Browsing Chemistry & Biochemistry by Issue Date
Now showing items 41-45 of 45
Efficient evaluation of analytic Fukui functions
(2021-01-26)
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations
are derived and numerical results are used to validate the method on medium size set of molecules.
In addition to the ...
Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
(2020-01-16)
Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron
propagator calculations on the electron affinities of CH3
+ and SiH3
+. Photoionization cross sections
and angular ...
Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers
(2021-01-26)
A novel computational method for a surface Green’s function matrix is introduced for the
calculation of electrical current in molecular wires. The proposed nonrecursive approach includes an
infinite number of principal ...
Subunit D of RNA Polymerase from Methanosarcina acetivorans Contains Two Oxygen-labile [4Fe-4S] Clusters IMPLICATIONS FOR OXIDANT-DEPENDENT REGULATION OF TRANSCRIPTION
(2020-08-20)
Subunit D of multisubunit RNA polymerase from many species of archaea is predicted to bind one to two iron-sulfur (Fe-S) clusters, the function of which is unknown. A survey of encoded subunit D in the genomes of sequenced ...
An Fe(II) Complex Detects Hydrogen Peroxide with 1H and 19F Magnetic Resonance Imaging Responses
(2026-01-15)
We report the fluorinated quinol-containing ligand, 1,8-bis(2,5-dihydroxy-4-fluorobenzyl)-1,4,8,11-tetraazacyclotetradecane (F2H4qp4), and its highly water- and air-stable Fe(II) complex. Upon oxidation by H2O2, the 19F ...