This paper discusses the fundamental features of the dielectric-dependent screened exchange potential approach for organic molecules and photocell materials. The energy difference (gap) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is a key factor when designing organic photocell materials. The magnitude of this energy gap strongly depe...

The hydrogen-deuterium exchange kinetics of 37 backbone amide residues in RNase T1 have been monitored at 25, 40, 45, and 50 degrees C at pD 5.6 and at 40 and 45 degrees C at pD 6.6. The hydrogen exchange rate constants of the hydrogen-bonded residues varied over eight orders of magnitude at 25 degrees C with 13 residues showing exchange rates consistent with exchange occurring as a result of g...

We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in contrast to approximations based on Kohn-Sham total energy differences. The advantage of our approach is twofold: It provides a physically motivated picture of the ...

We argue that at low-energies, typical of the resonance region , the contribution from direct-channel exotic trajectories replaces the Pomeron exchange, typical of high energies. A dual model realizing this idea is suggested. While at high energies it matches the Regge pole behavior , dominated by a Pomeron exchange, at low energies it produces a smooth, structureless behavior of the total cros...

A thermodynamic approach is presented to assess the extent of anion exchange reactions during the heteroepitaxy (molecular beam epitaxy) of dissimilar anion III–V compound semiconductor structures. It is shown that the extent of anion exchange can be predicted by the change in the Gibbs free energy. Bond strength changes can only be used as a guide in comparing the relative tendency for exchang...

It is shown that a monolithic total–internal–reflection resonator can be used for energy–exchange–free detections of objects without recoils. Related energy–exchange–free detection of ‘welcher Weg’ is discussed and an experiment with an atom interferometer is proposed. The obtained results are in agreement with quantum theory. PACS: 03.65.Bz, 42.25.Hz, 07.60.Ly, 42.50.Vk

Density-functional theory requires ever better exchange-correlation (xc) functionals for the ever more precise description of many-body effects on electronic structure. Universal constraints on the xc energy are important ingredients in the construction of improved functionals. Here we investigate one such universal property of xc functionals: the Lieb-Oxford lower bound on the exchange-correla...

Energy efficiency is a primary concern in Wireless Sensor Networks (WSN). This is due to the fact that WSNs are powered battery, and hence the life of WSNs becomes limited by the battery life. Efforts to replace depleted batteries are not feasible if WSNs are often deployed with thousands of sensor nodes, possibly in inaccessible, hostile, hazardous, or remote territories. Though WSNs are energ...

The density functional definition of exchange and correlation differs from the traditional one. In order to calculate the density functional theory ~DFT!, quantities accurately, molecular Kohn–Sham ~KS! solutions have been obtained from ab initio wave functions for the homonuclear diatomic molecules Li2, N2, F2. These afford the construction of the KS determinant Cs and the calculation of its t...