Iron oxides are materials of wide interest that exhibit diverse electric, magnetic, optical, and catalytic properties; therefore, many studies to gain complete understanding of their polytypic phase boundary have been pursued. However, firstprinciples investigations of iron oxides using conventional density functional theory (DFT) calculations often yield a gross error due to the strong electro...

The optimized molecular structures, harmonic vibrational wavenumbers, and corresponding vibrational assignments of 2-, 3and 4-cyanopyridines have been calculated using Gaussian 03 set of quantum chemistry code. Calculations were carried out at Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) level using the standard 6-311++G(d,p)basis set. The geometrical parameters, thermodynamic ...

The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4000-400 cm and 3500-50 cm, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scat...

2-aminothiophenol and 4-methoxybenzaldehyde were cyclized under microwave irridation and solvent free conditions to synthesize 2-(4-methoxyphenyl)benzo[d]thiazole. The molecular structure and vibrational frequencies of the title compound in the ground state have been investigated with ab initio (HF) and density functional theory methods (BLYP, B3LYP, B3PW91 and mPW1PW91) implementing the standa...

The e€ect of the inclusion of the exact exchange into self-interaction corrected generalized gradient approximation density functional theory (GGA-DFT) for the simplest hydrogen abstraction reaction, H + H 2 ® H 3 ® H 2 + H, is presented using a triple-zeta augmented 6-311++G(d,3pd) basis set. The introduction of the self-interaction correction has a considerably larger e€ect on molecular geome...

1.1 Aim of the paper Density functional approximations have been very successful for describing properties of molecules and crystals when these depended on their electronic structure. However, a multitude of approximations exists, the values for the properties produced by them can differ significantly, and some criterion must be used in order to choose a given functional to predict a given prop...

Revision of the homogeneously Fe(CO)5-catalyzed water gas shift reaction in the gas phase has been performed by means of quantum chemical calculations using gradient-corrected density functional theory (B3LYP) and ab initio methods at the CCSD(T) level. The classically assumed reaction path has been scrutinized step by step, and enlarged with novel mechanistic proposals. Our calculations lend a...

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...

By performing accurate ab initio density functional theory (DFT) calculations, we study the role of 4f electrons in stabilizing the magneticfield-induced ferroelectric state of DyFeO3. We confirm that the ferroelectric polarization is driven by an exchange-strictive mechanism, working between adjacent spin-polarized Fe and Dy layers, as suggested by Y Tokunaga (2008 Phys. Rev. Lett. 101 097205)...

The effect of strain on the valence-band structure of (1122) semipolar InGaN grown on GaN substrates is studied. A k·p analysis reveals that anisotropic strain in the c-plane and shear strain are crucial for deciding the ordering of the two topmost valence bands. The shear-strain deformation potential D6 is calculated for GaN and InN using density functional theory with the Heyd-ScuseriaErnzerh...