Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials
Title: Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials Authors: 6. ...
Green Hydrogen Production via Water Splitting Using SrFe0.9Mo0.1O3−δ Perovskite as a Catalyst
Evidence of hydrogen production from water splitting using a nonstoichiometric cubic perovskite, SrFeMoOδ (SFMO), as a catalyst under moderate operating condition is presented. It is demonstrated that...
AQuaRef: machine learning accelerated quantum refinement of protein structures.
Cryo-EM and X-ray crystallography provide crucial experimental data for obtaining atomic-detail models of biomacromolecules. Refining these models relies on library-based stereochemical data, which, i...
Spatial Conformation of Ionizable Lipids Regulates Endosomal Membrane Disruption
The delivery efficiency of biologics via lipid nanoparticles (LNPs) is critically dependent on the incorporation of ionizable lipids. The subtle structural changes to these lipids led to dramatic vari...
Towards accurate modelling of 1H NMR spectra of ionic liquids: The case of [C4mim][BF4] and its aqueous mixtures.
Relative H-1 NMR spectra of neat [C4mim][BF4] and its aqueous mixtures have been computed with the near-quantitative accuracy for the first time, with root-mean square deviation of 0.2 ppm with respec...
3rd Anniversary of the COSY COST Action CA21101
Today, 27th September 2025, is the 3rd Anniversary of the COSY COST Action CA21101. It is difficult to ...
