495 citations · 1.3k across the 13 of their papers we have counts for
13 papers
Poly(1,4-anthraquinone) as an Organic Cathode Material: Simulation of Observable Bonding Properties to Li, Na, Mg, and Ca
Laura Femmer, Lukas Köbbing, Juliane Heitkämper +9
Poly(1,4-anthraquinone) (P14AQ) has emerged as a promising cathode material, offering high capacity and good cycling stability, yet the atomic-scale mechanisms governing metal-ion…
An appraisal of Understanding Pressure Effects on Structural, Optical, and Magnetic Properties of CsMnF_{4} and Other 3d^{n} Compounds
Fernando Rodriguez
A recently published article in Inorganic Chemistry (DOI: 10.1021/acs.inorgchem.4c00599) offers theoretical calculations on the effects of pressure on the structural, optical, and…
CLEASE: A versatile and user-friendly implementation of Cluster Expansion method
Jin Hyun Chang, David Kleiven, Marko Melander +3
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sector…
Carbon nanotubes as heat dissipaters in microelectronics
Alejandro Pérez Paz, Juan María García-Lastra, Troels Markussen +2
We review our recent modelling work of carbon nanotubes as potential candidates for heat dissipation in microelectronics cooling. In the first part, we analyze the impact of nanotu…
Renormalization of Optical Excitations in Molecules near a Metal Surface
J. M. Garcia-Lastra, K. S. Thygesen
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-S…
Adsorption of Hydrogen in Graphene without Band Gap Opening at the Dirac Point
Juan Maria Garcia-Lastra
The band gap of periodically-doped graphene with hydrogen is investigated. It is found through a tight-binding model (TB) that for certain periodicities, called here NGPs (non-gap…