We report the generation and observation of long-lived spin states in deuterated methyl groups by dissolution DNP. These states are based on population imbalances between manifolds of spin states corresponding to irreducible representations of the C3v point group and feature strongly dampened quadrupolar relaxation. Their lifetime depends on the activation energies of methyl group rotation. Wit...

A series of four anhydrous group 13 chloride salts has been studied by (35/37)Cl solid-state NMR spectroscopy and complementary quantum chemical calculations. Due to the large (35/37)Cl quadrupolar interactions in these salts, a high magnetic field (21.1 T) and the variable-offset QCPMG technique was used to obtain full chlorine central transition (m = -1/2 <--> 1/2) NMR spectra. Analyses of th...

Collision detection between hard-sphere representations of molecules can be performed in interactive times on existing graphics hardware. This thesis presents a system that allows a user to interactively move a small drug molecule near a larger receptor molecule and have the system immediately inform the user when a collision between the two molecules has occurred. The system uses a 3-D grid da...

The hydrogen abstraction reaction of the OH radical with CH(3)CHF(2) (HFC152-a) has been studied theoretically over a wide temperature range, 200-3000 K. Two different reactive sites of the molecule, CH(3) and CHF(2) groups have been investigated precisely, and results confirm that CHF(2) position of the molecule is a highly reactive site. In this study, three recently developed hybrid density ...

Magic echo cycles are introduced for performing quadrupolar echo spectroscopy of spin-1 nuclei. An analysis is performed via average Hamiltonian theory showing that the evolution under chemical shift or static field inhomogeneity can be refocused simultaneously with the quadrupolar interaction using these cycles. Due to the higher convergence in the Magnus expansion, with sufficient RF power, m...

Exceptional points, which are topological non-Hermitian degeneracies, show up in the collective mode spectrum of Fermi liquids with high angular momentum interactions. In this paper, we look for signatures these nontrivial singularities by computing AC conductivity dipolar and quadrupolar interactions a narrow slab. We that finite size slab imprints clear structures as well dephasing between el...

in this research, the effect of bubble surface area flux, sb, and particle size on flotation rate constant, k, of pyrite (fes2) particles was studied using bubble-particle interactions. the bubble-particle collision, attachment and detachment efficiencies were calculated under different flow regimes. the k increased with increase in the collision efficiency and decrease in the detachment effici...

We present accurate quantum calculations of state-to-state cross sections for the N + OH → NO + H reaction performed on the ground (3)A'' global adiabatic potential energy surface of Guadagnini et al. [J. Chem. Phys. 102, 774 (1995)]. The OH reagent is initially considered in the rovibrational state ν = 0, j = 0 and wave packet calculations have been performed for selected total angular momentu...