Calculations of traditional HF and DFT based reactivity descriptors are reported for the
isomeric benzofused thieno [3, 2-b] furans in order to get insight into the factors determining …

Calculated vertical excitation energies, optimized geometries, and vibrational frequencies of
the nitric oxide dimer are reported. The ''multireference''MR nature of the problem and weak …

Computational studies with an initio (HF, MP2, G1, and GP2) and density functional theory
(DFT) methods (B3LYP, B3P86, B3PW91, HFS, HFB, XALPHA, BLYP, BP86, BPW91 …

New biochemical screening and design based technology are used to identify the small
molecules in targeting RNA. These approaches has develop potential drug like small …

In this work we have carried out ab initio electronic structure calculations, CASSCF/CASPT2
and CASSCF/MRCI-SDQ with several Pople's and correlation-consistent Dunning's basis …

The N H, N N, and C N bond dissociation energies of amines and hydrazines are
computed using the ab initio (ROHF and MP2) and the density functional theory (DFT) …

Sixteen electronic states of nitric oxide dimer are investigated using various ab initio levels
of theory and various orientations of the dimer. These are the states which arise from the …

The fast reaction of• NO and O2•− to give ONOO− has been extensively studied at
irreversible conditions, but the reasons for the wide variations in observed forward rate …

The Nuclear Independent Chemical Shift of each ring, as a criterion of aromaticity, is used to
explain the stability order of benzopyrrole, benzofuran and benzothiophene, and their …

The mechanism of decomposition of dialkylamino diazeniumdiolate salts, R2N [NONO]-M+,
to form nitric oxide, NO, was explored using theoretical methods. B3LYP/6-311+ G (d) …