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

Quantifying Electron Correlation of the Chemical Bond

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

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

(2017) Eduardo Romero-Montalvo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

(2016) David Ferro-Costas et al.   CHEMPHYSCHEM

Why does MP2 work?

(2016) Reinhold F. Fink   JOURNAL OF CHEMICAL PHYSICS

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

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

A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes

(2016) Vincent Tognetti et al.   JOURNAL OF MOLECULAR MODELING

Molecular simulation by knowledgeable quantum atoms

(2016) Paul L A Popelier   PHYSICA SCRIPTA

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

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

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

Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects

(2015) Piotr Matczak et al.   STRUCTURAL CHEMISTRY

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

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

Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

(2015) Meziane Yahia-Ouahmed et al.   Computational and Theoretical Chemistry

Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

(2014) Kiamars Eskandari et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms

(2013) Jan Dillen   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The Møller–Plesset perturbation revisited: origin of high-order divergences

(2013) Jean-Paul Malrieu et al.   MOLECULAR PHYSICS

Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: Applications for organic molecules

(2013) Roie Knaanie et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule

(2012) A. Martín Pendás et al.   JOURNAL OF CHEMICAL PHYSICS

O - H Bond Dissociation Energies

(2011) Bun Chan et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Communications: Explicitly correlated second-order Møller–Plesset perturbation method for extended systems

(2010) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM