A unique experimental system with collisionless electrons has been developed to investigate waveparticle interaction and/or particle acceleration in turbulence. In the system, electrons are injected from a tip of electron source along a magnetic field in a region between two electrostatic potentials. Some of the electrons trapped in the potentials are accelerated and other electrons are deceler...

MOTIVATION Electrostatic calculations are an important tool for deciphering many functional mechanisms in proteins. Generalized Born (GB) models offer a fast and convenient computational approximation over other implicit solvent-based electrostatic models. Here we present a novel GB-based web server, using the program Bluues, to calculate numerous electrostatic features including pKa-values and...

Atomic partial charges for use in traditional force fields for biomolecular simulation are often fit to the electrostatic potentials of small molecules and, hence, neglect large-scale electronic polarization. On the other hand, recent advances in atoms-in-molecule charge derivation schemes show promise for use in flexible force fields but are limited in size by the underlying quantum mechanical...

A coarse-grained model, with three sets of effective pair potentials for 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) ionic liquid, is introduced and used to study the structural and dynamical properties over extended length and time scales. Three sets of effective pair potentials between coarse-grained beads are obtained using the Newton Inversion and the Iterative Boltzmann I...

The hydrodeoxygenation of methyl-substituted phenols was carried out in a flow microreactor at 300 degrees C and 2.85 MPa hydrogen pressure over a sulfided CoMo/Al(2)O(3) catalyst. The primary reaction products were methyl-substituted benzene, cyclohexene, cyclohexane, and H(2)O. Analysis of the results suggests that two independent reaction paths are operative, one leading to aromatics and the...