The development of advanced methodologies in theoretical chemistry has been crucial to improve our microscopic understanding of molecular processes, not only enhancing our ability to model and predict ...

Scientists have used computing power and clever modeling to solve a 200-year-old chemistry and math puzzle. For all these years, the question at play has been how to plot the electron structure of a ...

In the recent past, wavefunction based ab initio methods have received revived interest in the theoretical chemistry community. It is generally recognized that these methods provide a systematic, ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

(a) Schematic of the liquid cell for XAS analysis of metal porphyrin complexes in aqueous solutions. XAS spectra of the central metals were obtained at the Fe or Co L 2,3-edge and those of ligands ...

Stretchable electronics are used in smartphones, smartwatches, curved displays, and wearable sensors. However, stretchable materials like elastomers have lower electrical performance than rigid ...