In a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. It is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. The solitonic states are furtherdecomposed to the ca...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied mole...

In this study, spectroscopic properties of the single-walled boron-nitride nanotube (SWBNNT) –a semiconductor channel in molecular diodes and molecular transistors–have been investigated under field-free and various applied electric fields by first principle methods.Our analysis shows that increasing the electric field in boron-nitride nanotube (BNNT) decreases the Highest Occupied Crystal Orbi...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

in a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. it is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. the solitonic states are furtherdecomposed to the ca...

A molecular modeling study was conducted on a series of six natural occurring chlorophylls. Quantum chemistry calculated orbital energies were used to estimate frequency of transitions between occupied molecular orbital and unoccupied molecular orbital energy levels of chlorophyll molecules in vivo conditions in standard (ASTMG173) environmental conditions. Obtained results are in good agreemen...

The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters...

the interaction of magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (cmp,ump,dtmp) were studied at the hartree-fock level theory. we used lanl2dz basis set for mg and 6-31g* basis set for atoms.the basis set superposition error (bsse) begins to converge for used method/basis set. the gauge-invariant atomic orbital (giao) method and the continuous-set-of-gauge-transfo...

A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...