High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecondÅngström resolutions. Molecular orbital tomography requires both the amplitude and phase of the high harmonics. Yet the measurement of phases requires sophisticated techniques and represents formidable chall...

We modulate the conductance of electrochemically inactive molecules in single-molecule junctions using an electrolytic gate to controllably tune the energy level alignment of the system. Molecular junctions that conduct through their highest occupied molecular orbital show a decrease in conductance when applying a positive electrochemical potential, and those that conduct though their lowest un...

A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He) is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC) approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB) method. Comparison is made am...

The relationship between structure and inhibition activity on carbonic anhydrase I of a set of forty substituted 1,3,4-thiadiazoleand 1,3,4-thiadiazoline-disulfonamides has been investigated by using the Molecular Descriptors Family method. The molecular descriptors family has been generated starting with the information obtained from the compounds structure and the descriptors were calculated....

The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π-π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine-fluorene copolymers that Hubbard interaction strongly splits the singly-occu...

Phototoxicity is of increasing concern since modern lifestyle is often associated with exposure to sunlight. Therefore characterizing the phototoxic potential of a compound early in its development is of utmost interest, especially for compounds likely to undergo sunlight exposure in skin. Traditioanly the phototoxic effect is modeled by using the E HOMO -E LUMO gap (energy difference between t...