Results of Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are compared to those of high-level quantum chemistry calculations. While the PBE functional, which is commonly used in calculations of condensed matter, is known to predict on average too high atomization energy (overbinding of the molecules), the applic...

Energy poverty at the household level is a serious hindrance to economic and social development, especially in off-grid, remote villages in the developing world. Some initiatives have sought to provide these households with resources such as renewable generation units and electric batteries to enable access to electricity. At present, these resources are operated in isolation, fulfilling indivi...

We demonstrate energy exchange between two filament-forming femtosecond laser beams in liquid methanol. Our results are consistent with those of previous works documenting coupling between filaments in air; in addition, we identify an unreported phenomenon in which the direction of energy exchange oscillates at increments in the relative pulse delay equal to an optical period (2.6 fs). Energy t...

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