Articles you may be interested in Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems The flexible nature of exchange, correlation, and Hartree physics: Resolving " delocalization " errors in a " correlation free " density functional Density functional theory embedding for correlated wavefunct...

A time-dependent approach to the interpretation of resonance Raman scattering intensities has been used to obtain quantitative vibrational mode displacement information from scattering intensities associated with charge-transfer excitation. The displacements and associated frequencies are the key parameters needed to understand Franck-Condon effects in electron-transfer kinetics, and to delinea...

The chromophore of fluorescent proteins, including the green fluorescent protein (GFP), contains a highly conjugated imidazolidinone ring. In many fluorescent proteins, the carbonyl group of the imidazolidinone ring engages in a hydrogen bond with the side chain of an arginine residue. Prior studies have indicated that such an electrophilic carbonyl group in a protein often accepts electron den...

Breaking the electron delocalization of sp(2) carbon materials by heteroatom doping is a practical strategy to produce metal-free electrocatalysts of oxygen reduction reaction (ORR) for fuel cells. Whether carbon nanotubes (CNTs) can be efficiently tuned into ORR electrocatalysts only by intrinsic defects rather than heteroatom doping has not been well studied yet in experiment and theory. Here...

Aniong the known classes of nonlinear optical materials, z-conjugated polymers are very attractive because of their large, third-order optical susceptibilities and ultrafast response times.lP5 The large optical nonlinearity of conjugated polymers has long been recognized as arising from the z-electron delocalization along the polynler chains2 Recently, aromatic heterocyclic ladder-type polymers...

The effects have been studied of mono- and dibenzannulation of a benzyl radical with hybrid density functional theory (B3LYP) and quadratic configuration interaction theory (QCISD). Bond dissociation energies and enthalpies are reported that were determined at the common level QCISD/6-311G**//B3LYP/6-31G* for the benzylic C-H bonds of toluene 1H, the monobenzannulated polycyclic aromatic hydroc...

A comparison has been made between Signal I, the photo-electron spin resonance signal associated with the primary light conversion act in photosynthesis, and free-radical signals generated in various chlorophyll species in vitro. The esr signals obtained from chlorophyll.monomer, (Chl.L)(+.), chlorophyll dimer, (Chl(2))(+.), and chlorophyll oligomer, (Chl(2))(n) (+.), are broader than Signal I,...

In this paper, a detailed study of the local aromaticity in a series of cyclopenta-fused linear polyacenes (acenaphthylene derivatives) was performed using several different criteria of aromaticity. Namely, the energy effect (ef), bond resonance energy (BRE), harmonic oscillator model of aromaticity (HOMA) index, multi centre delocalization indices (MCI), electron density at ring critical point...