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.
This study evaluates the environmental impacts of products containing a biotechnologically produced biosurfactant in a prospective cradle-to-grave life cycle assessment (LCA).
The simulation of chemical reactions is an anticipated application of quantum computers.
Coupled electron–ion dynamics via the exact factorization approach gives improved mixed quantum classical methods due to trajectory-coupling.
The environmental impacts of synthesizing HMF and furfural from biomass can best be reduced by process modifications guided by the results of life cycle assessments.