A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials. Then, graphene CuI with defects presented as illustrative applications. For states significant Cu-d character additional local orbitals higher princip...

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...

Electronic state spectroscopy of methyl formate probed by high resolution VUV photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations Journal Article How to cite: Nunes, Y.; Martins, G.; Mason, N. J.; Duflot, D.; Hoffmann, S. V.; Delwiche, J.; Hubin-Franskin , M.J. and Limão-Vieira, P. (2010). Electronic state spectroscopy of methyl formate probed by high resolution VUV pho...

The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality and requires statistical averages over thousands of trajectories. An efficient and accurate treatment of such extensive statistics is achieved in two steps:...

and valence bond method, solvent effects on S N 2 reaction, and Monte Carlo simulations of chemical reaction in solution. Abstract: A mixed molecular orbital and valence bond (MOVB) method is described in combined ab initio QM/MM simulations of the S N 2 reaction of Cl-+ CH 3 Cl _ ClCH 3 + Cl-in water. The method is based on the construction of individual charge-localized, diabatic states using...