1,720,963 research outputs found
Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-beta(2)(2x4) oxidized surface
No full textAb Initio Theoretical Study of Substituted Dicarboxylic Acids Adsorbed on GaAs Surfaces: Correlation between Microscopic Properties and Observed Electrical Behavior
No full textExcitation energy transfer (EET) between molecules in condensed matter: A novel application of the polarizable continuum model (PCM)
No full textWe present a quantum-mechanical theory to study excitation energy transfers between
molecular systems in solution. The model is developed within the time-dependent (TD) densityfunctional
theory and the solvent effects are introduced in terms of the polarizable continuum model
(PCM). Unique characteristic of this model is that both "reaction field" and screening effects are
included in a coherent and self-consistent way. This is obtained by introducing proper solvent-specific
operators in the Kohn-Sham equations and in the corresponding TD scheme. The solvation model
exploits the integral equation formalism (IEF) version of PCM and it defines the solvent operators on a
molecular cavity modeled on the real three-dimensional (3D) structure of the solute systems.
Applications to EET in dimers of ethylene and naphtalene are presented and discussed
Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: An experimental and theoretical study
No full textMolecular and Electronic Properties Transferred to Silicon via Wet-Chemistry Surface Nanofunctionalization: Ethynylferrocene on Si(100)
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Role of the extent of pi-electron conjugation in visible-light assisted molecular anchoring on Si(111) surfaces
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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
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