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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
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
MgN: a new promising material for spintronic applications A. Droghetti, N. Baadji and S. Sanvito 2010
Strain-induced isosymmetric phase transition in BiFeO_3 A. J. Hatt, N. A. Spaldin, and C. Ederer 2010
Investigation of the Conducting Properties of a Photoswitching Dithienylethene Molecule Anders Odell, Anna Delin, Brje Johansson, Ivan Rungger, Stefano Sanvito 2010
An Anisotropic preconditioning for the Wilson fermion matrix on the lattice Balint Joo, Robert Edwards, Michael Peardon 2010
Anomalous I-V curve in mono-atomic Carbon Chains Bo Song, Stefano Sanvito, Haiping Fang 2010
Selecting the components of nanotube-based sensors: a theoretical approach C. G. Rocha and M. S. Ferreira 2010
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strand C.D. Pemmaraju, I. Rungger, X. Chen, A.R. Rocha, S. Sanvito 2010
Static images of novel, moveable objects learned through touch activate visual area hMT+. Chan, J. S., Simões-Franklin, C., Garavan, H., & Newell, F. N. 2010
Exciton: A Code for Excitations in Materials Charles H. Patterson 2010
First Principles Calculation of the Structure and Dielectric Properties of Bi2Ti2O7 Charles H. Patterson 2010
Epitaxial strain effects in the spinel ferrites CoFe2O4 and NiFe2O4 from first principles D. Fritsch and C. Ederer 2010

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