Modern Ab-Initio Calculations on Modified Tomas-Fermi-Dirac Theory

Fully Relativistic ab initio Dirac-Coulomb Calculations

For accurate calculations of the electronic structures of the heaviest elements and their compounds, where relativistic effects are of paramount importance, the usage of fully relativistic quantum chemical methods within 4component approximation is highly desirable. Such a usage encountered until recently difficulties for many electron systems with respect to the treatment of the electron corre...

Ab Initio Calculations on Some C3SiH4 Isomers

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...

Prediction of Adsorption of Element 113 on Inert Surfaces from ab initio Dirac-Coulomb Atomic Calculations

Element 113 has an isotope (A=284) with t1/2 =0.48 58 . 0 17 . 0 + − s, which makes it suitable for chemical studies. The element is expected to be volatile. Its adsorption behaviour is to be investigated by gas-phase chromatography experiments using silicon detectors of the chromatography column covered with gold layers. Feasibility experiments are under way, studying the adsorption behaviour ...

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...