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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
Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory Subhayan Roychoudhury, Carlo Motta, and Stefano Sanvito 2016
Vibron-assisted spin relaxation at a metal/organic interface. A. Droghetti, I. Rungger, M. Cinchetti, and S. Sanvito. 2015
The image charge effect and vibron-assisted processes in Coulomb blockade transport: a first principles approach A. M. Souza, I. Rungger, U. Schwingenschl ̈gl, and S. Sanvito 2015
Single atom anisotropic magnetoresistance on a topological insulator surface. A. Narayan, I. Rungger, and S. Sanvito. 2015
Symanzik Improvement of the gradient flow in lattice gauge theories Alberto Ramos, Stefan Sint 2015
Vascular endothelial growth factor is an autocrine growth factor, signaling through neuropilin-1 in non-small cell lung cancer Barr, M.P., Gray, S.G., Gately, K., (...), Pidgeon, G.P., O'Byrne, K.J. 2015
Single-Atom Based Coherent Quantum Interference Device Structure. Borislav Naydenov, Ivan Rungger, Mauro Mantega, Stefano Sanvito, and John J. Boland. 2015
Atomic and electronic structures of Si(111)-(√3x√3)R30-Au and (6x6)-Au surfaces C. H. Patterson 2015
Charge carrier mobility in hybrid halide perovskites. Carlo Motta, Fedwa El Mellouhi, and Stefano Sanvito. 2015
Revealing the role of organic ligands in hybrid halide perovskites CH3 NH3 PbI3 . Carlo Motta, Fedwa El Mellouhi, Sabre Kais, Nouar Tabet, Fahhad Alharb, and Stefano Sanvito. 2015
Electronic properties and chemical reactivity of TiS2 nanoflakes. Clotilde S. Cucinotta, Kapildeb Dolui, Henrik Pettersson, Quentin M. Ramasse, Edmund Long, Sean E. O’Brian, Valeria Nicolosi, and Stefano Sanvito. 2015
Liquid exfoliation of solvent-stabilised black phosphorus: applications beyond electronics D. Hanlon, C. Backes, E. Doherty, C. S. Cucinotta, N. C. Berner, C. Boland, K. Lee, A. Harvey, P. Lynch, Z. Gholamvand, S. Zhang, K. Wang, G. Moynihan, A. Pokle, Q. M. Ramasse, N. McEvoy, W. J. Blau, J. Wang, G. Abellan, F. Hauke, A. Hirsch, S. Sanvito, D. D. O’Regan, G. S. Duesberg, V. Nicolosi, and J. N. Coleman 2015
Basal-plane functionalisation of chemically-exfoliated molybdenum disulfide by diazonium salts. Kathrin C. Knirsch, Nina C. Berner, Hannah C. Nerl, Clotilde S. Cucinotta, Zahra Gholam- vand, Niall McEvoy, Zhenxing Wang, Irena Abramovic, Philipp Vecera, Marcus Halik, Stefano Sanvito, Georg S. Duesberg, Valeria Nicolosi, Frank Hauke, Andreas Hirsch, Jonathan N. Cole- man, and Claudia Backes. 2015
Erratum: -<inf>2</inf>-adrenoceptor antagonists: Synthesis, pharmacological evaluation, and molecular modeling investigation of pyridinoguanidine, pyridino-2-aminoimidazoline and their derivatives (Journal of Medicinal Chemistry (2015) 58 (963-977) DOI: 10.1021/jm501635e) Kelly B, McMullan M, Muguruza C, Ortega J.E, Meana J.J, Callado L.F, Rozas I 2015
2-adrenoceptor antagonists: Synthesis, pharmacological evaluation, and molecular modeling investigation of pyridinoguanidine, pyridino-2-aminoimidazoline and their derivatives Kelly, B. McMullan, M. Muguruza, C. Ortega, J.E. Meana, J.J. Callado, L.F. Rozas, I. 2015
Funding models for Open Access digital data repositories Rob Kitchin, Sandra Collins, Dermot Frost 2015
Reflectance anisotropy spectroscopy of clean and Sb covered Ge(001) surfaces and comparison with Si(001) surfaces S. Banerjee, J. F. McGilp and C. H. Patterson 2015
Controlling the spin-texture of topological insulators with organic molecules. S. Jakobs, A. Narayan, B. Stadtm ̈ller, A. Droghetti, I. Rungger, Y.S. Hor, S. Klyatskaya, u D. Jungkenn, J. St ̈ckl, M. Laux, O.L.A. Monti, M. Aeschlimann, R.J. Cava, M. Ruben, o S. Mathias, S. Sanvito, and M. Cinchetti. 2015
Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene Sanchez-Sanz G, Trujillo C, Rozas I, Alkorta I 2015
Using N-substituted-2-amino-4,6-dimethoxypyrimidines in the synthesis of aliphatic guanidines Shaw J.W, Barbance L, Grayson D.H, Rozas I 2015
Aromatic Amino Acids-Guanidinium Complexes through Cation-﾿ Interactions. Trujillo C, Rodriguez-Sanz AA, Rozas I 2015
Spin-Valve Effect in NiFe/MoS2 /NiFe Junctions. Weiyi Wang, Awadhesh Narayan, Lei Tang, Kapildeb Dolui, Yanwen Liu, Xiang Yuan, Yibo Jin, Yizheng Wu, Ivan Rungger, Stefano Sanvito 2015
Gate-tunable quantum oscillations in ambipolar Cd3 As2 thin films Yanwen Liu, Cheng Zhang, Xiang Yuan, Tang Lei, Chao Wang, Domenico Di Sante, Awadhesh Narayan, Liang He, Silvia Picozzi, Stefano Sanvito, Renchao Che, and Faxian Xiu 2015
First principles study of the struc- tural, electronic and transport properties of triarylamine-based nanowires. A. Akande, S. Bhattacharya, T. Cathcart, and S. Sanvito. 2014
Electronic structure of metal quinoline molecules from G0 W0 calculations. A. Droghetti, M. Cinchetti, and S. Sanvito. 2014

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