Publications: Scientific computing


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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)
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
Nanoscale 10, 12424 (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)
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)