The use of carbon nanotubes for field effect nanoelectronic devices, which has been recently demonstrated, motivates further studies of electrochemical and chemical analogues of nanotube molecular transistors. However, chemical gating is not applicable for modern electronics due to its slow response. Herein we propose a novel molecular electronic device: Nanotube LightControlled Switch (NLCS). ...

The G-quadruplexes are four-stranded nucleic acid structures with guanine-rich sequences that play important biological roles in, for example, regulating telomerase association and activity. Recent evidence supports the hypothesis that the telomeric G-quadruplex DNA represents a target of novel anticancer drug medication. In this work, we present results of the molecular electrostatic potential...

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...

This paper outlines a design paradigm for molecular scale electronic systems. The contrast between the present bulk devices and potential molecular systems is presented along with the limitations of using bulk design philosophies for molecular-sized components. For example, the overwhelming considerations of heat dissipation on molecular scale electronic architectures are shown which demonstrat...

Protein molecular interaction fields are key determinants of protein functionality. PIPSA (Protein Interaction Property Similarity Analysis) is a procedure to compare and analyze protein molecular interaction fields, such as the electrostatic potential. PIPSA may assist in protein functional assignment, classification of proteins, the comparison of binding properties and the estimation of enzym...

This paper presents the results of DFTanalysis and electron-structural coordination properties, boundary molecular orbitals descriptors global reactivity various forms glutamine, using quantum-chemical calculation.For MEP was calculated DFT/B3LYP program, basis 6-311G++(d,p) surface electrostatic potential constructed

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...

The purpose of the present research work is prediction of electronic and physico-chemical properties of the novel medicinal compound Ticagrelor (AZD6140) using density functional theory (DFT) method. Firstly, its molecular structure was optimized at B3LYP/6-311++G(d,p) basis set of theory at room temperature. The global reactivity indices used to study the reactivity and stability of the title ...