The structural and electronic properties of interfacial water and adsorbed CO on platinum and platinum/ruthenium alloy have been studied via density-functional theory calculations to gain insight into the water adsorbate interaction under electrochemical conditions.
In this work, we used the periodical density functional theory (DFT) calculations to gain an atomistic insight into the facet-dependent reaction selectivity of the ethylene epoxidation on Ag catalysts.
"The human race is constantly recording data and transforming elements of our physical surroundings into abstracted and non-physical calculations in order to gain an understanding of the world," Dorf told me.
DFT/TDDFT calculations were performed to gain insight into the structure and electronic properties of the pyrene sensitizers.
Crystal morphology modelling and geometric lattice matching calculations were employed to gain insight into the intermolecular interactions that may influence the mechanical properties of theophylline and mannitol.
The results of density functional calculations were used to gain some further insights into the structure and bonding situation of the fleeting intermediates of the electrochemical processes, radical cation [ 2].+, and radical anion [ 2].−.
The regional intrigue involved in arranging a ceasefire is also about the calculation of who stands to gain, and to lose, when the music stops.
By conventional calculations, Labour has most to gain and the Tories most to lose from a Lib Dem surge, as there are many more Lib-Con marginals than Lib-Lab contests.
And an excuse might yet be found for further delay, beyond the end of parliament's term in December 2011.Behind the sparring over election dates are calculations over who stands to gain.
Theoretical calculations are also underway to gain an insight into the mechanism of rod formation.
