Publications: Scientific computing
Years
These papers are ordered by article relevance.
- Spin-orbit induced equilibrium spin currents in materials
- A. Droghetti, I. Rungger, A. Rubio, I. V. Tokatly
Physical Review B 105, 024409 (2022) - Transport coefficients of layered TiS3
- Robert Biele, Roberto D'Agosta
6, 014004 (2022) - Self-Consistent Potential Correction for Charged Periodic Systems
- Mauricio Chagas da Silva,Michael Lorke,Bálint Aradi, Meisam Farzalipour Tabriz,Thomas Frauenheim,Angel Rubio,Dario Rocca, Peter Deák
Physical Review Letters 126, 076401 (2021) - Covalent C–N Bond Formation Through a Surface Catalyzed Thermal Cyclodehydrogenation
- Ilya Piskun,Raymond Blackwell,Joaquim Jornet-Somoza,Fangzhou Zhao, Angel Rubio,Steven G.
Louie, Felix R. Fischer
Journal Of The American Chemical Society 142,8, 3696 - 3700 (2020) - Sublimable chloroquinolinate lanthanoid single-ion magnets deposited on ferromagnetic electrodes
- Sara G. Miralles, Amílcar Bedoya-Pinto, José J. Baldoví, Walter Cañón-Mancisidor, Yoann Prado, Helena Prima-Garcia, Alejandro Gaita-Ariño, Guillermo Minguez Espallargas, Luis E. Hueso, Eugenio Coronado
Chemical Science 9, 199 - 208 (2018) - Spin states, vibrations and spin relaxation in molecular nanomagnets and spin qubits: a critical perspective
- Luis Escalera-Moreno, José J. Baldoví, Alejandro Gaita-Ariño, Eugenio Coronado
Chemical Science 9, 3265 - 3275 (2018) - Strain induced bang-gap engineering in layered TiS3
- Robert Biele, Eduardo Flores, Jose Ramón Ares, Carlos Sanchez, Isabel J. Ferrer, Gabino Rubio-Bollinger, Andres Castellanos-Gomez, Roberto D'Agosta
Nano Research 11, 225 - 232 (2018) - Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods
- Adrián Gómez Pueyo,Miguel A. L. Marques,Angel Rubio, Alberto Castro
Journal Of Chemical Theory And Computation 14,6, 3040 - 3052 (2018) - Large birefringence and linear dichroism in TiS3 nanosheets
- Papadopoulos, Nikolaos, Frisenda, Riccardo, Biele, Robert, Flores, Eduardo, Ares, Jose Ramon, Sanchez, Carlos, van der Zant, Herre, Ferrer, Isabel, D'Agosta, Roberto, Castellanos-Gomez, Andres
10, 12424 (2018) - 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
2D Materials 4, (2017) - Self-consistent DFT+U method for real-space time-dependent density functional theory calculations
- Nicolas Tancogne-Dejean,Micael J. T. Oliveira, Angel Rubio
Physical Review B 96, 245133 (2017) - 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) - The atomic simulation environment—a Python library for working with atoms
- Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, Marcin Dułak, Jesper Friis, Michael N Groves, Bjørk Hammer, Cory Hargus, Eric D Hermes, Paul C Jennings, Peter Bjerre Jensen, James Kermode, John R Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt, Mikkel Strange, Kristian S Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng, Karsten W Jacobsen
Journal Of Physics-Condensed Matter 29, 273002 (2017) - libvdwxc: a library for exchange–correlation functionals in the vdW-DF family
- Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren, Yann Pouillon, Paul Erhart, Per Hyldgaard
Modelling And Simulation In Materials Science And Engineering 25, 065004 (2017)