Linear dynamic response of simply supported nanobeams subjected to a variable axial force is assessed by Galerkin numerical approach. Constitutive behavior is described by three functional forms of elastic energy densities enclosing nonlocal and strain gradient effects and their combination. Linear stationary dynamics of nanobeams is modulated by an axial force which controls the global stiffne...

A potential energy surface for the system of a hydroperoxy radical and a water molecule is presented. The surface was sampled using constrained density functional theory optimizations performed at the B3LYP level of theory using a 6-311‡‡G(3df,3pd) basis set. The data points were ®tted to an analytical function based on a common 4-point model for water and a 5-point model for the peroxy radical...

The Gibbs energy of reaction of oxidative addition of ammonia to an iridium complex in diethyl ether was calculated by seven density functional methods, in particular B3LYP, PBE, CAMB3LYP, M05, M06, M06-L, and oB97X. The calculated free energies, based on geometry optimization and frequency calculations in both the gas phase and solution, were compared with the experimental result, 1.3 kcal mol...

We present a density-functional theory for binary mixtures of amphiphiles with solvent, placing particular emphasis on the structure and free energy of stable and metastable clusters of amphiphiles in dilute solution. These correspond to micelles ~complexes of amphiphiles with the solvophobic groups clustered in the interior! and vesicles ~spherical complexes with bilayer membranes of amphiphil...