Publications: Scientific computing


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These papers are ordered by article relevance.

Custom Coordination Environments for Lanthanoids: Tripodal Ligands Achieve Near-Perfect Octahedral Coordination for Two Dysprosium-Based Molecular Nanomagnets
Kwang Soo Lim, José J. Baldoví, ShangDa Jiang, Bong Ho Koo, Dong Won Kang, Woo Ram Lee, Eui Kwan Koh, Alejandro Gaita-Ariño, Eugenio Coronado, Michael Slota, Lapo Bogani,, Chang Seop Hong
Inorganic Chemistry 56 (9), 4911 - 4917 (2017)
Electronic Structure and Magnetic Anisotropy in Lanthanoid SingleIon Magnets with C3 Symmetry: The Ln(trenovan) Series
Eva Lucaccini, José J. Baldoví,* Laura Chelazzi, Anne-Laure Barra, Fabrizia Grepioni, Jean-Pierre Costes,, Lorenzo Sorace*
Inorganic Chemistry 56, 4728 - 4738 (2017)
Towards the next generation of Thermoelectric Materials: tailoring electronic and phononic properties of nanomaterials
Olga Caballero-Calero, Roberto D'Agosta
6, N3065 - N3079 (2017)
Electronics and optoelectronics of quasi-1D layered transition metal trichalcogenides
Joshua O. Island, Aday J. Molina-Mendoza, Mariam Barawi, Robert Biele, Eduardo Flores, Jose M. Clamagirand, Jose R. Ares, Carlos Sanchez, Herre S.J. van der Zant, Roberto D'Agosta, Isabel J. Ferrer, Andres Castellanos-Gomez
4, (2017)
Geometrical Effects on the Magnetic Properties of Nanoparticles
Cono Di Paola, Roberto D'Agosta, Francesca Baletto
Nano Letters 16, 2885 - 2889 (2016)
Fundamentals of ultrafast laser–material interaction
Maxim V. Shugaev, Chengping Wu, Oskar Armbruster, Aida Naghilou, Nils Brouwer, Dmitry S. Ivanov, Thibault J.-Y. Derrien, Nadezhda M. Bulgakova, Wolfgang Kautek, Baerbel Rethfeld, Leonid V. Zhigilei
MRS Bulletin 41, 960 - 968 (2016)
Titanium trisulfide (TiS3): a 2D semiconductor with quasi-1D optical and electronic properties
Joshua O. Island, Robert Biele, Mariam Barawi, José M. Clamagirand, José R. Ares, Carlos Sánchez, Herre S.J. van der Zant, Isabel J. Ferrer, Roberto D'Agosta, Andres Castellanos-Gomez
Scientific Reports 6, 22214 (2016)
Strong quantum confinement effect in the optical properties of ultrathin α-In2Se3
J. Quereda, R. Biele, G. Rubio-Bollinger, N. Agraït, R. D'Agosta, A. Castellanos-Gomez
Advanced Optical Materials (2016)
Recent developments in the ABINIT software package
X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. C\^ot\'e, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D. R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, Luka\vcevi\'c, A. Martin, C. Martins, M. J. T. Oliveira, S. Ponc\'e, Y. Pouillon, T. Rangel, G.-M. Rignanese, A. H. Romero, B. Rousseau, O. Rubel, A. A. Shukri, M. Stankovski, M. Torrent, M. J. van Setten, B. Van Troeye, M. J. Verstraete, D. Waroquier, J. Wiktor, B Xu, A. Zhou, J. W. Zwanziger
Computer Physics Communications 205, 106 - 131 (2016)
Optimal thermoelectric figure of merit of SiGe core-shell nanowires
Kaike Yang, Andres Cantarero, Angel Rubio, Roberto D'Agosta
Nano Research 8, 2611 - 2619 (2015)
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
Mikael Kuisma, Arto Sakko, Tuomas P Rossi, Ask Hjorth Larsen, Jussi Enkovaara, Lauri Lehtovaara, Tapio T Rantala
Physical Review B 91, 115431 (2015)
Insights into colour-tuning of chlorophyll optical response in green plants
Joaquim Jornet-Somoza, Joseba Alberdi-Rodriguez, Bruce F. Milne, Xavier Andrade, Miguel A. L. Marques, Fernando Nogueira, Micael J. T. Oliveira, James J. P. Stewart, Angel Rubio
Physical Chemistry Chemical Physics 17, 26599 - 26606 (2015)
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Xavier Andrade, David A. Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, Ángel Rubio
Physical Chemistry Chemical Physics 17, 31371-31396 - 31396 (2015)
Electronic Bandgap and Exciton Binding Energy of Layered Semiconductor TiS3
Aday J. Molina-Mendoza, Mariam Barawi, Robert Biele, Eduardo Flores, José R. Ares, Carlos Sánchez, Gabino Rubio-Bollinger, Nicolás Agraït, Roberto D'Agosta, Isabel J. Ferrer, Andres Castellanos-Gomez
Advanced Electronic Materials 1, (2015)
Memory Optimization for the Octopus Scientific Code
J. Alberdi-Rodriguez, A. Rubio, MJT Oliveira, A. Charalampidou, D. Folias