We present density functional theory (DFT) based non-equilibrium Green’s function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on earlier theoretical studies where quantum interference effects have been identified both in qualitative tight-binding (TB) and in DFT descriptions for the same ...

The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. Following an overview of the basic features of deMon2k that make it efficient while retaining accuracy, three QM/MM implementat...

Experimental studies and density functional theory (DFT) computations suggest that oxygen and proton reduction by decamethylferrocene (DMFc) in 1,2-dichloroethane involves protonated DMFc, DMFcH(+), as an active intermediate species, producing hydrogen peroxide and hydrogen in aerobic and anaerobic conditions, respectively.

objective(s): first principles calculations were performed to study four multiple sclerosis drugs namely, ampyra, fingolimod, mitoxantrone and eliprodil in gas and liquid phases using density functional theory (dft). computational chemistry simulations were carried out to compare calculated quantum chemical parameters for ampyra, fingolimod, mitoxantrone and eliprodil. materials and methods: al...

Dimethylammonium magnesium formate, [(CH$_3$)$_2$NH$_2$][Mg(HCOO)$_3$] or DMAMgF, is a model to study high temperature hybrid perovskite-like dielectrics. This compound displays phase transition from para ferroelectric at about 260~K. Using multifrequency electron spin resonance in continuous wave and pulsed modes, we herein present the quantum dynamic of Mn$^{2+}$ ion probe DMAMgF. In paraelec...

By means of density functional theory (DFT) computations, we predict that the suitable strain modulation of honeycomb arsenene results in a unique two-dimensional (2D) topological insulator (TI) with a sizable bulk gap (up to 696 meV), which could be characterized and utilized at room temperature. Without considering any spin-orbit coupling, the band inversion occurs around the Gamma (G) point ...

DFT-M062X quantum chemical computations on the Ala3H(+)·nH2O (n up to 37) complexes have been performed to model for hydration effects on the molecular properties of protonated trialanine. Following simple rules to arrange water molecules around the peptide, geometry optimization allows us to find four minima corresponding to the unfolded extended (β) and polyproline II (PPII) conformations. Th...

Optical properties of cobalt ferrite (CoFe2O4)/barium titanate (BaTiO3) nanoparticles are modeled and simulated utilizing density functional theory (DFT) finite element analysis (FEA) intended for various particle sizes. The absorption maxima electronic excitations is red-shifted from 259.51 nm to 315.27 employing quantum mechanical approach 260 280 using analysis, corresponding enlarging sizes...

The endohedral fullerene Y3 N@C80 exhibits luminescence with reasonable quantum yield and extraordinary long lifetime. By variable-temperature steady-state and time-resolved luminescence spectroscopy, it is demonstrated that above 60 K the Y3 N@C80 exhibits thermally activated delayed fluorescence with maximum emission at 120 K and a negligible prompt fluorescence. Below 60 K, a phosphorescence...