Full DFT based quantum mechanical studies reveal that zero dimensional porous structures, especially the newly proposed phosphorus incorporated organic cages, can be excellent catalysts for the dehydrogenation of ammonia borane.

The oxy-myoglobin (Mb-O2) structure was probed by QM/MM (hybrid quantum mechanical/ molecular mechanical) calculations using DFT/MM to elucidate the effect of the heme propionates and the protein matrix on the chemistry of heme Fe-O2 moiety. On this line, we have probed the role of His97 in various protonation states of the heme propionate-6.

First-principles quantum-mechanical electronic structure calculations based on the density-functional theory (DFT) is an important ingredient of material sciences. The system sizes handled in usual DFT calculations are limited within a thousand of atoms due to the computational complexity of fully quantummechanical approaches. Real-space DFT (RSDFT) code, which has been developed in our group, ...

the quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium green’s function method combined with density functional theory. the computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3v as bias voltage.  the considered systems were composed from one-layer graphene sheets differing w...

The polar headgroup of dipalmitoylphosphatidylcholine (DPPC) molecule both in gas phase and aqueous solution is investigated by the hybrid quantum mechanical/molecular mechanical (QM/MM) method, in which the polar head of DPPC molecule and the bound water molecules are treated with density functional theory (DFT), while the apolar hydrocarbon chain of DPPC molecule is treated with MM method. It...

in the present study we focused on the electronic and structural properties of na and mg adsorption on the surface of the (6, 6) armchair sicnts. the adsorption energy (eads), band gap energy (eg), partial density of state (pdos), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (s), work function values (φ) and work function change (δφ) are calculated by...

2,5-Di(hetero)arylfurans are readily accessible in a pseudo five-component reaction via a Sonogashira-Glaser coupling sequence followed by a superbase-mediated (KOH/DMSO) cyclization in a consecutive one-pot fashion. Besides the straightforward synthesis of natural products and biologically active molecules all representatives are particularly interesting due to their bright blue luminescence w...

We establish a link between contextuality of quantum mechanics and quantum-mechanical computation. Specifically, we show that no deterministic measurement-based quantum computation evaluating a non-linear function can be described by a non-contextual hidden-variable model. We give examples for such computations derived from quantum codes with suitable transversality properties, and from a count...

the ir and nmr spectra were coupled with quantum chemical calculations in dft approach usingthe hybrid b3lyp exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

Density functional theory (DFT) was combined with solution of the Poisson equation for continuum dielectric media to compute accurate redox potentials for several mononuclear transition metal complexes (TMCs) involving iron, manganese, and nickel. Progress was achieved by altering the B3LYP DFT functional (B4(XQ3)LYP-approach) and supplementing it with an empirical correction term G(X) having t...