Browsing by Author "129d1715-d937-41f4-9796-9cb10c4fd7da"
Now showing items 1-17 of 17
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(2012)Here we show that the dynamic simulation of a molecular collision can give insight into new molecular species. In this way, a new stable isomer of C 20 (IV) has been found. It is planar with pentagonal form. This isomer ...
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(Royal Society of Chemistry, 2014)The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
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(2011)In this work, we present a methodology inspired by criteria of "maximum matching" between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the ...
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(2009)The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where ...
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(2016)In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li-10 and Li-8 clusters. The ...
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(2013)By computing the electron-transfer energies for two million simulated double acid-base exchange reactions, we assess the reliability of the global hard-soft acid-base (HSAB) principle. We find that the HSAB principle is ...
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(Springer Verlag, 2014)A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions ...
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(American Chemical Society, 2019)Nitroxide radicals, adhered to gold nanoparticles, have found novel applications such as cancer treatment, neuroprotection after cerebral injury, radiotherapy, and as drug-delivering agents. The details of the nature of ...
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(Springer Verlag, 2018)© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. In this work some possibilities for deriving a local electrophilicity are studied. First, we consider the original definition proposed by Chattaraj, Maiti, and ...
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(Royal Society of Chemistry, 2020)Anion recognition is widely used in several biological fields. Squaramide derived compounds appear as potential structures to recognize anions. Here, the bond mechanisms between the chloride (Cl-), bromide (Br-) and nitrate ...
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(American Chemical Society, 2018-03-18)
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(2013)Weakly bonded Cadmium clusters have, even for small number of atoms, many isomers that are stable structures. Before any attempt to use ab initio calculations on these clusters, a limited set of good possible stable isomers ...
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(2011)Despite recent advances in computing negative electron affinities using density-functional theory, it is an open issue as to whether it is appropriate to use negative electron affinities, instead of zero electron affinity, ...
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(American Chemical Society, 2012)Nonlocal exchange-correlation energy functionals are constructed using the accurate model exchange-correlation hole for the uniform electron gas developed by Gori-Giorgi and Perdew. The exchange-correlation hole is constrained ...
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(2011)The chemical hardness is, after the chemical potential, the most important concept in describing the chemical reactivity of atoms and molecules. Recently, we showed that the Fukui potential at the nucleus of an atom is ...
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(American Institute of Physics Inc., 2019)It has become recently clear that chemical bonding under pressure is still lacking guiding principles for understanding the way electrons reorganize when their volume is constrained. As an example, it has recently been ...
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(Elsevier B.V., 2019)© 2018 Elsevier B.V.The adsorption of ammonia–borane (AB) over the (001) surface of TiC and ZrC, has been studied systematically by means of periodic-boundary density functional calculations using slab models. We present ...
