Browsing by Author "201-0491246"
Now showing items 41-60 of 89
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(American Chemical Society, 2014)A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...
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(ACS, 2013)A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...
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(Elsevier, 2016)The purpose of this study is to show that H-2 is easily dissociated on lithium edge decorated carbon systems to form strong C-H and Li-H bonds. This mechanism has not been considered in previous studies where these kinds ...
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(Elsevier, 2015)An experimental study of the solubility and of the thermodynamic properties of solvation, between temperatures (303 and 343) K and at pressures close to atmospheric, of 2-methylpropane (isobutane) in several ionic liquids ...
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(Academic Press, 2015)©2015 Elsevier Ltd. All rights reserved. An experimental study of the solubility and of the thermodynamic properties of solvation, between temperatures (303 and 343) K and at pressures close to atmospheric, of 2methylpropane ...
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(Amer Chemical Soc, 2015)We herein report on the effect that water molecules, present as impurities, in the vicinity of an ionic liquid model structure, may induce on the Lewis acidity/basicity patterns normally observed in these materials. Depending ...
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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 Chemistry, 2017)Asymmetric macrocyclic complexes of the type [M2LCl2]center dot xH(2)O have been obtained and intercalated using the potassium precursor phase K0.4Mn0.8PS3 center dot H2O (M: Zn-II or Cu-II; LH2: macrocyclic ligand derived ...
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Mechanism of fluorophore quenching in a pre-fluorescent nitroxide probe: A theoretical illustration (Elsevier, 2014)The mechanism of fluorophore quenching in QT, a pre-fluorescent quinoline-TEMPO probe, is illustrated with the aid of a molecular-orbital analysis, offering a pictorial view of the process that takes place in the excited ...
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(ELSEVIER, 2004-07-26)This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of Cu-silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, ...
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(American Physical Society, 2004)Genetic algorithms (GA) were used to investigate the stable isomers of silicon clusters. In order to find the cluster structures, a semiempirical energy function was used by the GA that were further optimized using ...
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(2006)This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium-size silicon clusters. This is the third report in which a GA coupled with the MSINDO semiempirical molecular ...
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(2007)Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
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(ELSEVIER, 2006-03-20)In this work, the nuclear reactivity indices of density functional theory have been generalized to the spin polarized case and their relationship to electron spin polarized indices has been established. in particular, the ...
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(ELSEVIER, 2006-08-31)A recently introduced empirical nucleophilicity index for a series of n- and pi-nucleophiles was evaluated. The index is based on the frontier molecular orbital information of the nucleophile and its electrophilic partner. ...
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(2006)A recently introduced empirical nucleophilicity index for a series of n- and π-nucleophiles was evaluated. The index is based on the frontier molecular orbital information of the nucleophile and its electrophilic partner. ...
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(Taylor and Francis, 2016)In this work, the Lieb-Thirring kinetic energy bound is numerically examined for a variety of systems: the hydrogen-like atoms, neutral atoms, isoelectronic series of atomic ions, the Hooke's atom and some small molecules. ...
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(Elsevier B.V., 2011)Non-relativistic DFT (PW91, PBE, PB86) geometry optimizations followed by relativistic ZORA single point energy calculations on the neutral hexafluoride complexes of the series of actinides U, Np, Pu, Am, Cm, Bk, Cf, Es, ...
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(Elsevier, 2011-04-29)Non-relativistic DFT (PW91, PBE, PB86) geometry optimizations followed by relativistic ZORA single point energy calculations on the neutral hexafluoride complexes of the series of actinides U, Np, Pu, Am, Cm, Bk, Cf, Es, ...
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(Springer, 2013)Using an exponential model for the variation in energy with respect to the number of electrons it is shown that, within the model, the hardness, softness, electrophilicity and other global parameters connected to higher ...
