The realm of computational chemistry stands on the threshold of a transformative revolution, thanks to a groundbreaking integration of deep learning with density functional theory (DFT). Long considered the workhorse of atomistic simulation, DFT is central to the predictive modeling of molecular...
advances in dft
ai in chemistry
atomization energies
benchmarking in chemistry
chemical accuracy
computational advancements
computational chemistry
deep learning
density functional theory
dft
drug discovery
high-accuracymodeling
machine learning in chemistry
materials science
molecular simulation
open science
predictive modeling
quantum chemistry
scientific datasets
skala functional
