Ab initio molecular dynamics studies of a synthetic biomimetic model of galactose oxidase
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We carried out ac magnetic susceptibility measurements and muon spin relaxation spectroscopy on the cubic double perovskite Ba2YMoO 6, down to 50 mK. Below ∼1 K the muon relaxation is typical of a magnetic insulator with a spin-liquid type ground state, i. ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2013
An updated picture of the ligand sets and copper-ligand atom bond lengths in proteins is presented which takes advantage of (i) the approximately twofold increase in the number of entries for copper-containing proteins in the PDB since the last study of th ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
CueP confers bacterial copper resistance in the periplasm, particularly under anaerobic conditions, through an unknown mechanism. The only available structure and limited solution data suggest that CueP forms noncovalent timers in solution, whereas sequenc ...
Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...
Copper-catalyzed direct alkylation of benzoxazoles using nonactivated secondary alkyl halides has been developed. The best catalyst is a new copper(I) complex (1), and the reactions are promoted by bis[2-(N,N-dimethylamino)ethyl] ether. ...
The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...
Cupredoxins perform copper-mediated long-range electron transfer (ET) in biological systems. Their copper-binding sites have evolved to force copper ions into ET-competent systems with decreased reorganization energy, increased reduction potential, and a d ...
We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs) formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and N,N-propylmethylpyrrolidinium (P13), and three common anions, PF6, BF4, and b ...
Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO- ...
