
  23. Damien Thompson, Simon Coleman, Dermot Diamond, Robert Byrne, "Electronic structure calculations and physicochemical experiments quantify the competitive liquid ion association and probe stabilisation effects for nitrobenzospiropyran in phosphonium-based ionic liquids", Physical Chemistry Chemical Physics, 13, 2011, 6156, Source
  24. Daniel Fritsch, Claude Ederer, "Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: A density functional theory study", Applied Physics Letters, 99, 2011, 081916, Source
  25. 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, Aron Walsh, "Nature of the Band Gap and Origin of the Conductivity ofPbO2Revealed by Theory and Experiment", Physical Review Letters, 107, 2011, , Source
  26. David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, "The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2", Physical Chemistry Chemical Physics, 13, 2011, 4279, Source
  27. David O. Scanlon, Graeme W. Watson, "Uncovering the Complex Behavior of Hydrogen inCu2O", Physical Review Letters, 106, 2011, , Source
  28. Dimitri Perrin, "Complexity and High-End Computing in Biology and Medicine", Advances in Experimental Medicine and Biology, , 2011, 377-384, Source
  29. Donagh Hatton, Diarmuid P. O'Donoghue, "Explorations on template-directed genetic repair using ancient ancestors and other templates", Proceedings of the 13th annual conference companion on Genetic and evolutionary computation, , 2011, , Source
  30. Dong-Feng Li, Noel P. O'Dowd, "On the evolution of lattice deformation in austenitic stainless steels—The role of work hardening at finite strains", Journal of the Mechanics and Physics of Solids, 59, 2011, 2421-2441, Source
  31. Dong-Feng Li, Noel P. O’Dowd, Catrin M. Davies, Shu-Yan Zhang, "Microscale prediction of deformation in an austenitic stainless steel under uniaxial loading", European Journal of Mechanics - A/Solids, 30, 2011, 748-760, Source
  32. Douglas H. Erwin, Marc Laflamme, Sarah M. Tweedt, Erik A. Sperling, Davide Pisani, Kevin J. Peterson, "The Cambrian Conundrum: Early Divergence and Later Ecological Success in the Early History of Animals", Science, 334, 2011, 1091-1097, Source
  33. E. Roux, M. Moorkamp, A. G. Jones, M. Bischoff, B. Endrun, S. Lebedev, T. Meier, "Joint inversion of long-period magnetotelluric data and surface-wave dispersion curves for anisotropic structure: Application to data from Central Germany", Geophysical Research Letters, 38, 2011, n/a-n/a, Source
  34. Edgar M. Medina, Gary W. Jones, David A. Fitzpatrick, "Reconstructing the Fungal Tree of Life Using Phylogenomics and a Preliminary Investigation of the Distribution of Yeast Prion-Like Proteins in the Fungal Kingdom", Journal of Molecular Evolution, 73, 2011, 116-133, Source
  35. Erik A. Sperling, Davide Pisani, Kevin J. Peterson, "Molecular paleobiological insights into the origin of the Brachiopoda", Evolution & Development, 13, 2011, 290-303, Source
  36. G. Gannon, C. O’Dwyer, J. A. Larsson, D. Thompson, "Interdigitating Organic Bilayers Direct the Short Interlayer Spacing in Hybrid Organic–Inorganic Layered Vanadium Oxide Nanostructures", The Journal of Physical Chemistry B, 115, 2011, 14518-14525, Source
  37. Gareth S. O'Brien, Christopher J. Bean, "An irregular lattice method for elastic wave propagation", Geophysical Journal International, 187, 2011, 1699-1707, Source
  38. Ginka S. Buchner, Ronan D. Murphy, Nicolae-Viorel Buchete, Jan Kubelka, "Dynamics of protein folding: Probing the kinetic network of folding–unfolding transitions with experiment and theory", Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 1814, 2011, 1001-1020, Source
  39. Giovanni Ciccotti, Simone Meloni, "Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables", Physical Chemistry Chemical Physics, 13, 2011, 5952, Source
