The role of exchange in systematic DFT errors for some organic reactions.

The role of exchange in systematic DFT errors for some organic reactionsw

Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles

PdCo subnanoalloys have been commonly used as a catalytic material in some important chemicalreactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms ofunderstanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplestprototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect o...

Identifying systematic DFT errors in catalytic reactions†

DFT Study of the Six-Membered Heterocyclic SinN6-nHn (n = 0-6): Stability and Aromaticity

One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis ...

Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

Conventional density functional theory DFT fails for materials with strongly correlated electrons, such as late transition metal oxides. Large errors in the intra-atomic Coulomb and exchange interactions are the source of this failure. The DFT+U method has provided a means, through empirical parameters, to correct these errors. Here, we present a systematic ab initio approach in evaluating the ...