in this study, the interaction between no2+ cation and hen (n = 1-7) clusters is investigated by means of ab initio calculations at mp2/aug-cc-pvtz and qcisd/aug-cc-pvtz computational levels. the first and second solvation shells were obtained while n atom of no2+ interacts with five and two he atoms, respectively. stabilization energies of the studied complexes including basis set superpositio...

zno and zno:mn nanocrystals synthesized via reverse micelle method. the size, band gap, urbach energy, optical constants and penetration depth of nanocrystals were calculated by uv-vis spectroscopy data. the surface morphology was studied with the use of scanning electron microscope (sem). moreover the samples exposed to gama ray source of 60co and their thermoluminescence properties were also ...

Inversional and rotational isomerization mecha'!lisms in N2H2 and CH2NH have been studied by an ab initio procedure including in the solute hamiltonian the reaction potential of a solvent mo. delled as a dielectric continuum. The basic computed quantity is a solution free energy parametrically dependent on the solute internal coordinates. The solvent effect, mainly related to the hybridization ...

The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data. The geometries were fully optimized with minimum potential energy surface by means of the Relaxed Potential Energy Surface Scan (RPESS) at AM1, followed by the B3LYP/6-311++G(d,p) theoretical level. As a result, the s-cis...

Multidimensional Kramers rate theory is employed to examine the influence exerted by double bonds on the kinetics of conformational transitions of single bonds in trans-polybutadiene and poly(transpropenylene). For both molecules, a detailed discussion of the geometric and potential energy factors that determine the transition rates of the various types of single bonds is presented. Single bond...