in this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. theinteraction energy of the oxygen atom to a cnt is calculated. the effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

We present two algorithms for calculating the quartet distance between all pairs of trees in a set of binary evolutionary trees on a common set of species. The algorithms exploit common substructure among the trees to speed up the pairwise distance calculations, thus performing significantly better on large sets of trees compared to performing distinct pairwise distance calculations, as we illu...

A common method to determine the order of minimal realization of a continuous linear time invariant descriptor system is to decompose it into slow and fast subsystems using the Weierstrass canonical form. The Weierstrass decomposition should be avoided because it is generally an ill-conditioned problem that requires many complex calculations especially for high-dimensional systems. The present ...

the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...

an ab initio and density functional theory (dft) study about conformational analysis of tripeptide model hco−gly−l−ile−gly−nh2 is presented. the tripeptide was scanned about initial, central, and final residues, separately while for every scanning procedure the two other residues had been kept in the β conformation and side chain (sc) dihedral angles were maintained on the gauche− (g‾) state (χ...