A lattice-dynamical refinement approach based on periodic ab-initio calculations

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...

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...

Toward uniform nanotubular compounds: synthetic approach and ab initio calculations.

We propose to synthesize a new class of single-walled nanotubular compounds (SWNCs) and investigate the interplay between their structural and electronic properties using ab initio density functional calculations. SWNCs are composed of cyclacenes of variable diameter interconnected by various linker compounds. Cyclacenes map directly onto and can be viewed as the shortest segments of (n,0) zigz...

Ab-initio electron transport calculations of carbon based string structures.

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Because of their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they also form stable ring, helix, grid, and network structures. Analysis of electronic conductance of various inf...