Recent progress of the computational 2D materials database (C2DB)
Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …
database organising a wealth of computed properties for more than 4000 atomically thin two …
[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
Suspension electrolyte with modified Li+ solvation environment for lithium metal batteries
Designing a stable solid–electrolyte interphase on a Li anode is imperative to developing
reliable Li metal batteries. Herein, we report a suspension electrolyte design that modifies …
reliable Li metal batteries. Herein, we report a suspension electrolyte design that modifies …
Direct correlation between void formation and lithium dendrite growth in solid-state electrolytes with interlayers
Solid-state Li-ion batteries with lithium anodes offer higher energy densities and are safer
than conventional liquid electrolyte-based Li-ion batteries. However, the growth of lithium …
than conventional liquid electrolyte-based Li-ion batteries. However, the growth of lithium …
Architecting the AuPt alloys for hydrazine oxidation as an anolyte in fuel cell: Comparative analysis of hydrazine splitting and water splitting for energy-saving H2 …
Replacing the kinetically sluggish anodic oxygen evolution reaction (OER) with hydrazine (N
2 H 4) oxidation reaction (HzOR) could be the effective approach for achieving energy …
2 H 4) oxidation reaction (HzOR) could be the effective approach for achieving energy …
Revealing the Multifunctions of Li3N in the Suspension Electrolyte for Lithium Metal Batteries
Inorganic-rich solid-electrolyte interphases (SEIs) on Li metal anodes improve the
electrochemical performance of Li metal batteries (LMBs). Therefore, a fundamental …
electrochemical performance of Li metal batteries (LMBs). Therefore, a fundamental …
Dynamic electrochromism for all-season radiative thermoregulation
Radiative thermoregulation can reduce the energy consumption for heating, ventilation and
air-conditioning (HVAC) in buildings, and therefore contribute substantially to climate …
air-conditioning (HVAC) in buildings, and therefore contribute substantially to climate …
[HTML][HTML] Understanding the complementarities of surface-enhanced infrared and Raman spectroscopies in CO adsorption and electrochemical reduction
In situ/operando surface enhanced infrared and Raman spectroscopies are widely
employed in electrocatalysis research to extract mechanistic information and establish …
employed in electrocatalysis research to extract mechanistic information and establish …
[HTML][HTML] QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Activity–selectivity trends in the electrochemical production of hydrogen peroxide over single-site metal–nitrogen–carbon catalysts
Nitrogen-doped carbon materials featuring atomically dispersed metal cations (M–N–C) are
an emerging family of materials with potential applications for electrocatalysis. The …
an emerging family of materials with potential applications for electrocatalysis. The …