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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
Polaronic trapping of electrons and holes by native defects in anatase TiO2 Morgan, B.J. and Watson G.W. 2009
A GGA+U Study of the Reduction of Ceria Surfaces and their Partial Reoxidation through NO2 Adsorption N. M. Galea, D. O. Scanlon, B. J. Morgan, G. W. Watson 2009
Electrostatic spin crossover effect in polar magnetic molecules Nadjib Baadji, Manuel Piacenza, Tugba Tugsuz, Fabio Della Sala, Giuseppe Maruccio and Stefano Sanvito 2009
Defect Ceria Surfaces : Comparing Interatomic Potentials with Density Functional Theory Natasha M. Galea, David O. Scanlon, Paul Martin and Graeme W. Watson 2009
Novel microtubule-targeting agents, pyrrolo-1,5-benzoxazepines, induce apoptosis in multi-drug-resistant cancer cells. Nathwani SM, Butler S, Fayne D, McGovern NN, Sarkadi B, Meegan MJ, Lloyd DG, Campiani G, Lawler M, Williams DC, Zisterer DM. 2009
The neural correlates of deficient error awareness in attention-deficit hyperactivity disorder (ADHD). O'Connell R. G., Bellgrove M. A., Dockree P. M., Lau A., Hester R., Garavan H., Fitzgerald M., Foxe J. J. & Robertson I. H. 2009
The SNP ratio test; pathway analysis of genome-wide association datasets. O'Dushlaine C, Kenny E, Segurado R, Gill M, Morris DW, Corvin A. 2009
Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange P. R. L. Keating, D. O. Scanlon, G. W. Watson 2009
Emergence of local magnetic moments in doped graphene-related materials P. Venezuela, R. B. Muniz, A. T. Costa, D. M. Edwards, S. R. Power and M. S. Ferreira 2009
Non-symmetrical diaromatic guanidinium/2-aminoimidazolinium derivatives: Synthesis and DNA affinity P.S. Nagle, F. Rodriguez, A. Kahvedzic, S. Quinn, I. Rozas; 2009
Defect-related origin of the ferromagnetism in ZnO:Co R. Hanafin, C.D. Pemmaraju, T. Archer, and S. Sanvito 2009
A strain-driven morphotropic phase boundary in BiFeO_3 R. J. Zeches, M. D. Rossell, J. X. Zhang, A. J. Hatt, Q. He, C.-H. Yang, A. Kumar, C. H. Wang, A. Melville, C. Adamo, G. Sheng, Y.-H. Chu, J. F. Ihlefeld, R. Erni, C. Ederer, V. Gopalan, L. Q. Chen, D. G. Schlom, N. A. Spaldin, L. W. Martin, and R. Ramesh 2009
Correlation effects in p-electron magnets: Electronic structure of RbO_2 from first principles R. Kovácik and C. Ederer 2009
Learning and memory deficits in ecstasy users and their neural correlates during a face-learning task Roberts, G.M.P., Nestor, L., & Garavan, H. 2009
Syntheses of 2-amino-4,6-dichloro-5-nitropyrimidine and 2-amino-4,5,6-trichloropyrimidine: an unusual aromatic substitution S. Lopez, T. McCabe, R. S. McElhinney, T. B. H. McMurry, I. Rozas; 2009
Model of impurity segregation in graphene nanoribbons S. R. Power, V. M. de Menezes, S. B. Fagan and M. S. Ferreira 2009
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. 2009
Comment on "Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO" Stefano Sanvito and C.D. Pemmaraju 2009
X-ray spectroscopic study of the electronic structure of CuCrO2 T. Arnold, D. J. Payne, A. Bourlange, J. P. Hu, R. G. Egdell, L. F. J. Piper, L. Colakerol, A. De Masi, P. A. Glans, T. Learmonth, K. E. Smith, J. Guo, D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson. 2009
Exploring the limits of the self consistent Born approximation for inelastic electronic transport W. Lee, N. Jean, and S. Sanvito 2009
A genome-wide linkage and association scan reveals novel loci for autism. Weiss LA, Arking DE; Gene Discovery Project of Johns Hopkins & the Autism Consortium, Daly MJ, Chakravarti A. 2009
Predicting d0 magnetism. Andrea Droghetti, C.D. Pemmara ju, and Stefano Sanvito. 2008
Functional abnormalities of the visual processing system in subjects with mild cognitive impairment: An fMRI study. Bokde A. L., Lopez-Bayo P., Born C., Dong W., Meindl T., Leinsinger G., Teipel S. J., Faltraco F., Reiser M., Moller H. J. and Hampel H. 2008
Evaluation of an AIF correction algorithm for dynamic susceptibility contrast-enhanced perfusion MRI Brunecker P., Endres M., Nolte C. H., Schultze J., Wegener S., Jungehulsing G. J., Muller B., Kerskens C. M., Fiebach J. B., Villringer A. and Steinbrink J. 2008
Fasting status as a consideration for human serum collection and preparation prior to depletion and analysis. Byrne JC, Downes MR, O'Donoghue N, Fitzpatrick JM, Dunn MJ, Watson RW. 2008

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