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Trinity College Dublin


TCHPC provides Irish academics with resources and expertise to enable their research in computational science and engineering. The Centre also manages or participated in managing large scale infrastructure and research programs. One of the main outputs from these services is the publications produced by the research groups and the accreditation we receive in these publications. The table below gives a list of the (>260) research publications enabled by TCHPC and our related research and infrastructure programs since 2005.

Title Authors year
Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections Allen, J. P.; Scanlon, D. O.; Parker, S. C. and Watson, G. W. 2011
Defect Trapped Electrons and Ferromagnetic Exchange in ZnO Aurab Chakrabarty and Charles H. Patterson 2011
Structural state of relaxor ferroelectrics PbSc0.5Ta0.5O3 and PbSc0.5Nb0.5O3 at high pressures up to 30 GPa B. J. Maier, N. Waeselmann, B. Mihailova, R. J. Angel, C. Ederer, C. Paulmann, M. Gospodinov, A. Friedrich, and U. Bismayer 2011
Pyridin-2-yl Guanidine Derivatives: Conformational Control induced by Intramolecular Hydrogen Bonding Interactions B. Kelly, D.H. O'Donovan, J. O'Brien, F. Blanco, I. Rozas 2011
Scattered surface charge density: A tool for surface characterization Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito and John J. Boland 2011
A dipole polarizable potential for reduced and doped CeO2 obtained from first principles Burbano, M.; Marrocchelli, D.; Yildiz, B.; Tuller, H. L.; Norberg, S. T.; Hull, S.; Madden, P. A. and Watson, G. W. 2011
Sources of conductivity and doping limits in CdO from hybrid density functional theory Burbano, M.; Scanlon, D. O. and Watson, G. W. 2011
Proton affinities and basicity of α1-adrenoceptor ligands: a theoretical study C. Matijssen, G.K. Kinsella, G.W. Watson, I. Rozas 2011
Optical and Phonon Excitations of Modified Pandey Chains at the Si(111)-2x1 surface Charles H. Patterson, Soumya Banerjee and John F. McGilp 2011
Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: a density functional theory study D. Fritsch and C. Ederer 2011
The passage on an ion through a synthetic channel D.A. Morton-Blake, Björn Jenkins and Iwan Blake 2011
Crystallization of an engineered RUN domain of Rab6-interacting protein 1/DENND5 Fernandes H, Franklin E, Khan AR 2011
Assessment of Inactivating Stop Codon Mutations in Forty Saccharomyces cerevisiae Strains: Implications for [PSI] Prion- Mediated Phenotypes Fitzpatrick DA, O'Brien J, Moran C, Hasin N, Kenny E, Cormican P, Gates A, Morris DW, Jones GW 2011
What happens to the Upsilon and eta_b in the quark-gluon plasma? Bottomonium spectral functions from lattice QCD G. Aarts, C. Allton, S. Kim, M.P. Lombardo, M.B. Oktay, S.M. Ryan, D.K. Sinclair, J.I. Skulleru 2011
What happens to the Upsilon and eta_b in the quark-gluon plasma? Bottomonium spectral functions from lattice QCD Gert Aarts, Chris Allton, Seyong Kim, Maria Paola Lombardo, Mehmet B. Oktay, Sinéad M. Ryan, D.K. Sinclair, Jon-Ivar Skullerud 2011
Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc) Godinho, K. G.; Morgan, B. J.; Allen, J. P.; Scanlon, D. O. and Watson, G. W. 2011
Personality modulates the effects of emotional arousal and valence on brain activation; Social, Cognitive and Affective Neuroscience Kehoe EG, Toomey JM, Blasters JH, Bokde AL 2011
Nature of the band gap of Tl2O3. Kehoe, A. B.; Scanlon, D. O. and Watson, G. W. 2011
Role of lattice distortions in the oxygen storage capacity of divalently doped CeO2 Kehoe, A. B.; Scanlon, D. O. and Watson, G. W. 2011
Identification of plasmepsin inhibitors as selective anti-malarial agents using ligand based drug design McKay PB, Peters MB, Carta G, Flood CT, Dempsey E, Bell A, Berry C, Lloyd DG, Fayne D. 2011
Role of lithium ordering in the LixTiO2 anatase -> titanate phase transition Morgan, B. J. and Watson, G. W. 2011
Spatial correlations in polydisperse, frictionless, two-dimensional packings O'Donovan CB and Möbius ME 2011
Multiple indices of diffucion identifies white matter damage in mild cognitive imapirment and Alzheimer's disease O'Dwyer L, Lamberton F, Bokde AL, Ewers M, Faluyi YO, Tanner C, Mazoyer B, O'Neill D, Bartley M, Collins DR, Coughlan T, Prvulovic D, Hamepl H 2011
Poxvirus A46 protein binds to TIR domain-containing Mal/TIRAP via an a-helical sub-domain Oda S, Franklin E, Khan AR 2011
Structural insights into dissimilatory sulfite reductases: structure of desulforubidin from Desulfomicrobium norvegicum Oliveira TF, Franklin E, Alfonso JP, Khan AR, Oldham NJ, Pereira IAC, Archer M 2011

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