Information and complexity measures in molecular reactivity studies

Dissecting molecular descriptors into atomic contributions in density functional reactivity theory

(2014) Chunying Rong et al.   JOURNAL OF CHEMICAL PHYSICS

Concurrent Phenomena at the Reaction Path of the SN2 Reaction CH3Cl + F−. Information Planes and Statistical Complexity Analysis

(2013) Moyocoyani Molina-Espíritu et al.   Entropy

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

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

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exploring Chemical Space with the Alchemical Derivatives

(2013) Robert Balawender et al.   Journal of Chemical Theory and Computation

Higher order alchemical derivatives from coupled perturbed self-consistent field theory

(2012) Michał Lesiuk 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

Onicescu information energy in terms of Shannon entropy and Fisher information densities

(2012) Mojtaba Alipour et al.   MOLECULAR PHYSICS

A new manner to use application of Shannon Entropy in similarity computation

(2011) Laszlo Tarko   JOURNAL OF MATHEMATICAL CHEMISTRY

Alchemical derivatives of reaction energetics

(2010) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical bonds from through-bridge orbital communications in prototype molecular systems

(2010) Roman F. Nalewajski   JOURNAL OF MATHEMATICAL CHEMISTRY

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

Information carriers and (reading them through) information theory in quantum chemistry

(2010) Paul Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory

(2009) Paul W. Ayers et al.   CHEMICAL PHYSICS LETTERS

Configuration complexities of hydrogenic atoms

(2009) J. S. Dehesa et al.   EUROPEAN PHYSICAL JOURNAL D

Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution

(2009) Roman F. Nalewajski   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory

(2009) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Use of Fisher information in quantum chemistry

(2008) Roman F. Nalewajski   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication-theory perspective on valence-bond theory

(2008) Roman F. Nalewajski   JOURNAL OF MATHEMATICAL CHEMISTRY

On molecular similarity in communication theory of the chemical bond

(2008) Roman F. Nalewajski   JOURNAL OF MATHEMATICAL CHEMISTRY

Information Theoretical Study of Chirality: Enantiomers with One and Two Asymmetric Centra

(2008) Sara Janssens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Fisher–Shannon plane and statistical complexity of atoms

(2007) J.C. Angulo et al.   PHYSICS LETTERS A