objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

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.

we have performed density functional theory (dft) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (sints). to this aim, the structures of pristine and defective(5,5) sints have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

objective(s): vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. structural study and finding the active site of vinblastine are the targets of this research.   materials and methods: vinblastine was optimized in vacuum and then in different solvents by density functional theory (dft) method. nuclear magnetic resonance (nmr) ...

in this study, we present the work on the physicochemical interaction between the anti-cancer alkaloidberberine (brb) and dna with the purpose of designing drugs that interact more with dna. molecularmodeling on the complex formed between berberine and dna presented that this complex was undeniablyfully able of participating in the formation of a stable intercalation site. besides, the molecula...

in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...