It is likely that the stabilization and golden rule procedure can be readily applied to vibrational Feshbach resonances as well. Eastes and Marcus have successfully used the stabilization method to locate such resonances in atom-diatom oscillator colinear collision^,^^ although they made no attempt to evaluate the resonance widths. Location of resonances by performing scattering calculations pr...

Density Functional Theory (DFT) calculations techniques in terms of energetic and electronics properties are used to study CO2 adsorption in NH2-, OH-, COOH-, Br- and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analyses were performed to investigate the adsorption phenomenon. First, we examined the geometrical as well as the electronic structures of fun...

this study aims to design some dual-target anticancer candidates, capable to act as an alkylating agent as well as a thymidylate synthase (ts) inhibitor. the designed scaffold is a combination of nucleobase, amino acid and aziridine structures. the candidates are docked into ts and three dna double strand structures and evaluated based on their binding interaction energies and ligand efficienci...

an interaction potential at different orientation for the ch4 and co2 complex was derived at theb3lyp level of theory and 6-31+g* basis sets. the potential energy surface was computed on somemolecular geometries. the complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. to determine the second virial coefficients b, u(r) is used to obtain themodel’s ...

in this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. the dftb3ly...

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...