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We investigate electron-phonon coupling in the molecular crystals CH$_4$, NH$_3$, H$_2$O, and HF, using first-principles quantum mechanical calculations. We find vibrational corrections to the electronic band gaps at zero temperature of…

Materials Science · Physics 2015-10-28 Bartomeu Monserrat , Edgar A. Engel , Richard J. Needs

Various physical properties such as dipole moment, heat of formation and energy of the most stable formation of nucleotides and bases were calculated by PM3 (modified neglect of diatomic overlap, parametric method number 3) and AM1 (Austin…

Quantitative Methods · Quantitative Biology 2007-11-27 A. Yu. Berezhnoy , Steven Duplij

Predictions for angular correlations between an arbitrary number of partons are derived in the high energy limit. The quantities considered depend on angles and primary energy through a single variable $\epsilon$ which implies certain…

High Energy Physics - Phenomenology · Physics 2007-05-23 Wolfgang Ochs

Degeneracy of the genetic code is a biological way to minimize effects of the undesirable mutation changes. Degeneration has a natural description on the 5-adic space of 64 codons $\mathcal{C}_5 (64) = \{n_0 + n_1 5 + n_2 5^2 : n_i = 1, 2,…

Genomics · Quantitative Biology 2007-07-16 Branko Dragovich , Alexandra Dragovich

Entropic measures provide analytic tools to help us understand correlation in quantum systems. In our previous work, we calculated linear entropy and von Neumann entropy as entanglement measures for the ground state and lower lying excited…

Quantum Physics · Physics 2015-07-21 Chien-Hao Lin , Yew Kam Ho

In this paper, some general properties of Shannon information measures are investigated over sets of probability distributions with restricted marginals. Certain optimization problems associated with these functionals are shown to be…

Information Theory · Computer Science 2020-08-13 Mladen Kovačević , Ivan Stanojević , Vojin Šenk

There is a crescent use of enzymes in multiple industries and sciences, ranging from materials and fuel synthesis to pharmaceutical and food production. Their applicability in this variety of fields depends not only on their biochemical…

Molecular Networks · Quantitative Biology 2022-05-12 Renan dos Reis , Luciano da F. Costa

The Shannon entropy, one of the cornerstones of information theory, is widely used in physics, particularly in statistical mechanics. Yet its characterization and connection to physics remain vague, leaving ample room for misconceptions and…

Statistical Mechanics · Physics 2021-07-28 Gabriele Carcassi , Christine A. Aidala , Julian Barbour

We analyse forty seven chloroplastid genes of the large subunit of RuBisCO, from the Algal order Ectocarpales, sourced from GenBank. Codon-usage weighted by the nucleotide base bias defines our score called the Codon-Impact-Parameter. This…

Genomics · Quantitative Biology 2007-05-23 Smarajit Das , Jayprokas Chakrabarti , Zhumur Ghosh , Satyabrata Sahoo , Bibekanand Mallick

The minimal set of Shannon-type inequalities (referred to as elemental inequalities), plays a central role in determining whether a given inequality is Shannon-type. Often, there arises a situation where one needs to check whether a given…

Information Theory · Computer Science 2017-06-13 Satyajit Thakor , Terence Chan , Alex Grant

The participation coefficient is a widely used metric of the diversity of a node's connections with respect to a modular partition of a network. An information-theoretic formulation of this concept of connection diversity, referred to here…

Physics and Society · Physics 2023-07-25 Pavle Cajic , Dominic Agius , Oliver M. Cliff , James M. Shine , Joseph T. Lizier , Ben D. Fulcher

A systematic connection between QCD and nuclear few- and many-body properties in the form of the Effective Field Theory "without pions" is applied to $A\le 6$ nuclei to determine its range of applicability. We present results at…

This paper presents, for the first time, four diversity types of protein amino acids. The first type includes two amino acids (G, P), both without standard hydrocarbon side chains; the second one four amino acids, as two pairs [(A, L), (V,…

Other Quantitative Biology · Quantitative Biology 2011-07-20 Miloje M. Rakocevic

In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…

Chemical Physics · Physics 2023-04-07 Róbert Izsák , Aleksei V Ivanov , Nick S. Blunt , Nicole Holzmann , Frank Neese

We consider the Shannon mutual information of subsystems of critical quantum chains in their ground states. Our results indicate a universal leading behavior for large subsystem sizes. Moreover, as happens with the entanglement entropy, its…

Statistical Mechanics · Physics 2015-06-15 F. C. Alcaraz , M. A. Rajabpour

The Shannon information-entropy uncertainty (in brief as "information uncertainty") is used to analyze the fragments in the measured 140$A$ MeV $^{40, 48}$Ca + $^{9}$Be and $^{58, 64}$Ni + $^{9}$Be reactions. A scaling phenomenon is found…

Nuclear Experiment · Physics 2016-03-23 Chun-Wang Ma , Yi-Dan Song , Chun-Yuan Qiao , Shan-Shan Wang , Hui-Ling Wei , Yu-Gang Ma , Xi-Guang Cao

The application of the Shannon entropy to study the relationship between information and structures has yielded insights into molecular and material systems. However, the difficulty in directly observing and manipulating atoms and molecules…

We introduce a novel entropy-related function, \textit{non-repeatability}, designed to capture dynamical behaviors in complex systems. Its normalized form, \textit{mutability}, has been previously applied in statistical physics as a…

Statistical Mechanics · Physics 2025-04-04 Eugenio E. Vogel , Francisco J. Peña , G. Saravia , P. Vargas

Entropy estimation plays a significant role in biology, economics, physics, communication engineering and other disciplines. It is increasingly used in software engineering, e.g. in software confidentiality, software testing, predictive…

Information Theory · Computer Science 2025-01-22 Ilaria Pia la Torre , David A. Kelly , Hector D. Menendez , David Clark

We study the binding energies of singlet trions, i.e. charged excitons, in carbon nanotubes. The problem is modeled, through the effective-mass model, as a three-particle complex on the surface of a cylinder, which we investigate using both…

Quantum Physics · Physics 2010-07-27 Troels F. Rønnow , Thomas G. Pedersen , Horia D. Cornean
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