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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
Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory Akinlolu Akande and Stefano Sanvito 2012
The age-related deficit in LTP is associated with changes in perfusion and blood-brain barrier permeability Blau CW, Cowley TR, O'Sullivan J, Grehan B, Browne TC, Kelly L, Birch A, Murphy N, Kelly AM, Kerskens CM, Lynch MA 2012
Oxygen vacancy ordering and the conductivity maximum in Y2O3-doped CeO2 Burbano, M.; Norberg, S. T.; Hull, S.; Eriksson, S. G.; Marrocchelli, D.; Madden, P. A.; Watson, G. W. 2012
Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for eg perovskites C. Franchini, R. Kováčik, M. Marsman, S. Sathyanarayana Murthy, J. He, C. Ederer, and G. Kresse 2012
Effects of early-life adversity on white matter diffusivity changes in patients at risk for major depression Frodl T, Carballedo A, Fagan AJ, Lisiecka D, Ferguson Y, Meaney JF 2012
Functional investigation of a schizophrenia GWAS signal at the CDC42 gene Gilks WP, Hill M, Gill M, Donohoe G, Corvin AP, Morris DW 2012
ZNF804A and social cognition in patients with schizophrenia and healthy controls Hargreaves A, Morris DW, Rose E, Fahey C, Moore S, Cummings E, Tropea D, Gill M, Corvin A, Donohoe G 2012
Magnetism and Antiferroelectricity in MgB6 Igor Popov, Nadjib Baadji and Stefano Sanvito 2012
Analysis of intrinsic defects in CeO2 using a Koopmans-like GGA+U approach Keating, P. R. L.; Scanlon, D. O.; Morgan, B. J.; Galea, N. M.; Watson, G. W. 2012
Altered inhibition of negative emotions in subjects at family risk of major depressive disorder Lisiecka DM, Carballedo A, Fagan AJ, Connolly G, Meaney J, Frodl T 2012
Genome-wide mapping for clinically relevant predictors of lamotrigine- and phenytoin-induced hypersensitivity reactions McCormack M, Urban TJ, Shianna KV, Walley N, Pandolfo M, Depondt C, et al. 2012
Consensus computational ligand-based design for the identification of novel modulators of human Estrogen Receptor alpha McKay, PB, Fayne, D*, Horn, HW, James, T, Peters, MB, Carta, G, Caboni, L, Nevin, DK, Price, T, Bradley, G, Williams, DC, Rice, JE, Lloyd, DG 2012
A simultaneous ERP/fMRI investigation of the P300 aging effect O'Connell RG, Balsters JH, Kilcullen SM, Campbell W, Bokde AW, Lai R, Upton N, Robertson IH 2012
Schizophrenia susceptibility alleles are enriched for alleles that affect gene expression in adult human brain Richards AL, Jones L, Moskvina V, Kirov G, Gejman PV, Levinson DF, Sanders AR; Molecular Genetics of Schizophrenia Collaboration (MGS); International Schizophrenia Consortium**, Purcell S, Visscher PM, Craddock N, Owen MJ, Holmans P, O'Donovan MC 2012
The NOS1 variant rs6490121 is associated with variation in prefrontal function and gray matter density in healthy individuals Rose EJ, Greene C, Kelly S, Morris DW, Robertson IH, Fahey C, Jacobson S, O’Doherty J, Newell FN, McGrath J, Bodke A, Garavan H, Frodl T, Gill M, Corvin AP, Donohoe G 2012
Dynamic RKKY interaction in graphene S. R. Power, F. S. M. Guimarães, A. T. Costa, R. B. Muniz and M. S. Ferreira. 2012
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kesong Yang, Richard H. Taylor, Lance J. Nelson, Gus L.W. Hart, Stefano Sanvito, Marco Buongiorno-Nardelli, Natalio Mingo, Ohad Levy 2012
Efficient synthesis of 6-nitro-1,2,3,4-tetrahydroquinoline: an experimental and theoretical study of regioselective nitration A. Cordeiro, J. Shaw, J. O'Brien, F. Blanco, I. Rozas 2011
Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene A. Droghetti and S. Sanvito 2011
Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules A. Filippetti, C. D. Pemmaraju, S. Sanvito, P. Delugas, D. Puggioni and Vincenzo Fiorentini 2011
First principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2 A. Grünebohm, C. Ederer, and P. Entel 2011
Electrical control of spin dynamics in finite one-dimensional systems A. Pertsova, M. Stamenova, and S. Sanvito 2011
Perturbative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates Aaron Hurley, Nadjib Baadji, and Stefano Sanvito 2011
Spin-flip inelastic electron tunneling spectroscopy in atomic chains Aaron Hurley, Nadjib Baadji, and Stefano Sanvito 2011
Electronic structures of silver oxides Allen, J. P.; Scanlon, D. O. and Watson, G. W. 2011

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