Ab Initio Molecular Orbital Calculation of the Ramachandran-Type Potentials of Single Amino Acids

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...

Ab initio molecular orbital theory

Accurate Ab Initio Calculation of Molecular Constants

Molecular constants have been computed for the ground states 2∏ of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configurati...

Ab initio calculation of finite-temperature charmonium potentials

The interquark potential in charmonium states is calculated in both the zero and nonzero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavors are used with temperatures T in the range 0.4Tc ≲ T ≲ 1.7Tc, where Tc is the deconfining temperature. The correlators of point-split operators are analyzed to gain spatial information about the c...

Ab initio Molecular Orbital Calculations of Reduced Partition Function Ratios of Polyboric Acids and Polyborate Anions

Molecular orbital calculations at the HF/6-31G(d) level were carried out for polyboric acids and polyborate anions up to a pentamer to estimate their B-to-B isotopic reduced partition function ratios (RPFRs) and examine the additivity of logarithms of RPFRs. Approximate RPFR-values calculated by the use of the additivity agreed with exact RPFR-values within a margin of 1% error. This error was ...