Topological Semimetals Studied by Ab Initio Calculations

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

Oxygen incorporation in Ti2AlC thin films studied by electron energy loss spectroscopy and ab initio calculations

Amino acids interacting with defected carbon nanotubes: ab initio calculations

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations

Trends in the chemical reactivity of transition-metal surfaces have been studied at the example of the dissociative adsorption of hydrogen on the ~100! surfaces of Rh, Pd, and Ag. Detailed calculations of the six-dimensional potential-energy surfaces have been performed using density-functional theory. The adsorption dynamics has been investigated by solving the time-independent Schrödinger equ...