  40. Ian P. Clark, Michael W. George, Gregory M. Greetham, Emma C. Harvey, Conor Long, Jennifer C. Manton, Mary T. Pryce, "Photochemistry of (η6-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", The Journal of Physical Chemistry A, 115, 2011, 2985-2993, Source
  41. J T Murphy, R Walshe, M Devocelle, "A Theoretical Analysis of the Prodrug Delivery System for Treating Antibiotic-Resistant Bacteria", IEEE/ACM Transactions on Computational Biology and Bioinformatics, 8, 2011, 650-658, Source
  42. J. A. Hanafin, R. McGrath, T. Semmler, S. Wang, P. Lynch, S. Steele‐Dunne, P. Nolan, "Air flow and stability indices in GCM future and control runs", International Journal of Climatology, 31, 2011, 1240-1247, Source
  43. J.-A. Garate, Niall J. English, J. M. D. MacElroy, "Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study", The Journal of Chemical Physics, 134, 2011, , Source
  44. J.A. Grogan, B.J. O’Brien, S.B. Leen, P.E. McHugh, "A corrosion model for bioabsorbable metallic stents", Acta Biomaterialia, 7, 2011, 3523-3533, Source
  45. Jeremy P. Allen, David O. Scanlon, Graeme W. Watson, "Electronic structures of silver oxides", Physical Review B, 84, 2011, , Source
  46. Jeremy P. Allen, David O. Scanlon, Stephen C. Parker, Graeme W. Watson, "Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections", The Journal of Physical Chemistry C, 115, 2011, 19916-19924, Source
  47. Jeremy P. Allen, M. Kristin Nilsson, David O. Scanlon, Graeme W. Watson, "Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3using GGA and hybrid DFT", Physical Review B, 83, 2011, , Source
  48. John M. Simmie, Wayne K. Metcalfe, "Ab Initio Study of the Decomposition of 2,5-Dimethylfuran", The Journal of Physical Chemistry A, 115, 2011, 8877-8888, Source
  49. John Walsh, Scott Rickard, Francesco Iorio, Konstantinos Drakakis, "Results of the enumeration of Costas arrays of order 29", Advances in Mathematics of Communications, 5, 2011, 547-553, Source
  50. Jonathan Mackey, Andrew J. Lim, "Effects of magnetic fields on photoionized pillars and globules", Monthly Notices of the Royal Astronomical Society, 412, 2011, 2079-2094, Source
  51. José Angel Campos-Sandoval, Clara Redondo, Gemma K. Kinsella, Akos Pal, Geraint Jones, Gwen S. Eyre, Simon C. Hirst, John B. C. Findlay, "Fenretinide Derivatives Act as Disrupters of Interactions of Serum Retinol Binding Protein (sRBP) with Transthyretin and the sRBP Receptor", Journal of Medicinal Chemistry, 54, 2011, 4378-4387, Source
  52. José-Antonio Garate, Niall J. English, Ajay Singh, Kevin M. Ryan, Damian A. Mooney, J. M. D. MacElroy, "Electrophoretic Deposition of Poly(3-decylthiophene) onto Gold-Mounted Cadmium Selenide Nanorods", Langmuir, 27, 2011, 13506-13513, Source
  53. K G Godinho, B J Morgan, J P Allen, D O Scanlon, G W Watson, "Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)", Journal of Physics: Condensed Matter, 23, 2011, 334201, Source
  54. L. De Barros, I. Lokmer, C. J. Bean, G. S. O'Brien, G. Saccorotti, J.-P. Métaxian, L. Zuccarello, D. Patanè, "Source mechanism of long-period events recorded by a high-density seismic network during the 2008 eruption on Mount Etna", Journal of Geophysical Research, 116, 2011, , Source
  55. L. Huijse, N. Moran, J. Vala, K. Schoutens, "Exact ground states of a staggered supersymmetric model for lattice fermions", Physical Review B, 84, 2011, , Source
  56. Lahcen I. Campbell, Omar Rota-Stabelli, Gregory D. Edgecombe, Trevor Marchioro, Stuart J. Longhorn, Maximilian J. Telford, Hervé Philippe, Lorena Rebecchi, Kevin J. Peterson, Davide Pisani, "MicroRNAs and phylogenomics resolve the relationships of Tardigrada and suggest that velvet worms are the sister group of Arthropoda", Proceedings of the National Academy of Sciences, 108, 2011, 15920-15924, Source
  57. Mariella Ippolito, Simone Meloni, "Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations", Physical Review B, 83, 2011, , Source
