HCNCC, the exotic linear rearrangement of cyanoacetylene, is a probable interstellar molecule. The Letter compares CCSD(T)/aug-cc-pVTZ energies of five cyanoacetylene isomers, and predicts properties of the HCNCC ground singlet electronic state: geometry, equilibrium rotational constant, electric dipole moment and vibrational frequencies – based on the coupled-clusters and density functional th...

Furylpyridines are composite molecules having two subsystems as pyridine and furan molecules connected together by a single bond. The constituting subsystems pyridine and furan molecules can rotate along the single bond linking them together. Firstly, the equilibrium geometries of furylpyridines have been obtained through geometry optimization using density functional theory at the B3LYP/ 6-311...

We carried out a molecular modeling study of an important reaction in the combustion of nitrogen-containing chars, the evolution of nitric oxide, (CNO)!NO+(C*). Density functional theory at the B3LYP level was used to provide potential energy surface information and transition state theory was used to provide temperature dependant rate constants. Desorption of NO from nitrogen-containing carbon...

The accuracy of the recently developed correlation energy functional of Wilson and Levy is investigated. The correlation contributions to first ionization potentials of first-row atoms, hydrides and dimers, as well as the contributions to the dissociation energies of neutral and ionic hydrides and dimers are calculated and compared with experimental values. It is found that the functional devel...

We want to understand he concentration of damage in microfractured elastic media. Due to the different scallings of the volume and area (or area and length in two dimensions) the traditional method of homogenization using periodic arrays of cells seems to fail when applied to the Mumford-Shah functional and to periodically fractured domains. In the present paper we are departing from traditiona...

  Man raises level of his needs by falsifying the nature and construction of the built spaces. By examining various aspects and complex dimensions of the human, variable and different needs can be clearly seen. Therefore, an architectural construction, especially housing, should be able to set the access conditions to meet the highest level of the needs and achieve to the highest level of re...

In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of act...

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...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) ofpyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°c by usinggussian o3, software. first, the structural optimization of isolated pyrazole was done in the gas phaseby appling the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g(d) basissets. moreover, v...