Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy.

ABSTRACT: Accurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations increasingly require the use of advanced codes running on high-performance computing (HPC) facilities. Consequently, many researchers who would like to augment their experimental work with such simulations are hampered by the compounding of nontrivial knowledge requirements, specialist training and significant time investment. To this end, we present Web-CONEXS, an intuitive graphical web application for democratizing electronic structure theory simulations. Web-CONEXS generates and submits simulation workflows for theoretical X-ray absorption a

SUBMITTER: Elliott JD 

PROVIDER: S-EPMC11371047 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature