The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

Natural Bond Orbitals and the Nature of the Hydrogen Bond

(2017) Anthony J. Stone   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?

(2016) Ibon Alkorta et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2016) David Ferro-Costas et al.   CHEMPHYSCHEM

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

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

Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

(2016) Alex L. Wilson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular simulation by knowledgeable quantum atoms

(2016) Paul L A Popelier   PHYSICA SCRIPTA

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

(2016) E. Francisco et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions

(2015) Ricardo Inostroza-Rivera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

(2013) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study

(2013) David Ferro-Costas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New Insights in Atom-Atom Interactions for Future Drug Design

(2012) Paul Popelier   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Role of Short-Range Electrostatics in Torsional Potentials†

(2008) Michael G. Darley et al.   JOURNAL OF PHYSICAL CHEMISTRY A