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 …

Position and momentum information‐theoretic measures of the pseudoharmonic potential

WA Yahya, KJ Oyewumi, KD Sen - International Journal of …, 2015 - Wiley Online Library
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 …

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 …

Information entropies for H2 and ScF diatomic molecules with Deng-Fan-Eckart potential

PO Amadi, AN Ikot, GJ Rampho, US Okorie… - Revista mexicana de …, 2020 - scielo.org.mx
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 …

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 …

Quantum information entropy of Eckart potential

Pooja, R Kumar, G Kumar, R Kumar… - International Journal of …, 2016 - Wiley Online Library
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 …

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 …

Quantum information entropy of modified Hylleraas plus exponential Rosen Morse potential and squeezed states

Pooja, A Sharma, R Gupta… - International Journal of …, 2017 - Wiley Online Library
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 …

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 …

Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities

Y Zhao, D Zhao, S Liu, C Rong, PW Ayers - Journal of Molecular Modeling, 2024 - Springer
Context We rationalize the excellent performance of information-theoretic descriptors for
predicting atomic and molecular polarizabilities. It seems that descriptors which capture …