… ) were calculated, using DFT and the standard thermodynamics relations, computing the
Gibbs free energy for all compounds involved in the reduction reaction. Compounds geometries …

… Here, we provide a systematic computational study … calculating the Gibbs free energy for
all the compounds involved in the reduction reaction. The geometries of the neutral compounds …

… and solvation free energies for phenazine derivatives containing … density functional theory
calculations combined with a … computational screening protocol to systematically study the …

… are redox-active nitrogen-containing heterocyclic compounds … ) calculations and multivariate
linear regression modeling to understand the structure-function relationships in phenazine-…

… frames, the structures for the free energy calculations were obtained at each 500 ps (…
energy states of the protein for each frame. The correlation times of the proteins were calculated …

… energies for anthracene, acridine, and phenazine are collected in Table I, where we present
the energies in terms of hν as well as in terms of their energy … , we calculated the energy of …

… We so far lack a systematic approach for analyzing the roles … Challenged with determining
the functions of new RAMs, we … interactions with locally relevant compounds, surfaces, and …

… strong absorption in the visible region and systematically elevated a reductive potential (−…
Further, we calculated excited-state reduction potential using the Rehm–Weller equation, (27) …

… Then, to calculate the Δ G ∘ ( g a s ) , the proton and electron Gibbs free energies of −262.4 …
structure of the benzo[a]phenazine compounds. The samples were diluted with DMSO-d 6 (…

… applications of such trinuclear compounds led us to examine … consider a value of 38.3 if we
calculate it from the other side of … However, our systematic analysis of the series, along with …