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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
Dynamic RKKY interaction in graphene S. R. Power, F. S. M. Guimarães, A. T. Costa, R. B. Muniz and M. S. Ferreira. 2012
On the possibility of p-type SnO2 Scanlon, D. O. and Watson, G. W. 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
Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections Allen, J. P.; Scanlon, D. O.; Parker, S. C. and Watson, G. W. 2011
Defect Trapped Electrons and Ferromagnetic Exchange in ZnO Aurab Chakrabarty and Charles H. Patterson 2011
Structural state of relaxor ferroelectrics PbSc0.5Ta0.5O3 and PbSc0.5Nb0.5O3 at high pressures up to 30 GPa B. J. Maier, N. Waeselmann, B. Mihailova, R. J. Angel, C. Ederer, C. Paulmann, M. Gospodinov, A. Friedrich, and U. Bismayer 2011
Pyridin-2-yl Guanidine Derivatives: Conformational Control induced by Intramolecular Hydrogen Bonding Interactions B. Kelly, D.H. O'Donovan, J. O'Brien, F. Blanco, I. Rozas 2011
Scattered surface charge density: A tool for surface characterization Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito and John J. Boland 2011
A dipole polarizable potential for reduced and doped CeO2 obtained from first principles Burbano, M.; Marrocchelli, D.; Yildiz, B.; Tuller, H. L.; Norberg, S. T.; Hull, S.; Madden, P. A. and Watson, G. W. 2011
Sources of conductivity and doping limits in CdO from hybrid density functional theory Burbano, M.; Scanlon, D. O. and Watson, G. W. 2011
Proton affinities and basicity of α1-adrenoceptor ligands: a theoretical study C. Matijssen, G.K. Kinsella, G.W. Watson, I. Rozas 2011
Optical and Phonon Excitations of Modified Pandey Chains at the Si(111)-2x1 surface Charles H. Patterson, Soumya Banerjee and John F. McGilp 2011
Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: a density functional theory study D. Fritsch and C. Ederer 2011
The passage on an ion through a synthetic channel D.A. Morton-Blake, Björn Jenkins and Iwan Blake 2011
Crystallization of an engineered RUN domain of Rab6-interacting protein 1/DENND5 Fernandes H, Franklin E, Khan AR 2011
Assessment of Inactivating Stop Codon Mutations in Forty Saccharomyces cerevisiae Strains: Implications for [PSI] Prion- Mediated Phenotypes Fitzpatrick DA, O'Brien J, Moran C, Hasin N, Kenny E, Cormican P, Gates A, Morris DW, Jones GW 2011
What happens to the Upsilon and eta_b in the quark-gluon plasma? Bottomonium spectral functions from lattice QCD G. Aarts, C. Allton, S. Kim, M.P. Lombardo, M.B. Oktay, S.M. Ryan, D.K. Sinclair, J.I. Skulleru 2011

Last updated 23 Oct 2017Contact Research IT.