[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Non-precious-metal catalysts for alkaline water electrolysis: operando characterizations, theoretical calculations, and recent advances
Recent years have witnessed an upsurge in the development of non-precious catalysts
(NPCs) for alkaline water electrolysis (AWE), especially with the strides made in …
(NPCs) for alkaline water electrolysis (AWE), especially with the strides made in …
[PDF][PDF] CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
PR Spackman, MJ Turner, JJ McKinnon… - Journal of Applied …, 2021 - journals.iucr.org
CrystalExplorer is a native cross-platform program supported on Windows, MacOS and
Linux with the primary function of visualization and investigation of molecular crystal …
Linux with the primary function of visualization and investigation of molecular crystal …
Absence of CO2 electroreduction on copper, gold and silver electrodes without metal cations in solution
The electrocatalytic reduction of carbon dioxide is widely studied for the sustainable
production of fuels and chemicals. Metal ions in the electrolyte influence the reaction …
production of fuels and chemicals. Metal ions in the electrolyte influence the reaction …
Combined anodic and cathodic hydrogen production from aldehyde oxidation and hydrogen evolution reaction
Hydrogen production through water electrolysis is of considerable interest for converting the
intermittent electricity generated by renewable energy sources into storable chemical …
intermittent electricity generated by renewable energy sources into storable chemical …
Insights into the activity of single-atom Fe-NC catalysts for oxygen reduction reaction
K Liu, J Fu, Y Lin, T Luo, G Ni, H Li, Z Lin… - Nature …, 2022 - nature.com
Single-atom Fe-NC catalysts has attracted widespread attentions in the oxygen reduction
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
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 …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
A double-functional additive containing nucleophilic groups for high-performance Zn-ion batteries
J Wan, R Wang, Z Liu, L Zhang, F Liang, T Zhou… - ACS …, 2023 - ACS Publications
Aqueous zinc-ion batteries (AZIBs) have attracted attention for their low cost and
environmental friendliness. Unfortunately, commercialization has been hampered by several …
environmental friendliness. Unfortunately, commercialization has been hampered by several …
: A Topological Kagome Metal with a Superconducting Ground State
Recently discovered alongside its sister compounds KV 3 Sb 5 and RbV 3 Sb 5, CsV 3 Sb 5
crystallizes with an ideal kagome network of vanadium and antimonene layers separated by …
crystallizes with an ideal kagome network of vanadium and antimonene layers separated by …
Water decontamination via nonradical process by nanoconfined Fenton-like catalysts
There is an urgent need to develop effective and sustainable solutions to reduce water
pollution. Heterogeneous Fenton-like catalysts are frequently used to eliminate …
pollution. Heterogeneous Fenton-like catalysts are frequently used to eliminate …