All-electron first-principles total energy electronic structure calculations were carried out for single chains of four nucleotide base stacks (composed of adenine, thymine, guanine, and cytosine, respectively) in the DNA B conformation (3.36 Angstrom . . .

Band gaps and band alignments for AlN, GaN, InN, and InGaN alloys are investigated using density functional theory with the with the Heyd-Scuseria-Ernzerhof {HSE06 [ J. Heyd , G. E. Scuseria , and M. Ernzerhof , J. Chem. Phys. 134 , 8207 ( 2003 ) 10.1 . . .

We explore the escape rate of a dimer crossing a potential barrier using both analytical and numerical approaches. We find that for small coupling strength k, the barrier hopping can be well approximated by a two step reaction scheme where one monomer . . .

A new and analytical thermodynamic model for simple fluids with an intermolecular pair potential consisting of a hard-sphere core and an attractive Yukawa tail is presented. The model yields simple analytic expressions for all thermodynamic properties . . .

In this article, an all-electron first-principles total energy calculation with Gaussian-type functions for the wave functions, for the exchange correlation potential, and for the charge density has been applied for single chains of polyparaphenylene . . .

Bimolecular collisions between perdeuterated 2,2,6,6-tetramethyl-4-oxopiperidine-l-oxyl molecules in three alkanes have been studied by measuring the electron paramagnetic resonance (EPR) spectral changes induced by spin exchange. We define an "encoun . . .

A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed. The relaxation of atoms in the perpendicular direction within a given range is allowed. Additional techniques includi . . .

The geometrical structures of the crystalline polyethylene under several different external pressures up to 10 GPa are optimized by a pseudopotential plane wave density functional method. Both local density (LDA) and generalized gradient (GGA) approxi . . .