Publications 2017

Years

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These papers are ordered by article relevance.

Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory
Yoshiyuki Miyamoto,Hong Zhang,Xinlu Cheng, Angel Rubio
Physical Review B 96, 115451 (2017)
Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on \textit{ab initio} study of interlayer interaction
Alexander V. Lebedev, Irina V. Lebedeva, Andrey M. Popov, Andrey A. Knizhnik
Physical Review B 96, 085432 (2017)
Usadel equation in the presence of intrinsic spin-orbit coupling: A unified theory of magnetoelectric effects in normal and superconducting systems
I. V. Tokatly
Physical Review B 96, 060502 (2017)
Anomalous current in diffusive ferromagnetic Josephson junctions
Silaev, M. A., Tokatly, I. V., Bergeret, F. S.
Physical Review B 95, 184508 (2017)
h-AlN-Mg(OH)2 vdW Bilayer Heterostructure: Tuning the excitonic characteristics
C. Bacaksiz,A. Dominguez,A. Rubio,R. T. Senger,, H. Sahin
Physical Review B 95, 075423 (2017)
Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold
Andrea Droghetti, Ivan Rungger
Physical Review B 95, 085131 (2017)
Theory of current-induced spin polarization in an electron gas
Gorini, Cosimo, Maleki Sheikhabadi, Amin, Shen, Ka, Tokatly, Ilya V., Vignale, Giovanni, Raimondi, Roberto
Physical Review B 95, 205424 (2017)
Transformation of Amorphous Carbon Clusters to Fullerenes
Alexander S. Sinitsa, Irina V. Lebedeva , Andrey M. Popov , Andrey A. Knizhnik
Journal Of Physical Chemistry C 121, 13396 - 13404 (2017)
Electronic Non-adiabatic Dynamics in Enhanced Ionization of Isotopologues of H2+ from the Exact Factorization Perspective
Elham Khosravi, Ali Abedi, Angel Rubio, Neepa T. Maitra
Physical Chemistry Chemical Physics 19, 8269 - 8281 (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)
Emergent elemental two-dimensional materials beyond graphene
Yuanbo Zhang,Angel Rubio, Guy Le Lay
Journal Of Physics D-Applied Physics 50, 053004 (11pp) (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)
Transport through correlated systems with density functional theory
S. Kurth, G. Stefanucci
Journal Of Physics-Condensed Matter 29, 413002 (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)