We report an implementation of the spin-flip (SF) variant of time-dependent density functional theory (TD-DFT) within the Tamm-Dancoff approximation and non-collinear (NC) formalism for local, generalized gradient approximation, hybrid, and range-separated functionals. The performance of different functionals is evaluated by extensive benchmark calculations of energy gaps in a variety of diradi...

Yttria-stabilized zirconia (YSZ) is a widely recognized ceramic of distinct electrical, mechanical and optical properties. Although YSZ an intrinsically paramagnetic solid, it could potentially transform to magnetic semiconductor by incorporating in its crystalline structure isolated atoms bearing unpaired valence electrons. Based on this hypothesis motivated the latest advances doped with rare...

Here, five bonds to carbon through tri-coordination are theoretically established in the global minimum energy isomers of Al3C3− anion (1a) and Al3C3 neutral (1n) for first time. Various Al3C3−/0 identified using density functional theory at PBE0-D3/def2-TZVP level. Chemical bonding features thoroughly analyzed these two (1a 1n) with different topological quantum chemical tools, such as adaptiv...

We have assessed the accuracy for magnetic properties of a set 51 density functional approximations, including both recently published as well already established functionals. The assessment considers series 27 small molecules and is based on comparing predicted magnetizabilities to literature reference values calculated using coupled cluster theory with full singles doubles perturbative triple...

Thirty two differently substituted siloles 1a-1p and 1,4-disilacyclohexa-2,5-dienes 2a-2p were investigated by quantum chemical calculations using the PBE0 hybrid density functional theory (DFT) method. The substituents included σ-electron donating and withdrawing, as well as π-electron donating and withdrawing groups, and their effects when placed at the Si atom(s) or at the C atoms were exami...

The characteristics of intrinsic electron and hole trapping in crystalline and amorphous Al2O3 have been studied using density functional theory (DFT). Special attention was paid to enforcing the piece-wise linearity of the total energy with respect to electron number through the use of a range separated, hybrid functional PBE0-TC-LRC (Guidon et al 2009 J. Chem. Theory Comput. 5 3010) in order ...

In order to gain insight into the nature of chemical bonding of sulfur atoms on coinage metal surfaces, we compare the adsorption energy and structural parameters for sulfur at four-fold hollow (4fh) sites on (100) facets and at three-fold hollow (3fh) sites on (111) facets of Cu nanoclusters. Consistent results are obtained from localized atomic orbital and plane-wave based density functional ...

Um estudo de DFT em derivados 5-NI foi realizado em diferentes níveis de teoria, a fim procurar a melhor metodologia para calcular constantes de acoplamento hiperfinas (hfccs), distribuições da densidade da rotação e propriedades eletrônicas, sabendo-se que é difícil obter boa concordância entre os valores de hfccs calculados e experimentais para compostos radicais centrados no nitrogênio. Os h...

The oxygen-atom transfer reaction catalyzed by the mononuclear molybdenum enzyme dimethyl sulfoxide reductase (DMSOR) has attracted considerable attention through both experimental and theoretical studies. We show here that this reaction is more sensitive to details of quantum mechanical calculations than what has previously been appreciated. Basis sets of at least triple-ζ quality are needed t...

Absorption and fluorescence spectra in acetonitrile for a series of substituted aryl hydrazones of N-hexyl-1,8-naphthalimide are studied with the aim of potential application of the compounds for enzyme activity localization. The influence of the substituents on the spectral characteristics has been evaluated. The absorption and fluorescence energies of substituted aryl-1,8-naphthalimide hydraz...