Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes

Ab initio Study of PT-Odd Interactions in Thallium Fluoride

Ab initio Dirac-Fock calculations of PT-odd interactions in TlF are reported which employ large sets of kinetically balanced Gaussian basis functions. Revised estimates are reported of bounds on the value of the electric dipole moment of the proton, dp , the tensor-pseudotensor coupling constant, CT , and the Schiff moment of the Tl nucleus, Q, based on analysis of existing experimental data. [...

Superconductivity in doped cubic silicon: an ab initio study

Ab Initio Study of Vinblastine-Tubulin Anticancer Complex

Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex ...

Enhanced amorphous stability of carbon-doped Ge2Sb2Te5: Ab Initio investigation

The effects of carbon doping on structural and electronic properties of amorphous Ge2Sb2Te5 are studied by using ab initio molecular dynamics simulations. In comparison with Si, N, and O dopants, C dopants are found to fundamentally alter the local order of amorphous network by increasing the population of tetrahedral Ge atoms significantly. In addition, the density of ABAB-type squared rings i...

Metal doped carbon nanotube interacting with vitamin C: ab initio study

Carbon nanotubes – characterized for the first time in 1991 by Iijima [1] – have attracted much attention in terms of both fundamental science and technology because of their unique electrical, mechanical, and chemical proprieties [2]. Since the use of these nanoscale systems, pristine or functionalized, can collaborate to the development of new materials, where in interactions with biological ...