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Trinity College Dublin

Publications 

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
Electronic and magnetic properties of the interface between metal-quinoline molecules and cobalt. A. Droghetti, S. Steil, N. Grossmann, N. Haag, H. Zhang, M. Willis, W.P. Gillin, A.J. Drew, M. Aeschlimann, S. Sanvito, and M. Cinchetti. 2014
Multiprobe quantum spin Hall bars. A. Narayan and S. Sanvito. 2014
P-Toluenesulfonic acid-catalyzed solvent-free synthesis and biological evaluation of new 1-(4-,6--dimethylpyrimidin-2--yl)-5-amino- 4H-3-arylpyrazole derivatives Aggarwal, R. Bansal, A. Rozas, I. Diez-Cecilia, E. Kaur, A. Mahajan, R. Sharma, J. 2014
Unusual Stacking variations in liquid- phase exfoliated Transition Metal Dichalcogenides. Aleksey Shmeliov, Mervyn Shannon, Peng Wang, Judy S. Kim, Eiji Okunishi, Peter D. Nellist, Kapildeb Dolui, Stefano Sanvito, and Valeria Nicolosi. 2014
Valence States in CeVO4 and Ce0.5Bi0.5VO4 Probed by Density Functional Theory Calculations and X-ray Photoemission Spectroscopy Allen J.P., Galea N.M., Watson G.W., Palgrave R.G., Kahk J.M., Payne D.J., Robinson M.D.M., Field G., Regoutz A., Egdell R.G 2014
Occupation matrix control of d- and f-electron localisations using DFT + U. Allen JP, Watson GW 2014
Stretching of BDT-gold molecular junctions: thiol or thiolate termination? Amaury de Melo Souza, Ivan Rungger, Renato Borges Pontes, Alexandre Reily Rocha, Antonio Jose Roque da Silva, Udo Schwingenschloegl, and Stefano Sanvito. 2014
Topological Tuning in Three-Dimensional Dirac Semimetals. Awadhesh Narayan, Domenico Di Sante, Silvia Picozzi, and Stefano Sanvito. 2014
Ab initio transport across bismuth selenide surface barriers. Awadhesh Narayan, Ivan Rungger, Andrea Droghetti, and Stefano Sanvito. 2014
Solution processing route to multifunctional titania thin films: Highly conductive and photcatalytically active Nb:TiO2 Bhachu,Davinder S. D.S., Sathasivam,Sanjayan S., Sankar,Gopinathan G., Scanlon,David O. D.O., Cibin,Giannantonio G., Carmalt,Claire J. C.J., Parkin,Ivan Paul I.P., Watson,Graeme W. G.W., Bawaked,Salem M. S.M., Obaid,Abdullah Yousif A.Y., Al-Thabaiti,Shaeel Ahmed S.A., Basahel,Sulaiman Nassir S.N. 2014
Strain effects on the ionic conductivity of Y-doped ceria: A simulation study Burbano, M., Marrocchelli, D., Watson, G.W. 2014
Ceria co-doping: Synergistic or average effect? Burbano,Mario M., Nadin,Sian S., Marrocchelli,Dario D., Salanne,Mathieu M., Watson,Graeme W. G.W. 2014
Hybrid DFT calculation of 57Fe NMR resonances and orbital order in magnetite C. H. Patterson 2014
Charge transport properties of durene crystals from first principles. C. Motta and S. Sanvito. 2014
The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications Carey, John J. Allen, Jeremy P. Scanlon, David O. Watson, Graeme W. 2014
Guanidinium-based derivatives: Searching for new kinase inhibitors Diez-Cecilia, E. Kelly, B. Perez, C. Zisterer, D.M. Nevin, D.K. Lloyd, D.G. Rozas, I. 2014
Proximity-induced topological state in graphene. I. Popov, M. Mantega, A. Narayan, and S. Sanvito. 2014
Synthesis of cyclic guanidines: 2-arylamino-1,4,5,6-tetrahydropyrimidines J. Shaw, I. Rozas, D.H. Grayson 2014
Effcient spin injection and giant magne- toresistance in Fe/MoS2 /Fe junctions. K. Dolui, A. Narayan, I. Rungger, and S. Sanvito. 2014
The electronic structure of silver orthophosphate: Experiment and theory Kahk,Juhan Matthias J.M., Sheridan,D. L. D.L., Kehoe,Aoife B. A.B., Scanlon,David O. D.O., Morgan,Benjamin J. B.J., Watson,Graeme W. G.W., Payne,David J. D.J. 2014
The nature of oxygen states on the surfaces of CeO2 and La-doped CeO2 Keating,Patrick R L P.R.L., Scanlon,David O. D.O., Watson,Graeme W. G.W. 2014
Guanidine complexes of platinum: A theoretical study Marin-Luna, M. Sanchez-Sanz, G. O'Sullivan, P. Rozas, I. 2014
Unexpected DNA affinity and sequence selectivity through core rigidity in guanidinium-based minor groove binders Nagle, P.S. McKeever, C. Rodriguez, F. Nguyen, B. Wilson, W.D. Rozas, I. 2014
Guanidine-based -2-adrenoceptor ligands: Towards selective antagonist activity O'Donovan, D.H. Muguruza, C. Callado, L.F. Rozas, I. 2014
Understanding the Guanidine-Like Cationic Moiety for Optimal Binding into the DNA Minor Groove O'Sullivan, P. Rozas, I. 2014

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