Advances in parallel supercomputing now make possible molecular-based engineering and science calculations that will soon revolutionize many technologies, such as those involving polymers and and those involving aqueous electrolytes. We have developed a suite of message-passing codes for classical molecular simulation of such complex fluids and amorphous materials and have completed a number of...

Calculations are carried out to determine elastic-scattering cross sections and resonance energies for low-energy electron impact on uracil and on each of the DNA bases (thymine, cytosine, adenine, and guanine), for isolated molecules in their equilibrium geometry. Our calculations are compared with the available theory and experiment. We also attempt to correlate this information with experime...

Equilibrium calculations were used to optimize conditions for the chemical vapor deposition (CVD) of zirconia. The results showed zirconia formation would occur at high oxygen to zirconium atomic ratios (N4), low hydrogen to carbon ratios (b10), low pressures (b105 Pa) and high temperatures (N800 °C). Using these calculations as a guide, single-phase monoclinic zirconia coatings were deposited ...

A computer code has been developed to follow the processes of electronpositron pair production, annihilation, bremsstrahlung and Comptonization in a slab of mildly relativistic thermal plasma. The resulting equilibrium solutions are compared with the semi-analytic calculations of Svensson[1] .

In NHC pincer complexes incorporating a hemilabile donor site, there exists an equilibrium between the true pincer form and a pseudopincer coordination isomer. The influence of the NHC moieties on this isomerism has been studied by DFT calculations.

We use equations similar to the heat conduction equation to calulate heat transfer, radiation transfer and hydrostatical equilibrium in our stellar evolution programs. We tried various numerical schemes and found that the most convenient scheme for complicated calculations (nonlinear, multidimensional calculations) is a symmetrical semi-implicit (SSI) scheme. The (SSI) scheme is easy to code, v...

We have performed HNC calculations for dense beryllium plasma as studied experimentally using x-ray Thomson scattering, recently. We treated non-equilibrium situations with different electron and ion temperatures which are relevant in pump-probe experiments on ultra-short time scales. To consider quantum effects adequately, we used effective pair potentials to describe the interactions. Results...

A review of selected literature data related to intramolecular hydrogen bonding in ortho-hydroxyaryl Schiff bases, ortho-hydroxyaryl ketones, ortho-hydroxyaryl amides, proton sponges and ortho-hydroxyaryl Mannich bases is presented. The paper reports on the application of experimental spectroscopic measurements (IR and NMR) and quantum-mechanical calculations for investigations of the proton tr...

A brief survey is given on the current status of evaluating thermal production of photons from a strongly interacting medium. Emphasis is put on recent progress in assessing equilibrium emission rates in both hadronic and quark-gluon matter. We also give an update on the status of comparing theoretical calculations with experimental data from heavy-ion collisions at the SPS, as well as prospect...

Gas clouds under the influence of gravitation in thermodynamic equilibrium cannot be isothermal due to the Dufour effect, the energy flux induced by density gradients. In galaxy clusters this effect may be responsible for most of the ”cooling flows” instead of radiative cooling of the gas. Observations from XMM-Newton and Chandra satellites agree well with model calculations, assuming equilibri...