  58. Mario Burbano, David O. Scanlon, Graeme W. Watson, "Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory", Journal of the American Chemical Society, 133, 2011, 15065-15072, Source
  59. Mark TA Donoghue, Channa Keshavaiah, Sandesh H Swamidatta, Charles Spillane, "Evolutionary origins of Brassicaceae specific genes in Arabidopsis thaliana", BMC Evolutionary Biology, 11, 2011, , Source
  60. Michael Nolan, "Surface modification of TiO2 with metal oxide nanoclusters: a route to composite photocatalytic materials", Chemical Communications, 47, 2011, 8617, Source
  61. Michael Nolan, "Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations", Journal of Materials Chemistry, 21, 2011, 9160, Source
  62. Michael Nolan, "Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis", Physical Chemistry Chemical Physics, 13, 2011, 18194, Source
  63. Michael Nolan, "Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius", The Journal of Physical Chemistry C, 115, 2011, 6671-6681, Source
  64. Michael Nolan, Run Long, Niall J. English, Damian A. Mooney, "Hybrid density functional theory description of N- and C-doping of NiO", The Journal of Chemical Physics, 134, 2011, , Source
  65. Michael T. Browne, Renato Miceli, "Transitioning a message passing interface wavefront sensor model to a graphics processor environment", Integrated Modeling of Complex Optomechanical Systems, , 2011, , Source
  66. Michael W. George, Conor Long, Mary T. Pryce, Xue-Zhong Sun, Khuong Q. Vuong, "A Combined Theoretical and Experimental Study on the Wavelength-Dependent Photophysics of (η6-benzene)Mo(CO)3", Organometallics, 31, 2011, 268-272, Source
  67. Morad M. El-Hendawy, Niall J. English, Damian A. Mooney, "A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide", Journal of Molecular Modeling, 17, 2011, 3151-3162, Source
  68. N. Forde, F. Carter, T.E. Spencer, F.W. Bazer, O. Sandra, N. Mansouri-Attia, L.A. Okumu, P.A. McGettigan, J.P. Mehta, R. McBride, P. O'Gaora, J.F. Roche, P. Lonergan, "Conceptus-Induced Changes in the Endometrial Transcriptome: How Soon Does the Cow Know She Is Pregnant?1", Biology of Reproduction, 85, 2011, 144-156, Source
  69. Niall J. English, John S. Tse, "Density Fluctuations in Liquid Water", Physical Review Letters, 106, 2011, , Source
  70. Niall Moran, Graham Kells, Jiri Vala, "Diagonalisation of quantum observables on regular lattices and general graphs", Computer Physics Communications, 182, 2011, 1083-1092, Source
  71. Noel M. O’Boyle, Casey M. Campbell, Geoffrey R. Hutchison, "Computational Design and Selection of Optimal Organic Photovoltaic Materials", The Journal of Physical Chemistry C, 115, 2011, 16200-16210, Source
  72. Nuala M. Caffrey, Thomas Archer, Ivan Rungger, Stefano Sanvito, "Prediction of large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier", Physical Review B, 83, 2011, , Source
  73. O.J. McCarthy, J.P. McGarry, S.B. Leen, "A finite element study of microstructure-sensitive plasticity and crack nucleation in fretting", Computational Materials Science, 50, 2011, 2439-2458, Source
  74. P. Tzallas, E. Skantzakis, L. A. A. Nikolopoulos, G. D. Tsakiris, D. Charalambidis, "Extreme-ultraviolet pump–probe studies of one-femtosecond-scale electron dynamics", Nature Physics, 7, 2011, 781-784, Source
  75. Paul Nolan, Peter Lynch, Ray McGrath, Tido Semmler, Shiyu Wang, "Simulating climate change and its effects on the wind energy resource of Ireland", Wind Energy, 15, 2011, 593-608, Source
  76. Paula Perez Rubio, Stefan Sint, "The running of the Schrödinger functional coupling from four-flavour lattice QCD with staggered quarks", AIP Conference Proceedings, , 2011, , Source
  77. Pavle Mocilac, Alan J. Lough, John F. Gallagher, "Structures and conformational analysis of a 3 × 3 isomer grid of nine N-(fluorophenyl)pyridinecarboxamides", CrystEngComm, 13, 2011, 1899-1909, Source
