Despite the great success that theoretical approaches based on density functional theory have in describing properties of solid compounds, accurate predictions of the enthalpies of formation ( Hf ) of insulating and semiconducting solids still remain a challenge. This is mainly due to incomplete error cancellation when computing the total energy differences between the compound total energy and...

α-acyloxycarboxamides are synthesized from three component Passerini reaction between indane-1,2,3-trione, isocyanides, and thiophenecarboxylic acids in quantitative yields. The structures of the final products were confirmed by IR, 1H and 13C NMR spectroscopy, mass spectrometry, and elemental analysis. The B3LYP/HF calculations for computation of 1H an...

Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G*for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is theunsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. The process via a chair transition sta...

Systematic studies of isotopic chains including nuclides from the proton to the neutron dripline are an ideal testing ground for nuclear structure theory. Results of Hartree{Fock calculations for magnesium and tin isotopes are discussed. Ground states and the multipole response of superheavy nuclei are investigated with HF and RPA calculations. Exploratory calculations for single nucleon transf...

hydrogen bonding of dppe with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.interaction with water molecules causes some changes in the geometry of dppe which were explained bythe contribution of zwitterionic form of dppe molecule, a...

The HF/3s2pld and MP213s2pld structures, energies and vibrational frequencies were calculated for ten N8 isomers, corresponding to ten analogous CH structures. Comparative calculations using density functional theory (DFT), with a cc-pVTZ basis set, were also performed. All ten structures were found to be local minima on the energy hypersurface at the Hartree-Fock (HF) level, whereas at the sec...

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...

penfluridol, a neuroleptic drug, considerably reversed halofantrine resistance in t9.96hf halofantrine resistant strain of plasmodium falicparum (originally chloroquine sensitive parasites), but not in k1hf halofantrine resistant strain (originally chloroquine resistant parasites)

Ferromagnetic Ni surfaces were investigated on an atomic scale using the perturbed angular correlation spectroscopy probe (111)Cd. A comprehensive set of data for magnetic hyperfine fields (B(hf)) at various probe sites is presented. A field variation from -7 T in Ni bulk to the surprisingly large value of 16 T at the adatom position on Ni(111) is observed. A continuous nonlinear dependence is ...

Photoelectron spectra of (HF)(3)(-) reveal coexistence of two anionic isomers with vertical electron detachment energies (VDE) of 0.24 and 0.43 eV. The results of electronic-structure calculations, performed at the coupled cluster level of theory with single, double, and noniterative triple excitations, suggest that the two isomers observed experimentally are an open, zigzag, dipole-bound anion...