The heterogeneously catalyzed HCl oxidation reaction (Deacon reaction) over ceria leads under typical reaction conditions to a reduction and surface chlorination of CeO2. The...

Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding...

Data sets and scripts for computational discovery of polymer membranes for carbon dioxide separation. The training data set with 1,169 homo-polymers provides carbon dioxide...

Data sets and scripts for computational discovery of polymer membranes for carbon dioxide separation. The training data set with 1,169 homo-polymers provides carbon dioxide...

For optimizing production yield while limiting negative environmental impact, sustainable agriculture benefits greatly from real-time, on-the-spot analysis of soil at low cost....

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with...

Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in...

The computational generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of...

Atomic-scale simulations of reactive processes have been stymied by two factors: the general lack of a suitable semi-empirical force field on the one hand, and the impractically...

Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high Reversed InterSystem Crossing (hRISC)...

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet,...

The computational generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of...

One proposed mechanism of implant fouling is attributed to the nonspecific adsorption of non-collagenous bone matrix proteins (NCPs) onto a newly implanted interface. With the...

This record contains files necessary to reproduce enhanced sampling well-tempered metadynamics (wtMTD) and parallel tempering metadynamics in the well-tempered ensemble...

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural...

Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this...

Photochemical reactions of contaminants in snow and ice can be important sources and sinks for various organic and inorganic compounds. Snow contaminants can be found in the...

Some organic pollutants in snowpack undergo faster photodegradation than in solution. One possible explanation for such effect is that their UV-visible absorption spectra are...

The heat capacity of a material is a fundamental property that is of significant practical importance. For example, in a carbon capture process, the heat required to regenerate...

The characterization of the atomic structure of disordered systems, such as amorphous, glasses and (bio)molecule in solution, is a fundamental step for most theoretical...