Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds

Atomic shell structure determined by the curvature of the electron position uncertainty

(2015) Miroslav Kohout   MOLECULAR 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

Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index

(2014) Juan Andrés et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Houk–List transition states for organocatalytic mechanisms revisited

(2014) Alan Armstrong et al.   Chemical Science

Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes

(2013) Dong Fang et al.   Journal of Chemical Theory and Computation

The reduced density gradient in atoms

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

Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D

(2012) K. Finzel et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ionic interactions: Comparative topological approach

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

Experimental and Theoretical Charge Density Studies at Subatomic Resolution

(2011) A. Fischer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Studies of the energy density functional approach. I. Kinetic energy

(2010) Y. Tal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Cusps and derivatives for wave-functions expanded in Slater orbitals: A density study

(2009) Peter Reinhardt et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY