Shannon entropy and many-electron correlations: Theoretical concepts, numerical results, and Collins conjecture

Fisher and Shannon information from one-matrix. Link to the kinetic energy

(2014) Á. Nagy et al.   CHEMICAL PHYSICS LETTERS

Inverse quantum chemistry: Concepts and strategies for rational compound design

(2014) Thomas Weymuth et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations

(2014) Dimas Suárez et al.   Journal of Chemical Theory and Computation

Information and complexity measures in molecular reactivity studies

(2014) Meressa A. Welearegay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F−

(2013) Moyocoyani Molina-Espíritu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Shannon entropy density as a descriptor of Coulomb systems

(2012) Á. Nagy   CHEMICAL PHYSICS LETTERS

Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo

(2012) Luigi Delle Site et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Towards the prediction of order parameters from molecular dynamics simulations in proteins

(2012) Juan R. Perilla et al.   JOURNAL OF CHEMICAL PHYSICS

Information-theoretical complexity for the hydrogenic identity S N 2 exchange reaction

(2012) Moyocoyani Molina-Espíritu et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Quantification of Correlations in Quantum Many-Particle Systems

(2012) Krzysztof Byczuk et al.   PHYSICAL REVIEW LETTERS

Statistical correlation between atomic electron pairs

(2011) Robin P. Sagar et al.   CHEMICAL PHYSICS LETTERS

Kinetic Functional of Interacting Electrons: A Numerical Procedure and Its Statistical Interpretation

(2011) L. Delle Site   JOURNAL OF STATISTICAL PHYSICS

Positivity constraints and information-theoretical kinetic energy functionals

(2011) S. B. Trickey et al.   PHYSICAL REVIEW B

Momentum Distribution of the Homogeneous Electron Gas

(2011) Markus Holzmann et al.   PHYSICAL REVIEW LETTERS

Interacting electrons, spin statistics, and information theory

(2010) L. M. Ghiringhelli et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of complexity measures and information planes of selected molecules in position and momentum spaces

(2010) Rodolfo O. Esquivel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Colloquium: Area laws for the entanglement entropy

(2010) J. Eisert et al.   REVIEWS OF MODERN PHYSICS

On the scaling properties of the correlation term of the electron kinetic functional and its relation to the Shannon measure

(2009) L. Delle Site   EPL

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

(2008) Miroslav Hodak et al.   JOURNAL OF CHEMICAL PHYSICS

Analyzing Kullback–Leibler information profiles: an indication of their chemical relevance

(2008) Alex Borgoo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations

(2008) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW B

Local wave-vector, Shannon and Fisher information

(2007) Á. Nagy et al.   PHYSICS LETTERS A