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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
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
Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO3 via maximally localized Wannier functions R. Kováčik and C. Ederer 2011
Spin transport in higher n-acene molecules R. Pilevarshahri, I. Rungger, T. Archer, S. Sanvito and N. Shahtahmassebi 2011
Mutation of Semaphorin-6A Disrupts Limbic and Cortical Connectivity and Models Neurodevelopmental Psychopathology Rünker AE, O'Tuathaigh C, Dunleavy M, Morris DW, Little GE, Corvin AP, Gill M, Henshall DC, Waddington JL, Mitchell KJ 2011
Current-induced energy barrier suppression for electromigration from first principles Ruoxing Zhang, Ivan Rungger, Stefano Sanvito and Shimin Hou 2011
The search for a spin crossover transition in small sized π-conjugated molecules: a Monte-Carlo study S. Bhattacharya, M.S. Ferreira and S. Sanvito 2011
Magnetization profile for impurities in graphene nanoribbons S. R. Power, V. M. de Menezes, S. B. Fagan and M. S. Ferreira 2011
Uncovering the complex behaviour of hydrogen in Cu2O Scanlon, D. O. and Watson, G. W. 2011
Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment Scanlon, D. O.; Kehoe, A. B.; Watson, G. W.; Jones, M. O.; David, W. I. F.; Payne, D. J.; Egdell, R. G.; Edwards, P. P.; Walsh, A 2011
A functional variant of the serotonin transporter gene (SLC6A4) moderates impulsive choice in attention-deficit/hyperactivity disorder boys and siblings Sonuga-Barke EJ, Kumsta R, Schlotz W, Lasky-Su J, Marco R, Miranda A, Mulas F, Oades RD, Banaschewski T, Mueller U, Andreou P, Christiansen H, Gabriels I, Uebel H, Kuntsi J, Franke B, Buitelaar J, Ebstein R, Gill M, Anney R, Roeyers H, Rothenberger A, Sergeant J, Steinhausen HC, Asherson P, Faraone SV 2011
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods T. Archer, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari and P. Majumdar 2011
Functionality of promoter microsatellites of arginine vasopressin receptor 1A (AVPR1A): implications for autism Tansey KE, Hill MJ, Cochrane LE, Gill M, Anney RJ, Gallagher L 2011
Stereochemistry of post-transition metal oxides: revision of the classical lone pair model Walsh, A.; Payne, D. J.; Egdell R. G, and Watson, G. W. 2011
Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence A. Bilic, Z. Crljen, B. Gumhalter, J.D. Gale, S. Sanvito; 2010
Polaronic distortion and vacancy-induced magnetism in MgO A. Droghetti, C. D. Pemmaraju and S. Sanvito 2010

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