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Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
In the first paper of this series, the authors derived an expression for the interaction energy
between two reagents in terms of the chemical reactivity indicators that can be derived from …
between two reagents in terms of the chemical reactivity indicators that can be derived from …
On the prediction of lattice energy with the fukui potential: some supports on hardness maximization in inorganic solids
Using perturbation theory within the framework of conceptual density functional theory, we
derive a lower bound for the lattice energy of the ionic solids. The main element of the lower …
derive a lower bound for the lattice energy of the ionic solids. The main element of the lower …
Charge Transfer Is Promoted by Electronic Heat Exchange in Atoms and Molecules
This work compiles almost a decade of theoretical progress in temperature-dependent
chemical reactivity theory to introduce the first finite-temperature charge transfer model …
chemical reactivity theory to introduce the first finite-temperature charge transfer model …
Electronegativities of Pauling and Mulliken in density functional theory
Electronegativity is a fundamental concept in chemistry that allows one to infer important
aspects about the interactions between chemical species. In the present work we make use …
aspects about the interactions between chemical species. In the present work we make use …
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
We present benchmark values for the electronic chemical potential and chemical hardness
from reference data for ionization potentials and electron affinities. In cases where the …
from reference data for ionization potentials and electron affinities. In cases where the …
Molecular interactions from the density functional theory for chemical reactivity: The interaction energy between two-reagents
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to
react. However, a reaction will only occur when the reagent encounters a suitable reaction …
react. However, a reaction will only occur when the reagent encounters a suitable reaction …
Kick–Fukui: a Fukui function-guided method for molecular structure prediction
Here, we introduce a hybrid method, named Kick–Fukui, to explore the potential energy
surface (PES) of clusters and molecules using the Coulombic integral between the Fukui …
surface (PES) of clusters and molecules using the Coulombic integral between the Fukui …
Computing the Fukui function in solid-state chemistry: application to alkaline earth oxides bulk and surfaces
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 …
systems toward electron transfer. Whereas they have been widely employed for molecules …
Note: The minimum electrophilicity and the hard/soft acid/base principles
Special attention has been given in the past to the rigorous proof of different reactivity
principles, 1–6 within what is known as conceptual density functional theory (DFT). 7–14 …
principles, 1–6 within what is known as conceptual density functional theory (DFT). 7–14 …
How predictive could alchemical derivatives be?
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 …
equals the number of fundamental particles in the observable universe. Rational design of …