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In this work, we report molecular dynamics simulations of the bulk liquid phase of geminal di-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquids. We characterize a few interesting features of the local structure in the liquid phase, and we make a comparison both with gas phase structures and with the monoimidazolic counterparts. We analyze in(More)
The combination of amino acids in their deprotonated and thus anionic form with a choline cation gives origin to a new and potentially important class of organic ionic compounds. A series of such neutral ion pairs has been investigated by first principle methods. The results reveal intriguing structural motives as well as regular patterns in the charge(More)
Aureobasidium pullulans (de Bary) Arnaud (Ach 1-1) was grown in a glucose fed-batch fermentor to 106 g dry wt l−1 in 48 h. The cells were dried in a fluidized bed dryer with a final viability of 62%. After 7 months at 4°C, the viability was 28% of the initial value (= 2.3 × 1010 c.f.u. g−1 dry matter). A protection level of 89% was achieved with the biomass(More)
Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion(More)
Variational and diffusion Monte Carlo (VMC and DMC) calculations are presented for anionic electrolytes solvated in (4)He. The electrolytes have the general structure X(-)(He)(N), with X=F, Cl, Br and I, and N varying up to 40 (41 for I(-)). The overall interaction potential is obtained from accurate ab initio data for the two-body components and then using(More)
Ab initio computed interaction forces are employed to describe the microsolvation of the A+2(2Sigma) (A=Li, Na, K) molecular ion in 4He clusters of small variable size. The minimum energy structures are obtained by performing energy minimization based on a genetic algorithm approach. The symmetry features of the collocation of solvent adatoms around the(More)
Photochemical interconversion of the two diastereoisomers cis- and trans-thianthrene dioxide (1) can be considered an example of photodynamic combinatorial chemistry (PDCC) in which the interconversion among diastereomeric equilibrating species is brought about by electromagnetic irradiation. Photoequilibrium can be shifted by irradiation at different(More)
The redox activity of cysteine sulfur allows numerous post-translational protein modifications involved in the oxidative regulation of metabolism, in metal binding, and in signal transduction. A combined approach based on infrared multiple photon dissociation spectroscopy at the Centre Laser Infrarouge d'Orsay (CLIO) free electron laser facility,(More)
Calculations have been carried out for the vibrational quenching of excited H(2) molecules which collide with Li(+) ions at ultralow energies. The dynamics has been treated exactly using the well-known quantum coupled-channel expansions over different initial vibrational levels. The overall interaction potential has been obtained from the calculations(More)
We present a new three-dimensional potential energy surface (PES) for the electronic ground state of the LiH + H <==> Li + H2 reaction and further analyze specific aspects of the lower four excited electronic states. Our reactive PESs are calculated using a CASSCF method followed by an MRCI treatment of the correlation energy. The ground-state(More)