Revitalizing the concept of bond order through delocalization measures in real space

Quantum Crystallography: Current Developments and Future Perspectives

(2018) Alessandro Genoni et al.   CHEMISTRY-A EUROPEAN JOURNAL

Molecules as networks: A localization-delocalization matrices approach

(2018) Chérif F. Matta   Computational and Theoretical Chemistry

A multipolar approach to the interatomic covalent interaction energy

(2017) Evelio Francisco et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantifying Electron Correlation of the Chemical Bond

(2017) James L. McDonagh et al.   Journal of Physical Chemistry Letters

Electron correlation effects in third-order densities

(2017) Mauricio Rodriguez-Mayorga et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comprehensive benchmarking of density matrix functional approximations

(2017) Mauricio Rodríguez-Mayorga et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Decay rate of real space delocalization measures: a comparison between analytical and test systems

(2016) A. Gallo-Bueno et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

(2016) Isela Ruiz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Dynamic Molecular Graphs: “Hopping” Structures

(2014) Fernando Cortés-Guzmán et al.   CHEMISTRY-A EUROPEAN JOURNAL

New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices

(2014) Ferran Feixas et al.   Journal of Chemical Theory and Computation

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

(2014) Chérif F. Matta   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculations predict a stable molecular crystal of N8

(2013) Barak Hirshberg et al.   Nature Chemistry

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

(2011) Marco García-Revilla et al.   Journal of Chemical Theory and Computation

Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules

(2011) Marco García-Revilla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

(2011) Ferran Feixas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge-shift bonding and its manifestations in chemistry

(2009) Sason Shaik et al.   Nature Chemistry