Examining electron transfer between two proteins with identical spectroscopic signatures is a challenging task. It is supposed that several multiheme cytochromes in Shewanella oneidensis form a molecular "wire" through which electrons are transported across the cellular space and a direct study of this transient protein-protein interaction has not yet been reported. In this study, we present va...

Knowledge of the electronic structure and properties of element 114 is important for its chemical identification. By comparing its behaviour with that of the lighter group 14 homologues, its position in the periodic table can be confirmed. In this work, we investigate the electron affinity (EA) of element 114, together with its lighter homologues in group 14, Sn and Pb [1]. Electron affinity is...

CdSe nanostructures were synthesized by using green chemical route as starch was used as capping agent. XRD, HR-TEM, SEAD, UV and PL studies were made for structural and optical properties of the prepared sample. Film morphology and the thickness measurement of n-CdSe were carried out with AFM analysis. I-V characteristics curve of this junction confirmed the formation of Schottky contact betwe...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

cdse nanostructures were synthesized by using green chemical route as starch was used as capping agent. xrd, hr-tem, sead, uv and pl studies were made for structural and optical properties of the prepared sample. film morphology and the thickness measurement of n-cdse were carried out with afm analysis. i-v characteristics curve of this junction confirmed the formation of schottky contact betwe...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

Some density function theories ( DFT/ 6 - 311++ G (3 df, 3 pd ) basis set methods with as BPV86, B3PV91, B3LYP, LSDA, MPW1PW91, HCTH, THCTH, PBE1PBE, PBEPBE, and T PSSTPSS Hartree– Fock (HF) Ab initio methods. These calculations were at quadratic complete (CBS- Q method ). Results of these studies appear that DFT results overestimate underestimate EA’s values compared experimental calculations....