Fuzzy electron density fragments in macromolecular quantum chemistry, combinatorial quantum chemistry, functional group analysis, and shape–activity relations
PG Mezey - Accounts of Chemical Research, 2014 - ACS Publications
Conspectus Just as complete molecules have no boundaries and have “fuzzy” electron
density clouds approaching zero density exponentially at large distances from the nearest …
density clouds approaching zero density exponentially at large distances from the nearest …
Position and momentum information‐theoretic measures of the pseudoharmonic potential
In this study, the information‐theoretic measures in both the position and momentum spaces
for the pseudoharmonic potential using Fisher information, Shannon entropy, Renyi entropy …
for the pseudoharmonic potential using Fisher information, Shannon entropy, Renyi entropy …
The Shannon entropy of high‐dimensional hydrogenic and harmonic systems
JS Dehesa, ED Belega, IV Toranzo… - … Journal of Quantum …, 2019 - Wiley Online Library
There exists an increasing interest on the dimensionality dependence of the entropic
properties for the stationary states of the multidimensional quantum systems in order to …
properties for the stationary states of the multidimensional quantum systems in order to …
Information entropies for H2 and ScF diatomic molecules with Deng-Fan-Eckart potential
In this paper, the Shannon entropy and Fisher information is investigated with molecular
Deng-Fan-Eckart potential for the diatomic molecules H2 and Shannon entropy and Fisher …
Deng-Fan-Eckart potential for the diatomic molecules H2 and Shannon entropy and Fisher …
A close-up to the bond-breaking and bond-forming using information theory
N Flores-Gallegos - Journal of Mathematical Chemistry, 2023 - Springer
In this work, we analyzed the chemical reaction, CH 4+ H-⟶ CH 4+ H-, using the concept of
information channel, which consists in to quantify the amount of information that the system …
information channel, which consists in to quantify the amount of information that the system …
Quantum information entropy of Eckart potential
In this work, the position and momentum space information densities of the Eckart potential
are graphically demonstrated and their properties are studied. The position space …
are graphically demonstrated and their properties are studied. The position space …
Natural molecular fragments, functional groups, and holographic constraints on electron densities
PG Mezey - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
One of the tools of the shape analysis of molecular electron densities, the Density Threshold
Progression Approach used in Shape Group studies can also serve as a criterion for the …
Progression Approach used in Shape Group studies can also serve as a criterion for the …
Quantum information entropy of modified Hylleraas plus exponential Rosen Morse potential and squeezed states
In this article, some information theoretic concepts are analyzed for modified Hylleraas plus
exponential Rosen Morse potential in position and momentum space. The angular and …
exponential Rosen Morse potential in position and momentum space. The angular and …
Electron density shape analysis of a family of through-space and through-bond interactions
Z Antal, PL Warburton, PG Mezey - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
A family of styrene derivatives has been used to study the effects of through-space and
through-bond interactions on the local and global shapes of electron densities of complete …
through-bond interactions on the local and global shapes of electron densities of complete …
Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities
Context We rationalize the excellent performance of information-theoretic descriptors for
predicting atomic and molecular polarizabilities. It seems that descriptors which capture …
predicting atomic and molecular polarizabilities. It seems that descriptors which capture …