Abstract Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform first-principles study based on density-functional theory including spin–orbit coupling, focusing eight representative systems formed by two carbon-conjugated molecules—pyrene and perylene—physisorbed tr...

Charge migration is the electronic response that immediately follows localized ionization or excitation in a molecule, before nuclei have time to move. It typically unfolds on sub-femtosecond scales and most often corresponds dynamics far from equilibrium, involving multi-electron interactions complex chemical environment. While charge has been documented experimentally theoretically multiple o...

Destructive quantum interference has been shown to strongly reduce charge tunneling rates across molecular bridges. The current consensus is that destructive quantum interference occurs in cross-conjugated molecules, while linearly conjugated molecules exhibit constructive interference. Our experimental results on photoinduced charge transfer in donor-bridge-acceptor systems, however, show that...

The structures of five of the possible six isomers of (E,E)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadiene are reported, including two polymorphs of one of the isomers. (E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene, C(14)H(10)N(4)O(4) (I), crystallizes in two polymorphic forms (Ia) and (Ib) in which the molecules lie across centres of inversion in space groups P2(1)/n and P2(1)/c, respecti...

The utilization of smart textiles, mainly in the form yarns and wovens, requires high structural toughness flexibility. To this end, we introduce a strategy based on intermolecular self-assembly dopamine-conjugated carboxymethyl cellulose (DA-CMC) with carbon nanotubes (CNT). Upon coagulation nonsolvent, DA-CMC/CNT suspensions readily composite filaments by effects hydrogen bonding, H-pi, anion...