A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

(2020) Arnaldo F. Silva et al.   STRUCTURAL CHEMISTRY

Interacting quantum atoms (IQA) energy partition: the employing exact response CCSD density to benchmark density matrix functional approximations

(2019) Pavel M. Polestshuk et al.   CHEMICAL PHYSICS LETTERS

Atomic Partitioning of the MPn ( n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

(2019) Mark A. Vincent et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

MP2-IQA: upscaling the analysis of topologically partitioned electron correlation

(2018) Arnaldo F. Silva et al.   JOURNAL OF MOLECULAR MODELING

Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules

(2018) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

(2017) Mark A. Vincent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

(2017) James L. McDonagh et al.   Journal of Chemical Theory and Computation

Quantifying Electron Correlation of the Chemical Bond

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

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

(2016) James L. McDonagh et al.   CHEMICAL PHYSICS LETTERS

Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning

(2016) Timothy L. Fletcher et al.   Journal of Chemical Theory and Computation

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

(2016) Fernando José Holguín-Gallego et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular simulation by knowledgeable quantum atoms

(2016) Paul L A Popelier   PHYSICA SCRIPTA

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

QCTFF: On the construction of a novel protein force field

(2015) Paul L. A. Popelier   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

(2015) Rodrigo Chávez-Calvillo et al.   Computational and Theoretical Chemistry

Multipolar electrostatics

(2014) Salvatore Cardamone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

(2013) M. García-Revilla et al.   CHEMPHYSCHEM

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS