This is the raw data for the paper "Learning heterogeneous reaction kinetics from X-ray movies pixel-by-pixel". The MAT-file contains two variables: 1. 'stxm' is a structure array that contains all th
Estimating the thermochemical properties of systems is important in many fields such as material science and catalysis. The Python multiscale thermochemistry toolbox (pMuTT) is a Python software libra
Pathways involving possible conical intersections and radicaloid intermediates on the potential energy surface for the photocycloaddition of ethene to benzene have been studied using CASSCF geometry o
