From a hopping rate equation for disordered materials we derive a macroscopic drift{di usion equation. For this purposes two space{time scales are simultaneously considered. The microscopic dynamics is characterized by the distribution of localized states and the hopping rate. On the macroscopic space scale both the hopping rate and the disordered material are allowed to be inhomogeneous.

In chemoinformatics, searching for compounds which are structurally diverse and share a biological activity is called scaffold hopping. Scaffold hopping is important since it can be used to obtain alternative structures when the compound under development has unexpected side-effects. Pharmaceutical companies use scaffold hopping when they wish to circumvent prior patents for targets of interest...

We study the electronic transport in a one-dimensional disordered chair with bath site-diagonal and off-diagonal (hopping) disorder, the latter being perfectly correlated ta the diagonal disorder at the nearest neighbor sites in a linear fashion. Since we allow the hopping m the perfect leads ta be dilferent from the average hopping in the sample, the

Kinematic and kinetic methods (sacral marker, reconstructed pelvis, segmental analysis, and force platform methods) have been used to calculate the vertical excursion of the center of mass (COM) during movement. In this study we compared the measurement of vertical COM displacement yielded by different methods during able-bodied subjects' hopping at different frequencies (varying between 1.2 an...

Associative memory Hamiltonian structure prediction potentials are not overly rugged, thereby suggesting their landscapes are like those of actual proteins. In the present contribution we show how basin-hopping global optimization can identify low-lying minima for the corresponding mildly frustrated energy landscapes. For small systems the basin-hopping algorithm succeeds in locating both lower...

Surface hopping studies on supramolecular and nanoscale systems suffer severely from the trivial crossing problem, arising due to high density of adiabatic potential energy surfaces. We present a straightforward solution to the problem by introducing a self-consistency test to the well-known fewest switches surface hopping (FSSH) procedure. If the test is failed, the hopping probabilities are c...

Atomic motion and electronic structures of Pd–Ni–Cu–P bulk metallic glasses were investigated using P nuclear magnetic resonance. The hopping rate of P atoms was determined by the stimulated echo technique. Significant hopping was observed in all alloys well below the glass transition temperature. Increasing the Cu content to above 25 at. % increases P hopping significantly, consistent with the...