The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

(2017) Corentin Lefebvre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene Dication C6 (CH3 )6 2+

(2016) Moritz Malischewski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Energetics of non-covalent interactions from electron and energy density distributions

(2015) Gabriele Saleh et al.   Computational and Theoretical Chemistry

First Stabilization of 14-Electron Rhodium(I) Complexes by Hemichelation

(2014) Christophe Werlé et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery

(2014) José P. Cerón-Carrasco et al.   JOURNAL OF MOLECULAR MODELING

The Houk–List transition states for organocatalytic mechanisms revisited

(2014) Alan Armstrong et al.   Chemical Science

Relationships between Th1 or Th2 iNKT Cell Activity and Structures of CD1d-Antigen Complexes: Meta-analysis of CD1d-Glycolipids Dynamics Simulations

(2014) Xavier Laurent et al.   PLoS Computational Biology

Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities

(2012) Gabriele Saleh  et al.   CHEMISTRY-A EUROPEAN JOURNAL

The reduced density gradient in atoms

(2012) Jorge M. del Campo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

(2012) Natacha Gillet et al.   Journal of Chemical Theory and Computation

Revealing non-covalent interactions in solids: NCI plots revisited

(2012) Alberto Otero-de-la-Roza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomic shell structure based on inhomogeneity measures of the electron density

(2010) K. Wagner et al.   THEORETICAL CHEMISTRY ACCOUNTS

A localized electrons detector for atomic and molecular systems

(2010) Hugo J. Bohórquez et al.   THEORETICAL CHEMISTRY ACCOUNTS

Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?

(2008) Soumen Saha et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY