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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
High Loading of Polygenic Risk for ADHD in Children With Comorbid Aggression Hamshere ML, Langley K, Martin J, Agha SS, Stergiakouli E, Anney RJ, Buitelaar J, Faraone SV, Lesch KP, Neale BM, Franke B, Sonuga-Barke E, Asherson P, Merwood A, Kuntsi J, Medland SE, Ripke S, Steinhausen HC, Freitag C, Reif A, Renner TJ, Romanos M, Romanos J, Warnke A, Meyer J, Palmason H, Vasquez AA, Lambregts-Rommelse N, Roeyers H, Biederman J, Doyle AE, Hakonarson H, Rothenberger A, Banaschewski T, Oades RD, McGough JJ, Kent L, Williams N, Owen MJ, Holmans P, O'Donovan MC, Thapar A 2013
Many-body quasi- particles spectrum of Co doped ZnO: a GW perspective. I. Abdolhosseini Sarsari, C. D. Pemmaraju, Hadi Salamati, and S. Sanvito. 2013
Ab-initio study on the possible doping strategies for MoS2 monolayers. K. Dolui, I. Rungger, C.D. Pemmaraju, and S. Sanvito. 2013
Origin of the n-type and p-type conductivity of MoS2 monolayers on a SiO2 substrate. Kapildeb Dolui, Ivan Rungger, and Stefano Sanvito. 2013
Site specific order and magnetism in tetragonal Mn3 Ga thin films. Phys. Rev. Karsten Rode, Nadjib Baadji, Davide Betto, Yong-Chang Lau, H ̈seyin Kurt, M. Venkate- u san, Plamen Stamenov, Stefano Sanvito, J.M.D. Coey, Emiliano Fonda, Edwige Otero, Fadi Choueikani, Philippe Ohresser, Florence Porcher, and Gilles Andre 2013
Computational testing of trivalent dopants in CeO2 for improved high-kappa dielectric behaviour Keating, PRL, Scanlon, DO, Watson, GW 2013
Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: Insights from theory Kehoe, A.B., Temple, D.J., Watson, G.W., Scanlon, D.O. 2013
Copper(II) chloride promoted transformation of amines into guanidines and asymmetrical N,N'-disubstituted guanidines Kelly, B., Rozas, I. 2013
Dynamical exchange interaction from time-dependent spin density functional theory. M. Stamenova and S. Sanvito. 2013
Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO4F Marrocchelli, D., Salanne, M., Watson, G.W. 2013
Antidepressant-like properties of three new α2-adrenoceptor antagonists Muguruza, C., Rodriguez, F., Rozas, I., Meana, J.J., Uriguen, L., Callado, L.F. 2013
Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4 and NiFe2O4 Nuala M. Caffrey, Daniel Fritsch, Thomas Archer, Stefano Sanvito and Claude Ederer 2013
A structural study of N,N'-bis-aryl-N′′-acylguanidines O'Donovan, D.H., Kelly, B., Diez-Cecilia, E., Kitson, M., Rozas, I. 2013
Electronic structure of epitaxial sn-doped anatase grown on SrTiO 3(001) by dip coating Oropeza, F.E., Zhang, K.H.L., Palgrave, R.G., Regoutz, A., Egdell, R.G., Allen, J.P., Galea, N.M., Watson, G.W. 2013
Ab Initio Calculation of Finite Temperature Charmonium Potentials P.W.M.Evans, C.R.Allton and J.-I.Skullerud 2013
Convergence of density and hybrid functional defect calculations for compound semiconductors Peng, H., Scanlon, D.O., Stevanovic, V., Vidal, J., Watson, G.W., Lany, S. 2013
Elucidating the nature of pseudo Jahn-Teller distortions in Li xMnPO4: Combining density functional theory with soft and hard X-ray spectroscopy Piper, L.F.J., Quackenbush, N.F., Sallis, S., Scanlon, D.O., Watson, G.W., Nam, K.-W., Yang, X.-Q., (...), Whittingham, M.S. 2013
Origin of the bipolar doping behavior of SnO from X-ray spectroscopy and density functional theory Quackenbush, N.F., Allen, J.P., Scanlon, D.O., Sallis, S., Hewlett, J.A., Nandur, A.S., Chen, B., (...), Piper, L.F.J. 2013
Development of strategies for SNP detection in RNA-seq data: application to lymphoblastoid cell lines and evaluation using 1000 Genomes data Quinn EM, Cormican P, Kenny EM, Hill M, Anney R, Gill M, Corvin AP, Morris DW 2013
Synthesis, biological evaluation and molecular modeling study of 5-trifluoromethyl-Δ2-pyrazoline and isomeric 5/3-trifluoromethylpyrazole derivatives as anti-inflammatory agents R. Aggarwal, A. Bansal, I. Rozas, B. Kelly, P. Kaushik,, D. Kaushik 2013
Social dysfunction in schizophrenia: An investigation of the GAF scale's sensitivity to deficits in social cognition Robertson DA, Hargreaves A, Kelleher EB, Morris D, Gill M, Corvin A, Donohoe G 2013
Solvent effects on guanidinium-anion interactions and the problem of guanidinium Y-aromaticity Rozas, I., Sanchez-Sanz, G., Alkorta, I., Elguero, J. 2013
Reflectance anisotropy of Si(111)-(3x1)Li and Ag surfaces S. Jorgji, J. F. McGilp and C. H. Patterson 2013
Spin- dependent electronic structure of the Co-Al(HP)3 interface. Sabine M ̈ller, Sabine Steil, Andrea Droghetti, Nicolas Grossmann, Stefano Sanvito, Velimir u Meded, Andrea Magri, Mario Ruben, Mirko Cinchetti, and Martin Aeschlimann. 2013
A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C≡C-C fragment Dedicated to Professor Ibon Alkorta on the occasion of his 50th anniversary Sanchez-Sanz, G., Trujillo, C., Rozas, I., Elguero, J. 2013

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