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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
Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions R. Kovácik and C. Ederer 2010
Electronic transport calculations for the conductance of Pt-1, 4-phenylene diisocyanide-Pt molecular junctions R. Zhang, M. Bai, G.i Ma, L. Sun, Z. Shen, X. Zhao, S. Hou, I. Rungger, S. Sanvito 2010
The vascular targeting agent Combretastatin-A4 and a novel cis-restricted {beta}-lactam analogue CA-432 induce apoptosis in human chronic myeloid leukemia cells and in ex vivo patient samples including those displaying multidrug resistance reene LM, Nathwani SM, Bright SA, Fayne D, Croke A, Gargliardi M, Mc Elligott AM, O'Connor L, Carr M, Keely NO, O'Boyle NM, Carroll P, Sarkadi B, Conneally E, Lloyd DG, Lawler M, Meegan MJ, Zisterer DM. 2010
Evidence of increased activation underlying cognitive control in ecstasy and cannabis users. Roberts, G.M.P. & Garavan, H. 2010
Electron transport across electrically switchable magnetic molecules S. K. Shukla and S. Sanvito 2010
The rise of spinterface science S. Sanvito 2010
Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights Scanlon D.O., Godinho K.G., Morgan B.J. and Watson G.W. 2010
Theoretical and experimental study of the electronic structure of MoO3 and MoO2 Scanlon D.O., Watson G.W., Payne, D. J., Atkinson, G.R., Egdell, R.G. and Law, D.S.L. 2010
Executive Function and Error Detection: The Effect of Motivation on Cingulate and Ventral Striatum Activity Simões-Franklin, C., Hester, R., Shpaner, M., Foxe, J., & Garavan, H. 2010
Emotional lability in children and adolescents with attention deficit/hyperactivity disorder (ADHD): clinical correlates and familial prevalence. Sobanski E, Banaschewski T, Asherson P, Buitelaar J, Chen W, Franke B, Holtmann M, Krumm B, Sergeant J, Sonuga-Barke E, Stringaris A, Taylor E, Anney R, Ebstein RP, Gill M, Miranda A, Mulas F, Oades RD, Roeyers H, Rothenberger A, Steinhausen HC, Faraone SV. 2010
Seeing the spin through Stefano Sanvito 2010
Magnetic interaction of Co ions near the (1010) ZnO surface T. Archer, C.D. Pemmaraju, S. Sanvito 2010
Oxytocin receptor (OXTR) does not play a major role in the aetiology of autism: genetic and molecular studies. Tansey KE, Brookes KJ, Hill MJ, Cochrane LE, Gill M, Skuse D, Correia C, Vicente A, Kent L, Gallagher L, Anney RJ. 2010
Indirect magnetic coupling in light-element-doped single-walled carbon nanotubes V. Krstić, C. P. Ewels, T. Wågberg, M. S. Ferreira, A. M. Janssens, O. Stéphan, M. Glerup 2010
Spin transport properties of 3d transition metal (II) phthalocyanines contacted with single-walled carbon nanotube electrodes X. Shen, L. Sun, E. Benassi, R. Zhang, Z. Shen, S. Sanvito, S. Hou 2010
Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes X. Xhen, L. Sun, E. Benassi, Z. Shen, X. Zhao, S. Sanvito, S. Hou 2010
tieredScreen - layered virtual screening tool for the identification of novel Estrogen Receptor Alpha modulators Yidong Yang, Giorgio Carta, Martin B. Peters, Trevor Price, Niamh O'Boyle, Andrew J.S. Knox, Darren Fayne, D. Clive Williams, Mary J. Meegan, David G. Lloyd 2010
Tuning the magneto-transport properties of nickel-cyclopentadienyl multidecker clusters by molecule-electrode coupling manipulation Z. Yi, X. Shen, L. Sun, Z. Shen, S. Hou, S. Sanvito 2010
Mixed Low-Dimensional Nanomaterial: 2D Ultranarrow MoS2 Inorganic Nanoribbons Encapsulated in Quasi-1D Carbon Nanotubes Zhiyong Wang, Hong Li, Zheng Liu, Zujin Shi, Jing Lu, Kazutomo Suenaga, Soon-Kil Joung, Toshiya Okazaki, Zhennan Gu, Jing Zhou, Zhengxiang Gao, Guangping Li, Stefano Sanvito, Enge Wang, Sumio Iijima 2010
Electron doping and magnetic moment formation in N- and C-doped MgO A. Droghetti and S. Sanvito 2009
Hybrid density functional theory applied to magnetite: Crystal structure, charge order, and phonons Andrew D. Rowan, Charles H. Patterson, and L. V. Gasparov 2009
Preferential Stability of the d-BCT Phase in ZnO Thin Films B. J. Morgan 2009
Small Polarons in Nb- and Ta-doped Rutile and Anatase TiO2 B. J. Morgan, D. O. Scanlon, G. W. Watson 2009
The Use of the "+U" Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO2 and TiO2, and Li-doping of MgO B. J. Morgan, D. O. Scanlon, G. W. Watson 2009
A DFT+U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2 B. J. Morgan, G. W. Watson, 2009

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