Anharmonic vibrational calculations for the benzoic acid monomer and dimer in the mid-IR regime (500...1800 cm-1) are reported. Harmonic frequencies and intensities are obtained at the DFT/B3LYP level of theory employing D95(d,p) and cc-pVTZ basis sets. Anharmonic corre...

We discuss how protein structure prediction schemes may be refined via a cumulant expansion approach using optimization criteria motivated by energy landscape ideas. The approach is advantageously combined with a free energy profile analysis based on multiple histogram ...

An ideally (1x1)-CH(3)(methyl)-terminated Si(111) surface was composed by Grignard reaction of photochlorinated Si(111) and the surface structure was for the first time confirmed by Auger electron spectroscopy, low energy electron diffraction, high-resolution electron e...

Four semiclassical (WKB) theories have been used to calculate the large angle elastic scattering for a strongly absorptive complex optical potential modeled on Li+HBr. Two theories—the partial wave and l‐window formalisms—use first‐order single turning point WKB phase s...

The shear viscosity expressions for a polydisperse hard‐sphere fluid in both the dilute and dense fluid regions have been obtained as the solution of a set of linear integral equations in the Enskog transport theory. In the monodisperse limit we recover the known Enskog...

The pi‐electron Hamiltonian Hπ of trans‐butadiene is calculated using the effective Hamiltonian quasidegenerate many‐body perturbation theory formalism to include ‘‘correlation’’ contributions. When four tight, valencelike orbitals are employed, the calculated Hπ reprod...

A general theory is presented for the long‐range behavior of the pair‐correlation function in a multi‐component mixture, based on the thermodynamics of inhomogeneous systems. A set of nonlinear, coupled differential equations are obtained for the correlation function, a...

The master equation formulation for a thermal unimolecular reaction is extended to a global form. Deviations from strict Lindemann behavior are discussed.(AIP).