Session Topics: Intelligent Computation, Experimental Digitalisation, AI for Synthetic Chemistry, AI for Energy Chemistry, AI for Electrochemistry

We use time-dependent density functional theory and many-body perturbation theory to compare and contrast the electronic and optical properties of hydrogen capped carbon, silicon and germanium group I...

Atmospheric aerosol droplets have large surface-area-to-volume ratios, leading to bulk-to-surface partitioning. This partitioning affects both the surface tension and water activity of aerosol when st...

Celebrating the remarkable mission of Professor Giuseppe Resnati in science.

Aromaticity is a pivotal concept in chemistry arising from electron delocalization in closed-loop systems that confers extra energetic stabilization. Its direct observation is not possible, making its...

Monolayer molybdenum disulfide (MoS2) shows a plethora of defect configurations, which constitutes the basis for tailoring material properties through defect engineering. Detailed characterization of ...

This paper presents the results of a comprehensive study of neptunium oxides in oxidation states +4 to +7 using X-ray absorption near-edge spectroscopy (XANES) and theoretical modeling. Based on labor...

Overview Fourth General Meeting of the COST Action CA21101 - COSY: Confined Molecular Systems: From a New Generation of Materials to the Stars. COST (European Cooperation in Science and Technology) is a funding organisation for research and innovation networks. Our Actions help connect research initiatives across Europe and beyond

Density functional theory calculations were performed to determine reaction paths for the reaction of CO2 with M4 transition metal clusters (M = Nb, Mo, Ru, Rh, Pd, Ag, Pt). Geometries incorporating a...

Photophysical properties of the recently synthesized Al(iii), Ga(iii) and In(iii)-hemin complexes have been studied, in particular, the most important properties relevant to their proposed use as new ...

Although tartaric acid (TA) and its esters have been among the first molecules to be characterized by means of VCD spectroscopy, the experimental spectra of TA recorded in water have not yet been repr...

A collection of articles celebrating the 25th anniversary of PCCP.