Whether you are a solid state physicist thinking of chemistry as too arcane or a chemist puzzled by band structure theory: Try out our new tutorial and learn how to neatly link these two fields,...
The Fischer-Tropsch reaction aims at synthesizing lower olefins (C2-C4 alkenes) from synthesis gas (CO + H2). In this reaction, typically large amounts of methane are formed as an unwanted side product. In a combined experimental and theoretical study, computational...
A periodic extension of the energy decomposition analysis (pEDA) has been implemented in BAND. The natural orbitals for chemical valence (NOCV) is also available – at the gamma-point only. With pEDA researchers can analyze in...
Relativistic periodic DFT calculations show that the band gap of single-layer transition-metal dichalcogenides (MoWSeS) are reduced by high external electric fields. MoS2 and MoSe2 become metallic at fields of 6.5 V Å−1 and 4.5 V...
In Early 2011, researchers Rajeev Ahuja, Andreas Blomqvist and Peter Larsson at Uppsala University along with Pekka Pyykkö and Patryk Zaleski-Ejgierd at the University of Helsinki published the results of an extensive computational study on...
A combined experimental and theoretical study of Bermudez and Robinson (US Naval Research Laboratory) has shown that, although a silica support does not influence the band structure of single-layer graphene, it does influence how water...
Charge transport through single-molecule junctions is dominated by image charges. This is demonstrated and explained by a combined experimental and theoretical effort from Delft (Quantum Nanoscience and Chemical Engineering departments) and the Leiden Institute of...