In this work, we analyze the changes in aromaticity and planarity along the reaction path of the Diels–Alder reaction between ethene and 1,3-butadiene. To this end, a new index that quantifies the planarity of a given ring is defined. As expected, the planarity of the ring being formed in the Diels–Alder cycloaddition increases along the reaction path from reactants to product. On the other han...

Abstract Cumulenes and polyynes have the potential to be applied as linear, sp -hybridized, one-dimensional all-carbon nanowires in molecular electronics optoelectronics. The delocalization conductivity descriptors of two ?-conjugated systems, heterodisubstituted with NO 2 , CN, NH OH groups, were studied using B3LYP, B3LYP/D3, CAM-B3LYP, ?B97XD DFT functionals, combined aug-cc-pVTZ basis set. ...

Conjugated polymers with alternating electronwithdrawing and electron-donating groups along their backbone (donor−acceptor copolymers) have recently attracted attention due to high power conversion efficiency in bulk heterojunction solar cells. In an effort to understand how the bandgap in a typical donor−acceptor copolymer is reduced by internal charge transfer character and what the implicati...

Hard-ligand, high-potential copper sites have been characterized in double mutants of Pseudomonas aeruginosa azurin (C112D/M121X (X = L, F, I)). These sites feature a small A(zz)(Cu) splitting in the EPR spectrum together with enhanced electron transfer activity. Due to these unique properties, these constructs have been called "type zero" copper sites. In contrast, the single mutant, C112D, ...

beta-actin mRNA is localized near the leading edge in several cell types, where actin polymerization is actively promoting forward protrusion. The localization of the beta-actin mRNA near the leading edge is facilitated by a short sequence in the 3' untranslated region, the "zip code." Localization of the mRNA at this region is important physiologically. Treatment of chicken embryo fibroblasts ...

Uncorrelated disorder potential in one-dimensional lattice definitely induces Anderson localization, while quasiperiodic can lead to both localized and extended phases, depending on the strength. We investigate localization with nonHermitian complex potential. present a non-Hermitian SSH chain demonstrate that nonzero imaginary on-site induce standard localization. also show Aubry-Andre (AA) mo...