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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
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
Assessing neuronal networks: understanding Alzheimer's disease. Bokde A.L., Ewers M. & Hampel H. 2009
Decreased activation along the dorsal visual pathway after a 3-month treatment with galantamine in mild Alzheimer disease: a functional magnetic resonance imaging study. Bokde A.L., Karmann M., Teipel S.J., Born C., Lieb M., Reiser M.F., Moller H.J. & Hampel H. 2009
Functional developmental changes underlying response inhibition and error-detection processes Braet, W., Johnson, K.A., Tobin, C.T., Acheson, R., Bellgrove, M.A., Robertson, I.H., & Garavan, H. 2009
2D-DIGE as a Strategy To Identify Serum Markers for the Progression of Prostate Cancer. Byrne JC, Downes MR, O'Donoghue N, O'Keane C, O'Neill A, Fan Y, Fitzpatrick JM, Dunn MJ, Watson RW. 2009
Nonequilibrium Green's function study of Pd4 -cluster-functionalized carbon nanotubes as hydrogen sensors. C. Cao, A. F. Kemper, L. Agapito, J.-W. Zhang, Y. He, A. Rinzler, H.-P. Cheng, X.-G. Zhang, A.R. Rocha, and Stefano Sanvito. 2009
Ab initio calculation of the bias-dependent transport properties of Mn12 molecules C. D. Pemmaraju, I. Rungger, and S. Sanvito 2009
Electronic transport properties of 1,1’-ferrocence dicarboxylic acid linked to Al(111) electrodes C. Morari, A.R. Rocha, S. Sanvito, S. Melinte, G.-M. Rignanese 2009
Evidence for rate and common genetic risk variants for schizophrenia at a protein kinase C, alpha. Carroll LS, Williams NM, Moskvina V, Russell E, Norton N, Williams HJ, Peirce T, Georgieva L, Dwyer S, Grozeva D, Greene E, Farmer A, McGuffin P, Morris DW, Corvin A, Gill M, Rujescu D, Sham P, Holmans P, Jones I, Kirov G, Craddock N, O’Donovan MC, Owen MJ. 2009
Insights into the neural basis of response inhibition from cognitive and clinical neuroscience. Chambers C.D., Garavan H. & Bellgrove M. A. 2009
Enhanced spin-valve effect in magnetically doped carbon nanotubes D. F. Kirwan, V. M. de Menezes, C. G. Rocha, A. T. Costa, R. B. Muniz, S. B. Fagan and M. S. Ferreira 2009
Competing Defect Mechanisms and Hydrogen Adsorption on Li-doped MgO Low Index Surfaces: A DFT+U study D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson 2009
Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2 D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson, D. J. Payne, R. G. Egdell. 2009
Understanding the p-type conduction properties of transparent conducting oxide CuBO2: A density functional theory analysis D. O. Scanlon, A. Walsh, G. W. Watson 2009
Modelling the Polaronic Nature of p-type Defects in Cu2O: the Failure of GGA and GGA+U D. O. Scanlon, B. J. Morgan, G. W. Watson 2009

Last updated 24 Feb 2017Contact Research IT.