Implementation strategies in phonopy and phono3py
Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …
technology allows anyone to join scientific software projects, from anywhere, remotely via …
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning
Computational study of molecules and materials from first principles is a cornerstone of
physics, chemistry, and materials science, but limited by the cost of accurate and precise …
physics, chemistry, and materials science, but limited by the cost of accurate and precise …
Realizing efficient CN coupling via electrochemical co-reduction of CO2 and NO3-on AuPd nanoalloy to form urea: Key CN coupling intermediates
H Wang, Y Jiang, S Li, F Gou, X Liu, Y Jiang… - Applied Catalysis B …, 2022 - Elsevier
Electrochemical CN coupling of carbon dioxide and oxynitride under ambient environment is
an emerging approach which promisingly enables sustainable production of valuable …
an emerging approach which promisingly enables sustainable production of valuable …
Flexible carbon-fiber/semimetal Bi nanosheet arrays as separable and recyclable plasmonic photocatalysts and photoelectrocatalysts
In this work, we prepared flexible carbon-fiber/semimetal Bi nanosheet arrays from
solvothermal-synthesized carbon-fiber/Bi2O2CO3 nanosheet arrays via a reductive …
solvothermal-synthesized carbon-fiber/Bi2O2CO3 nanosheet arrays via a reductive …
Asymmetrical C–C coupling for electroreduction of CO on bimetallic Cu–Pd catalysts
Electroreduction of carbon monoxide (CO) possesses great potential for achieving the
renewable synthesis of hydrocarbon chemicals from CO2. We report here selective …
renewable synthesis of hydrocarbon chemicals from CO2. We report here selective …
Mechanistic basis of oxygen sensitivity in titanium
One of the most potent examples of interstitial solute strengthening in metal alloys is the
extreme sensitivity of titanium to small amounts of oxygen. Unfortunately, these small …
extreme sensitivity of titanium to small amounts of oxygen. Unfortunately, these small …
Comparative analysis of KXH3 (X= Mg, be) hydride cubic perovskites for hydrogen storage properties: a computational approach
The burgeoning potential of hydrogen as a future clean energy source has spurred intense
research into hydrogen storage solutions. Novel hydride perovskite materials aside metal …
research into hydrogen storage solutions. Novel hydride perovskite materials aside metal …
Performance comparison of and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow
Computational materials discovery efforts utilize hundreds or thousands of density functional
theory calculations to predict material properties. Historically, such efforts have performed …
theory calculations to predict material properties. Historically, such efforts have performed …
Low-overpotential electroreduction of carbon monoxide using copper nanowires
We report on Cu nanowires as highly active and selective catalysts for electroreduction of
CO at low overpotentials. The Cu nanowires were synthesized by reducing pregrown CuO …
CO at low overpotentials. The Cu nanowires were synthesized by reducing pregrown CuO …
The basics of electronic structure theory for periodic systems
P Kratzer, J Neugebauer - Frontiers in chemistry, 2019 - frontiersin.org
When density functional theory is used to describe the electronic structure of periodic
systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly …
systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly …