Publications: Scientific computing
Years
These papers are ordered by article relevance.
- 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) - Towards the next generation of Thermoelectric Materials: tailoring electronic and phononic properties of nanomaterials
- Olga Caballero-Calero, Roberto D'Agosta
6, N3065 - N3079 (2017)