Adsorption of NH3 and H2O molecules on pristine and B–doped Al12N12 nano–cage was investigated using density functional theory, by means of B3LYP and X3LYP functionals. Both NH3 and H2O molecules were found to bind to an Al atom of Al12N12 via chemisorption, releasing energies ranging from –1.48 to –1.53 and –1.16 to –1.22 eV, respectively. The binding energies of X3LYP functional are somewhat ...

The first systematic study of the CrðH2OÞ n ðnZ1K4Þ series of clusters is herein presented at the level of the unrestricted DFT B3LYP level in conjunction with electron core potential basis sets. The present structures are relevant for laser-induced and laser-ablation syntheses of chromium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calcul...

We present the optical properties of fully (C42F28, PF-RUB) and half-fluorinated (C42F14H14; F14-RUB) rubrene, both in thin films and as monomers in solution and compare them to hydrogenated rubrene (C42H28, RUB). All three compounds show similar optical absorption bands and photoluminescence line shapes. The results are interpreted with density functional calculations of the orbital energies a...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of zn2+ ion adsorbed on the available sites of a silicate mel-type adsorbent. b3lyp and mp2 were used in combination with the 6-31g*, 6-31+g*, lanl2dz, 6-311+g*, and def2-tzvp basis sets. the zinc cation was found to preferentially occupy the 6mr sites followed b...

This study presents a numerical assessment of total energy related physical quantities estimated using the orbital-specific (OS) global and range-separated hybrid functionals, designed to satisfy the linearity condition for orbital energies (LCOE). The numerical assessment demonstrates that accurate evaluation of the reaction energies, reaction barrier, and dissociation curve can be achieved vi...

A highly efficient new algorithm for time-dependent density-functional theory (TDDFT) calculations is presented. In this algorithm, a dual-level approach to speed up DFT calculations (Nakajima and Hirao, J Chem Phys 2006, 124, 184108) is combined with a state-specific (SS) algorithm for TDDFT (Chiba et al., Chem Phys Lett 2006, 420, 391). The dual-level SS-TDDFT algorithm was applied to excitat...