Does the Intra-atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease

(2018) Joseph C. R. Thacker et al.   CHEMISTRY-A EUROPEAN JOURNAL

On the Unusual Synclinal Conformations of Hexafluorobutadiene and Structurally Similar Molecules

(2018) Dale A. Braden et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

(2018) Joseph C. R. Thacker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2018) Carlos Outeiral et al.   Chemical Science

On electrostatics, covalency, and chemical dashes: physical interactions versus chemical bonds

(2018) Angel Martin Pendas et al.   CHEMISTRY-A EUROPEAN JOURNAL

A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

(2018) Paul L. A. Popelier et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

(2017) Joseph C. R. Thacker et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

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

Six questions on topology in theoretical chemistry

(2015) Paul L. Ayers 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

Multipolar electrostatics

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

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

New Insights in Atom-Atom Interactions for Future Drug Design

(2012) Paul Popelier   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation