1,721,215 research outputs found
Toniolo (A.-R.). — Revisione critica delle partizioni del Sistema alpino occidentale.
No full textBlanchard Raoul. Toniolo (A.-R.). — Revisione critica delle partizioni del Sistema alpino occidentale. . In: Revue de géographie alpine, tome 13, n°1, 1925. pp. 209-211
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Direct semiclassical simulation of photochemical processes with semiempirical wavefunctions
No full textAbsorption and electroabsorption spectra of [(NH3)5Ru-(4,4'-bipyridine)-Ru(NH3)5]4+ in water by ab initio calculations
No full textThe absorption spectrum in the visible of [(NH3)(5)Ru(4,4 ' -bipyridine)Ru(NH3)(5)](4+) in water has been studied by extensive multireference configuration interaction calculations. Solvent effects were included by the polarizable continuum model. Size and shape of the cavity surrounding the solute molecule were chosen according to a method that we have previously developed for systems in which solute-solvent hydrogen bonds occur. The dependence of the ground state, as well as that of the first singlet and triplet excited states, has been investigated as a function of the torsion between the two pyridine rings of 4,4 ' -bipyridine. The line shape profile of the metal-to-ligand charge transfer (MLCT) band has thus been obtained. The modifications of the band due to a static electric field have then been studied, and the possible role of the triplet MLCT state in determining the observed Stark spectrum has been investigated
Ab initio study of the electronic excited states in 4-(N,N-dimethylamino)benzonitrile with inclusion of solvent effects: the internal charge transfer process
No full textThe lower singlet excited states for (dimethylamino)benzonitrile (DMABN) have been studied as a function of the twisting and wagging motion with inclusion of solvent effects. Theoretical calculations have been performed using a multireference perturbed CI method, and the solvent effects have been described within the polarizable continuum model (PCM). In the methodology we have used, solvent interactions are explicitly included in the CI scheme and in the following perturbative corrections, through proper operators corresponding to electrostatic and repulsion interactions. The results obtained including solvent interactions both on geometries and energies support the twisted intramolecular charge transfer (TICT) model proposed to explain the dual fluorescence phenomenon occurring in DMABN when immersed in polar solvents. Calculated transition energies (absorption and emission) obtained for both the isolated and the solvated system are in agreement with available experimental information
Theoretical study of guanine from gas phase to aqueous solution: role of tautomerism and its implications in absorption and emission spectra
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