نتایج جستجو برای: microsolvation
تعداد نتایج: 118 فیلتر نتایج به سال:
The rotationally resolved electronic spectra of the electronic origin of the 7-azaindole-(H(2)O)(1) and of the 7-azaindole-(H(2)O)(2) clusters have been measured in a molecular beam. From the rotational constants the structures in the S(0) and S(1) electronic states were determined as cyclic with the pyrrolo NH and the pyridino N atoms being bridged by one and two water molecules, respectively....
Methods of quantum chemistry have been applied to double-charged complexes involving the transition metals Ni(2+), Cu(2+) and Zn(2+) with the aromatic amino acids (AAA) phenylalanine, tyrosine and tryptophan. The effect of hydration on the relative stability and geometry of the individual species studied has been evaluated within the supermolecule approach. The interaction enthalpies, entropies...
Reactions at the water/solid interface are central to development of sustainable processes, from biomass upgrading photo- and electrocatalysis. To gain atomistic insight into these reactions, modeling approaches have been constantly improved over past decade. Polarisable continuum models considerably description charge separation enabled a proper inclusion surface polarization in electrochemist...
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