Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …

This review article provides an exhaustive overview of the efficient synthesis, growth
mechanism and research activities that mainly concern an assortment of multiphase TiO2 …

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …

In this review, we discuss new developments and recent trends in both amorphous and
crystalline Al2O3 oxide nanofluids related to their phase dependent characteristics in detail …

The optical spectra of neutral oxygen vacancies (F0 centers) in the bulk MgO lattice are
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …

Understanding defects in amorphous oxide films and heterostructures is vital to improving
performance of microelectronic devices, thin‐film transistors, and electrocatalysis. However …

We present an implementation of the equation of motion coupled-cluster singles and
doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis …

Intimately intertwined atomic and electronic structures of point defects govern diffusion-
limited corrosion and underpin the operation of optoelectronic devices. For some materials …

Sc 2 C (OH) 2 is a prototypical non-magnetic member of MXenes, a promising transition-
metal-based 2D material family, with a direct bandgap. We provide here a benchmark of its …

Fluorographene (FG) is a promising graphene-derived material with a large bandgap.
Currently existing predictions of its fundamental gap (Δ f) and optical gap (Δ opt) significantly …