Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Electrocatalytic reduction of waste nitrates (NO3−) enables the synthesis of ammonia (NH3)
in a carbon neutral and decentralized manner. Atomically dispersed metal-nitrogen-carbon …

Memory transistors based on two-dimensional (2D) ferroelectric semiconductors are
intriguing for next-generation in-memory computing. To date, several 2D ferroelectric …

Formic acid provides broad range application with significant importance in pharmaceutical
industry and chemical industry for producing many basic medicines and fine chemical …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

Layered metal hydroxides (LMHs) are promising catalysts for oxygen evolution reaction.
However, the hydrogen evolution reaction (HER) activity of LMHs is unsatisfactory due to …

The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …