The structural properties of a new cyclic phosphor amide have been investigated in three methods and four basis sets and results have been compared with experimental data by spss. The best level for this type compound is HF/6-31++G** and with considering to this result, at this level, hyper chem input as initial geometry have been evaluated.

In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basissets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. Weuse chem Office software and hyper chem at the end data will be presented as tables and Figs.Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. Threeimportant energy par...

human immunodeficiency virus (hiv) infection is the major problem in the world. nowadays, new anti-retroviral drugs are extracted from medicinal plants, make an important role to supersede synthetic drugs with different side effects. in this study, we studied the salix aegyptiaca l extract, iranian herb, as an anti-hiv drug with anti-retroviral effects. we used a single cycle replicable (scr) h...

in this study, geometrical optimizations of clonidine drug were carried out with the hf/6-31g basissets .then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150a. weuse chem office software and hyper chem at the end data will be presented as tables and figs.simulation was done in mm+, amber and opls force fields by monte carlo method. threeimportant energy par...

the structural properties of a new cyclic phosphor amide have been investigated in three methods and four basis sets and results have been compared with experimental data by spss. the best level for this type compound is hf/6-31++g** and with considering to this result, at this level, hyper chem input as initial geometry have been evaluated.

Correction for 'Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges' by Jorge Ignacio Martínez-Araya et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp03822g.