To achieve chemical accuracy methods for dissociative chemisorption on metals must use adjustable hybrid density functionals fitted to barriers computed with first principles methods, and dynamics methods accurately describing non-adiabatic effects.
The simulation of chemical reactions is an anticipated application of quantum computers.
This study evaluates the environmental impacts of products containing a biotechnologically produced biosurfactant in a prospective cradle-to-grave life cycle assessment (LCA).
Coupled electron–ion dynamics via the exact factorization approach gives improved mixed quantum classical methods due to trajectory-coupling.
Trends in metal–metal bonding and reactivity among phosphinoamide-bridged M/Co heterobimetallic complexes are summarized.