128 citations · 899 across the 30 of their papers we have counts for
4 papers · 1 filter
Application of murexide as a capping agent for fabrication of magnetite anodes for supercapacitors: experimental and first-principle studies
Coulton Boucher, Igor Zhitomirsky, Oleg Rubel
In this study, we investigate the effectiveness of murexide for surface modification of FeO nanoparticles to enhance the performance of multi-walled carbon nanotube-FeO…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Software implementation for calculating the Chern and topological invariants with WIEN2k all-electron density functional package
Andres F. Gomez-Bastidas, Oleg Rubel
We present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation of the Chern and topological in…
Band unfolding with a general transformation matrix: from code implementation to interpretation of photoemission spectra
Oleg Rubel, Jean-Baptiste Moussy, Paul Foulquier +1
Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, solid solutions on…