The repulsive Hubbard model has been immensely useful in understanding strongly
correlated electron systems and serves as the paradigmatic model of the field. Despite its …

Electrocatalytic reactions possess wide application prospects in solving the energy crisis.
Recently, the emerging 0D carbon dots (CDs) have become potential candidate materials …

This paper deals with a significant family of compounds predicted by simplistic electronic
structure theory to be metals but are, in fact, insulators. This false metallic state has been …

Advancements in materials synthesis have been key to unveil the quantum nature of
electronic properties in solids by providing experimental reference points for a correct …

We developed a periodic version of density matrix embedding theory, DMET, with which it is
possible to perform electronic structure calculations on periodic systems and compute the …

The sensitivity of density functional theory plus dynamical mean field theory calculations to
different constructions of the correlated orbitals is investigated via a detailed comparison of …

Active oxygen species generation in heterogeneously catalyzed hydrocarbon oxidation
reactions have not been fully characterized. There is little consensus as to which the most …

Carbon capture, utilization, and storage (CCUS) is an important emissions reduction
technology that can be deployed in the industrial sector and in the power generation. By …

The virial equation of state (VEOS) provides a rigorous bridge between molecular
interactions and thermodynamic properties. The past decade has seen renewed interest in …

In this paper, calcium and magnesium silicate hydrates were synthesized in the presence of
sodium hydroxide to explore the effect of alkaline environment on the structure of synthetic …