Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
Comprehensive defect suppression in perovskite nanocrystals for high-efficiency light-emitting diodes
Electroluminescence efficiencies of metal halide perovskite nanocrystals (PNCs) are limited
by a lack of material strategies that can both suppress the formation of defects and enhance …
by a lack of material strategies that can both suppress the formation of defects and enhance …
Graphene composites with Ru-RuO2 heterostructures: Highly efficient Mott–Schottky-type electrocatalysts for pH-universal water splitting and flexible zinc–air batteries
N Wang, S Ning, X Yu, D Chen, Z Li, J Xu… - Applied Catalysis B …, 2022 - Elsevier
Abstract Development of high-efficiency electrocatalysts for pH-universal overall water
splitting is a critical step towards a sustainable hydrogen economy. Herein, graphene …
splitting is a critical step towards a sustainable hydrogen economy. Herein, graphene …
Ruthenium atomically dispersed in carbon outperforms platinum toward hydrogen evolution in alkaline media
Hydrogen evolution reaction is an important process in electrochemical energy
technologies. Herein, ruthenium and nitrogen codoped carbon nanowires are prepared as …
technologies. Herein, ruthenium and nitrogen codoped carbon nanowires are prepared as …
A unique oxygen ligand environment facilitates water oxidation in hole-doped IrNiOx core–shell electrocatalysts
The electro-oxidation of water to oxygen is expected to play a major role in the development
of future electrochemical energy conversion and storage technologies. However, the slow …
of future electrochemical energy conversion and storage technologies. However, the slow …
Precision and efficiency in solid-state pseudopotential calculations
Despite the enormous success and popularity of density-functional theory, systematic
verification and validation studies are still limited in number and scope. Here, we propose a …
verification and validation studies are still limited in number and scope. Here, we propose a …
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Abstract Two-dimensional (2D) materials have emerged as promising candidates for next-
generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials …
generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials …
Free-atom-like d states in single-atom alloy catalysts
MT Greiner, TE Jones, S Beeg, L Zwiener… - Nature …, 2018 - nature.com
Alloying provides a means by which to tune a metal catalyst's electronic structure and thus
tailor its performance; however, mean-field behaviour in metals imposes limits. To access …
tailor its performance; however, mean-field behaviour in metals imposes limits. To access …
Synergistic effect of 2-mercaptobenzimidazole and octylphosphonic acid as corrosion inhibitors for copper and aluminium–An electrochemical, XPS, FTIR and DFT …
Inhibitory action of 2-mercaptobenzimidazole (MBI) and octylphosphonic acid (OPA) and
their binary combinations on copper and aluminium in 3 wt.% NaCl was investigated by …
their binary combinations on copper and aluminium in 3 wt.% NaCl was investigated by …