  78. R. Pilevarshahri, I. Rungger, T. Archer, S. Sanvito, N. Shahtahmassebi, "Spin transport in highern-acene molecules", Physical Review B, 84, 2011, , Source
  79. Ritwik S. Kavathekar, Niall J. English, J.M.D. MacElroy, "Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces", Molecular Physics, 109, 2011, 2645-2654, Source
  80. Ritwik S. Kavathekar, Pratibha Dev, Niall J. English, J.M.D. MacElroy, "Molecular dynamics study of water in contact with the TiO2rutile-110, 100, 101, 001 and anatase-101, 001 surface", Molecular Physics, 109, 2011, 1649-1656, Source
  81. Run Long, Niall J. English, "Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations", Chemical Physics Letters, 513, 2011, 218-223, Source
  82. Run Long, Niall J. English, "Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations", Physical Review B, 83, 2011, , Source
  83. Run Long, Niall J. English, "Synergistic effects on band gap-narrowing in titania by doping from first-principles calculations: density functional theory studies", MRS Proceedings, 1352, 2011, , Source
  84. Run Long, Niall J. English, "New Insights into the Band‐Gap Narrowing of (N, P)‐Codoped TiO2 from Hybrid Density Functional Theory Calculations", ChemPhysChem, 12, 2011, 2604-2608, Source
  85. Run Long, Niall J. English, "Electronic structure of cation-codoped TiO2 for visible-light photocatalyst applications from hybrid density functional theory calculations", Applied Physics Letters, 98, 2011, , Source
  86. Run Long, Niall J. English, "Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach", Physical Chemistry Chemical Physics, 13, 2011, 13698, Source
  87. Ruoxing Zhang, Ivan Rungger, Stefano Sanvito, Shimin Hou, "Current-induced energy barrier suppression for electromigration from first principles", Physical Review B, 84, 2011, , Source
  88. Ruth B. McCole, Noeleen B. Loughran, Mandeep Chahal, Luis P. Fernandes, Roland G. Roberts, Franca Fraternali, Mary J. O’Connell, Rebecca J. Oakey, "A CASE‐BY‐CASE EVOLUTIONARY ANALYSIS OF FOUR IMPRINTED RETROGENES", Evolution, 65, 2011, 1413-1427, Source
  89. S. D. Elliott, J. C. Greer, "Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles", Applied Physics Letters, 98, 2011, , Source
  90. Saurabh Agrawal, Pratibha Dev, Niall J. English, K. Ravindranathan Thampi, J. M. D. MacElroy, "First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells", Journal of Materials Chemistry, 21, 2011, 11101, Source
  91. Sergio Orlandini, Simone Meloni, Giovanni Ciccotti, "Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids", Physical Chemistry Chemical Physics, 13, 2011, 13177, Source
  92. Sergio Orlandini, Simone Meloni, Giovanni Ciccotti, "Combining Rare Events Techniques: Phase Change in Si Nanoparticles", Journal of Statistical Physics, 145, 2011, 812-830, Source
  93. Sylwia Klejna, Simon D. Elliott, "First-Principles Modeling of the “Clean-Up” of Native Oxides during Atomic Layer Deposition onto III–V Substrates", The Journal of Physical Chemistry C, 116, 2011, 643-654, Source
  94. Sylwia Klejna, Simon D. Elliott, "Understanding 'Clean-Up' of III–V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models", Journal of Nanoscience and Nanotechnology, 11, 2011, 8246-8250, Source
  95. T. P. Downes, S. O'Sullivan, "MULTIFLUID MAGNETOHYDRODYNAMIC TURBULENT DECAY", The Astrophysical Journal, 730, 2011, 12, Source
  96. W. Hazeleger, X. Wang, C. Severijns, S. Ştefănescu, R. Bintanja, A. Sterl, K. Wyser, T. Semmler, S. Yang, B. van den Hurk, T. van Noije, E. van der Linden, K. van der Wiel, "EC-Earth V2.2: description and validation of a new seamless earth system prediction model", Climate Dynamics, 39, 2011, 2611-2629, Source
  97. William J. McKiver, Zoltán Neufeld, "Resonant plankton patchiness induced by large-scale turbulent flow", Physical Review E, 83, 2011, , Source

Supported By

Department FHERIS
University of Galway
HEA Logo