Vibrational modes ascribed to the stretching of X-H bonds from donor monomers (HXdonor) in complexes presenting hydrogen bonds (HF···HF, HCl···HCl, HCN···HCN, HNC···HNC, HCN···HF, HF···HCl and H2O···HF) exhibit large (4 to 7 times) infrared intensity increments during complexation according to CCSD/cc-pVQZ-mod calculations. These intensity increases are explained by the charge-charge flux-dipol...

There have been many comparisons of computational methods applied to ground states, but studies of organic reactions usually require calculations on transition states, and these provide a different test of the methods. We present calculations of the geometries of nineteen covalent-bond forming transition states using HF and twelve different functionals, including GGA, hybrid-GGA and hybrid meta...

An interpretation of the Gough-Joule-Effect from an atomistic point of view is given by a special investigation of lattice vibrations using a non-interacting model. The calculations are restricted to crystals with ideal crystal structure built up of only one kind of particles. Approximate analytical formulas are derived. A comparison between the classical macroscopic theory and the here present...

IniB-the main external virulence factor of the bacterium Listeria monueytogenes- contains seven parallelB-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(Met) binding. For better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of JAB-CRP-II-sheet ab hull...

in this study, absorption of high frequency radio waves in the ionospheric plasma have beeninvestigated. the wave equation was obtained in terms of ionospheric parameters. the numerical values ofthe absorption have been calculated for 4 mhz, 4.5 mhz and 5 mhz waves. the necessary parameters forcalculation have been obtained using an international reference ionosphere (iri) model. the altitudina...

In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

Experimental cross section measurements for the 176 Hf(n,2n) 175 Hf and 174 173 reactions were carried out, using activation technique. The neutron beam energy in range of 15.3-20.3 MeV was produced via 3 H(d,n) 4 He reaction at 5.5 Tandem Van de Graaf accelerator laboratory NCSR “Demokritos”. A thin metallic foil natural used, while determination flux target position, reference foils Al placed...

conclusions consequently, small diameter scnt interaction with nucleic acid bases is noncovalent. also, the results revealed that small diameter scnt interaction especially scnt (4, 4) with nucleic acid bases can be useful in practical application area of biomedical fields such detection and drug delivery. objectives hence, the quantum mechanics (qm) method based on ab initio was used for this ...

inib-the main external virulence factor of the bacterium listeria monueytogenes- contains seven parallelb-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(met) binding. for better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of jab-crp-ii-sheet ab hull...

MP2/6-31++G** and B3LYP/6-31++G** ab initio molecular orbital calculations have been performed in order to obtain molecular geometries, binding energies and vibrational properties of the C2H2-HF, C2H(CH3)-HF and C2(CH3)2-HF H-bonded complexes. As expected, the more pronounced effects on the structural properties of the isolated molecules due to complexation was verified for the C[triple bond]C ...