To strengthen the connection between requirements and design during the early stages of architectural design, a designer would like to have notations to help visualize the incremental refinement of an architecture from initially abstract descriptions to increasingly concrete components and interactions, all the while maintaining a clear focus on the relevant requirements at each step. We propos...

We present a cluster-based approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to describe transport are extracted from finite clusters. A similar procedure, restricted to nearest-neighbor interactions in the electrodes, has been presented by Daml...

the interaction of a nitrosyl hydride (hno) molecule with b12n12 nanocage was explored by means of density functional calculations. it was found that hno prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 ev. this adsorption process significantly shifts the homo-lumo gap (eg) of the cage to lower energies, thereby reducing eg of the cage from 6.84 to 2.45 ev. ti...

Conformational properties of N-aryl-1-azacyclooctan-5- ones with a p-methyl, m-methyl, and p-methoxy group as a substituent have been studied by 1H-NMR, 13C-NMR and IR spectroscopies. Transannular interaction of the two functional groups have been examined from the ring inversion barriers and the carbonyl vibrational frequencies with reference to the corresponding data...

The effective interaction energy of a colloidal sphere in a suspension containing small amounts of nonionic polymers and a flat glass surface has been measured and calculated using total internal reflection microscopy and a novel approach within density functional theory, respectively. Quantitative agreement between experiment and theory demonstrates that the resulting repulsive part of the dep...

The adiabatic-connection framework has been widely used to explore the properties of the correlation energy in density-functional theory. The integrand in this formula may be expressed in terms of the electron–electron interactions directly, involving intrinsically two-particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one-particle qua...

Many reasoning problems in logic and constraint satisfaction have been shown to be exponential only in the treewidth of their interaction graph: a graph which captures the structural interactions among variables in a problem. It has long been observed in both logic and constraint satisfaction, however, that problems may be easy even when their treewidth is quite high. To bridge some of the gap ...

The importance of including spin-orbit interactions for the correct description of structures and vibrational frequencies of haloiodomethanes is demonstrated by density functional theory calculations with spin-orbit relativistic effective core potentials (SO-DFT). The vibrational frequencies and the molecular geometries obtained by SO-DFT calculations do not match with the experimental results ...