Browsing by Author "XX676236"
Now showing items 1-20 of 20
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(Elsevier, 2016)We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any ...
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(American Chemical Society, 2013)A system in a spatially degenerate ground state responds in a qualitatively different way to positive and negative point charges. This means that the molecular electrostatic potential is ill-defined for degenerate ...
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(American Chemical Society, 2020)Fukui functions (FFs) are chemical descriptors that are useful to explain the reactivity of systems toward electron transfer. Whereas they have been widely employed for molecules, their application to extended systems is ...
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(INDIAN ACADEMY SCIENCES, 2005-09)Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is ...
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(Wiley, 2020)Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited-state configurations, and contraction of atomic-shells. In this ...
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(Royal Society Chemistry, 2017)The chemical space contains all possible compounds that can be imagined. Its size easily equals the number of fundamental particles in the observable universe. Rational design of compounds aims to find those sectors of the ...
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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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(Springer, 2013)In our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the ...
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(American Physical Society, 2020)Magnonic excitations in the two-dimensional (2D) van der Waals (vdW) ferromagnet chromium triiodide (CrI3) are studied. We find that bulk magnons exhibit a nontrivial topological band structure without the need for ...
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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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(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 ...
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(Springer, 2017)Conceptual DFT and quantum chemical topology provide two different approaches based on the electron density to grasp chemical concepts. We present a model merging both approaches, in order to obtain physical properties ...
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(Wiley, 2020)The bonding and antibonding character of individual molecular orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as dynamical orbital forces. ...
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(American Chemical Society, 2020)An alchemical transformation is any process, physical or fictitious, that connects two points in the chemical space. A particularly important transformation is the vanishing of a proton, whose energy can be linked to the ...
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(Wiley, 2017)The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...
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(Peking University Press, 2018)Quantitative correlation of several theoretical electrophilicity measures over different families of organic compounds are examined relative to the experimental values of Mayr et al. Notably, the ability to predict these ...
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(ACS, 2014)The origin of catalysis and selectivity induced by room temperature ionic liquids in several organic reactions has putatively been associated with the concept of cation ef fect (hydrogen bond donor ability of the ionic ...
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(Springer, 2017)We provide a new proof for Pearson’s hard/ soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in ...
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(2007)We report a theoretical study on a series of CDK2 inhibitors using a set of global reactivity indices defined in terms of the density of states. The statistical analysis was performed on the basis of two groups of 11 and ...
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(Peking University Press, 2018)Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...
