We investigate the relationship between dielectric response and charge transport in molecule-based materials operating in the quantum coherent regime. We find that quantum interference affects these observables differently, for instance, allowing current passing through certain materials to be reduced by orders of magnitude without affecting dielectric behavior (or band gap). As an example, we ...

We use scanning tunneling microscope break-junction (STM-BJ) measurements to study the low-bias conductance and high-bias current-voltage (IV) characteristics of a series of asymmetric para-meta connected diphenyl-oligoenes. From tight-binding calculations, we determine that the quantum interference features inherent in our molecular design result in a 'through-bond' coupling on the para-side, ...

Theory and experiment examining electron transfer through molecules bound to electrodes are increasingly focused on quantities that are conceptually far removed from current chemical understanding. This presents challenges both for the design of interesting molecules for these devices and for the interpretation of experimental data by traditional chemical mechanisms. Here, the concept of electr...

Molecular dynamics (MD) is a field of study in computational chemistry concerned with describing and simulating the motion of atoms and molecules in time. Such simulations give information about time-dependent physical and chemical processes as well as provide statistical information such as diffusion coefficients, heat capacities, or time-correlation functions for a chemical system of interest...

Transition state theory (TST) has provided the qualitative picture of chemical reaction rates for over sixty years. Recent theoretical developments, however, have made it possible to calculate rate constants fully quantum mechanically and efficiently, at least for small molecular systems ; vestiges of TST can be seen both in the resulting Ñux correlation functions and in the algorithmic structu...

By extension of the argument of Kosambi (1944), a family of mapping functions can be derived, which has a parameter regulating the intensity of interference. Different values of this parameter yield the Haldane (1919) and Kosambi mapping functions as special cases. The parameter is the coincidence coefficient for nearby small intervals. The family includes mapping functions for negative interfe...

Bursaphelenchus xylophilus, the causal agent of pine wilt disease, causes huge economic losses in pine forests. The high expression of cytochrome P450 genes in B. xylophilus during infection in P. thunbergii indicated that these genes had a certain relationship with the pathogenic process of B. xylophilus. Thus, we attempted to identify the molecular characterization and functions of cytochrome...