1,721,031 research outputs found
Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg-C bond
No full textTHEORETICAL-STUDY OF THE ELECTRONIC-STRUCTURE AND OF THE MERCURY-CARBON BONDING OF METHYLMERCURY(II) COMPOUNDS
No full text, DFT DESCRIPTION OF THE MAGNETIC PROPERTIES AND ELECTRON TRANSFER IN DINUCLEAR DI-M-OXO BRIDGED MANGANESE COMPLEXES
No full textOn calculation and modeling magnetic exchange interactions in weakly bonded systems. The case of the ferromagnetic copper(II) m2-azido bridged complexes
No full textThe chimera of 2D- and 1D-graphene magnetization by hydrogenation or fluorination: critically revisiting old schemes and proposing new ones by ab initio methods
No full textGraphene is an ideal candidate material for spintronics due to its layered structure and peculiar electronic structure. However, in its pristine state, the production of magnetic moments is not trivial. A very appealing approach is the chemical modification of pristine graphene. The main obstacle is the control of the geometrical features and the selectivity of functional groups. The lack of a periodic functionalization pattern of the graphene sheet prevents, therefore, the achievement of long-range magnetic order, thus limiting its use in spintronic devices. In such regards, the stability and the magnitude of the instilled magnetic moment depending on the size and shape of in silico designed graphane islands and ribbons embedded in graphene matrix will be computed and analysed. Our findings thus suggest that a novel and magneto-active graphene derivative nanostructure could become achievable more easily than extended graphone or nanoribbons, with a strong potential for future spintronics applications with a variable spin-current density
DFT description of the magnetic properties and electron transfer in dinuclear di-m-oxo bridged manganese complexes
No full textOn calculation and modeling magnetic exchange interactions in weakly bonded systems. The case of the ferromagnetic copper(II) m2-azido bridged complexes
No full text
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
- …
