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

GPU accelerated implementation of NCI calculations using promolecular density

(2017) Gaëtan Rubez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions

(2015) Aaron C. West et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interpretation of the reduced density gradient

(2015) Roberto A. Boto et al.   MOLECULAR PHYSICS

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

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

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion

(2014) Michael W. Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

(2014) Piotr de Silva et al.   Journal of Chemical Theory and Computation

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds

(2014) Neetha Mohan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions

(2013) Aaron C. West et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems

(2013) A. Daniel Boese   Journal of Chemical Theory and Computation

Are Bond Critical Points Really Critical for Hydrogen Bonding?

(2013) Joseph R. Lane et al.   Journal of Chemical Theory and Computation

Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function

(2012) Piotr de Silva et al.   CHEMPHYSCHEM

Ionic interactions: Comparative topological approach

(2012) Julia Contreras-García et al.   Computational and Theoretical Chemistry

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

Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

(2009) Joseph R. Lane et al.   JOURNAL OF CHEMICAL PHYSICS