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A minimalist MD model which was employed for simulating the formation of multiply protonated gas-phase proteins from highly charged solvent droplets provides insight into the mechanism underlying the relationship between solution-phase conformation and electrospray ionization charge state distribution.

The pattern of ionization energies of the lanthanide elements is analyzed. It is believed that knowledge of ionization energies is needed for understanding the chemistry of the elements. The effects of pairing, exchange, and orbital interactions on ionization energies of the lanthanides are also assessed.

Energy minimization is used for determining the regulation of the graphene morphology by nanowires patterned in parallel on a substrate surface. Results have provided guidelines in nanostructural design to obtain graphene morphology via regulation with a resolution approaching the atomic feature size of graphene.

First-principles calculations on gold-pentacene-gold and several gold-circumacene-gold nanojunctions indicated that the observed low-bias conductance is attributed to the onset of a HOMO-derived resonance. The observed [pi]-stacked arrangements of large circumacenes could be used as potential candidates to build useful nanodevices for molecular electronics made out of nanographene-based materials.

The synthesis and full characterization of the dithienosilole- and dibenzosilole-based homopolymers is reported. The data obtained from theoretical and optical characterization revealed high degrees of [pi]-delocalization in the silole-based polymers with increased ionization potentials and electron affinities vs the carbon counterparts.

The required energy to remove one mole electron from one mole of gaseous atoms under 1 atmosphere pressure (atm) and 298 kelvin (K), is called the first ionization energy. The general trend in ionization energies across third period d-block metals is increasing, due to the increase in nuclear charge. The reasons behind this upward trend in ionization energies from Scandium to Zinc are explained.

The effects of ionization in the energy equation of a laser induced plasma and in the jump conditions across the external shock wave are analyzed for laser ablation plume formation. Larger and higher temperature plasmas are formed at hundreds of nanoseconds after the laser pulse, when most laser energy converted to the vapor plume is in the form of ionization.

Kinetics of two-stage electron-transfer (ET) reactions in aprotic solvent and ionization potential (IP) was studied using 355nm laser flash photolysis. Transient species with higher electron affinity than unknown are created by laser flash photolysis and are reduced by the ET from the unknown molecule and ET, in turn, reduces the unknown, from the species with known oxidation potential.