This study employs first principles and classical molecular dynamics approach to investigate
distinct proton landscape and scattering events among aristotype and hettotype BaCeO 3 …

The ScAu 2 Al superconducting Heusler-type compound was recently characterized to have
the highest critical temperature of T c= 5.12 K and the strongest electron-phonon coupling …

Density functional perturbation theory (DFPT) is a well-established method to study
responses of molecules and solids, especially responses to atomic displacements or to …

Density-functional theory methods and codes adopting periodic boundary conditions are
extensively used in condensed matter physics and materials science research. In 2016, their …

We introduce a general, variational scheme for systematic approximation of a given Kohn-
Sham free-energy functional by partitioning the density matrix into distinct spectral domains …

Grand-canonical (GC) constant-potential methods within an implicit solvent environment
provide a general approach to compute the potential-dependent energetics at electrified …

The kagome geometry is an example of frustrated configuration in which rich physics takes
place, including the emergence of superconductivity and charge density wave (CDW) …

In the industry, it is recognized that human activities significantly lead to a large amount of
wastewater, mainly due to the increased use of water and energy. As a result, the growing …

Non-enzymatic glucose sensing holds promise to overcome limitations associated with
glucose oxidase, such as oxygen dependence and short shelf life. This study explores the …