Charge transport characteristics of short double-strand DNA including mismatches are studied within a methodology combining molecular-dynamics MD simulations and electronic-structure calculations based on a fragment orbital approach. Electronic parameters and transmission probabilities are computed along the MD trajectory. We find that in the course of the MD simulation the energetic position o...

An index which corresponds to charge transfer interaction is presented as a tool to study the correlation of molecular orbital (MO) distributions. The MO distribution correlation (MODIC) index was applied to Diels-Alder reaction systems (1-methoxy-1,3-butadiene—acrolein system and cyclopentadiene—maleic acid anhydride system), and the dihydrofolate reductase (DHFR) system. In the Diels-Alder re...

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...

We developed a new reaction simulator, "LUMMOX." It is an intermolecular interaction analyzer based on the theories of paired interacting orbitals (PIOs) and localized frontier orbitals (LFOs) that have been developed by Fujimoto et al. (Fukui, K.; Koga, N.; Fujimoto, H. J Am Chem Soc 1981, 103, 196; Fujimoto, H.; Koga, N.; Fukui, K. J Am Chem Soc 1981, 103, 7452; Fujimoto, H.; Satoh, S. J Phys...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

A series of novel 1,4-dihydro-2,6- dimethyl-3,5-pyridinedicarboxamides were synthesized and characterized by infrared absorption spectrum (IR), proton nuclear magnetic resonance (1H NMR), elemental analysis, ultraviolet spectrum (UV), and fluorescence techniques, together with X-ray single crystal diffraction. The results of density functional theory (DFT) and time-dependent density functional ...

The frontier orbital sequence of individual dicyanovinyl-substituted oligothiophene molecules is studied by means of scanning tunneling microscopy. On NaCl/Cu(111), the molecules are neutral, and the two lowest unoccupied molecular states are observed in the expected order of increasing energy. On NaCl/Cu(311), where the molecules are negatively charged, the sequence of two observed molecular o...

The synthesis and characterization of 1, 3-bis [(furan-2-yl) methylene] urea (BFMU) and 1, 3-bis [furan-2-yl) methylene] thiourea (BFMT) have been reported by our research team. The effects of solvents polarity on their electronic transition energies (HOMO-LUMO) and associated qualitative structure activity relationship parameters (i.e. log P, ionization energies and global hardness) were inves...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...