Cluster–support and anharmonic effects in the infrared spectra of Cu5–coronene
Reliable computational protocols capable of predicting infrared (IR) spectra of atomically precise monodisperse metal clusters (AMCs), while explicitly accounting for anharmonic effects, are crucial f...
Unveiling Surfactant-Coated Iron Oxide Nanoparticle Specifications for Enhancing Phosphate Removal in Peritoneal Dialysis-Simulating Conditions
Title: Unveiling Surfactant-Coated Iron Oxide Nanoparticle Specifications for Enhancing Phosphate Removal in Peritoneal Dialysis-Simulating Conditions Authors: Théo Lucante | Philippe ...
Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous Flow
The direct conversion of methane to methanol (DCMM) under continuous flow and atmospheric pressure offers notable environmental benefits and industrial promise, but remains a long-standing challenge d...
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...
