Chemistry at the surfaces of organic crystals

Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA

The electronic polarization energies, P 1⁄4 Pþ þ P , of a perylenetetracarboxylic acid dianhydride (PTCDA) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA transport gap on gold and silver. Both experiments and theory show that P is 500 meV larger in a PTCDA monolayer than in 50 A films. Electronic polarization in syste...

The frontiers of organic chemistry at the Bürgenstock conference.

Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies

Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...

Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies

Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...

eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces

We study a set of environmentally-relevant pollutant molecules adsorbing on a pyrophyllite surface. The set of calculations needed for this study exemplify a short and fairly simple workflow; we make use of the existing eMinerals minigrid, and produce our own very simple self-written workflow management tools to govern the process. We show that in the presence of a robust minigrid it is easy to...