Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening.

Published in: Molecules (Basel, Switzerland) (2020)

In the first paragraph of his 1929 paper "Quantum Mechanics of Many-Electron Systems", Dirac wrote that "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble [...].

Keyphrases

molecular dynamics
physical activity
density functional theory
mental health
drug discovery
emergency department
drug induced
solar cells