Journal ArticleDOI
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
TLDR
In this article, the topological properties of ρ(r) at the intermolecular critical points of 83 experimentally observed hydrogen bonds [X-H⋯O (X=C,N,O)], using accurate X-ray diffraction experiments, were analyzed.About:
This article is published in Chemical Physics Letters.The article was published on 1998-03-20. It has received 2675 citations till now.read more
Citations
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Revealing noncovalent interactions.
Erin R. Johnson,Shahar Keinan,Paula Mori-Sánchez,Julia Contreras-García,Aron J. Cohen,Weitao Yang +5 more
TL;DR: This work develops an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives, which provides a rich representation of van der Waals interactions, hydrogen bonds, and steric repulsion in small molecules, molecular complexes, and solids.
Journal ArticleDOI
From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H⋯F–Y systems
TL;DR: In this paper, the topological and energetic properties of the electron density distribution ρ(r) of isolated pairwise H⋯F interaction have been theoretically calculated at several geometries and represented against the corresponding internuclear distances.
Journal ArticleDOI
Water Permeation Across Biological Membranes: Mechanism and Dynamics of Aquaporin-1 and GlpF
TL;DR: In this article, a real-time molecular dynamics simulation of water permeation through human aquaporin-1 and the bacterial glycerol facilitator GlpF is presented.
Journal ArticleDOI
What is the covalency of hydrogen bonding
TL;DR: The decomposition of the interaction energy is useful to analyze hydrogen bonding and particularly to answer the question of what does the covalency of hydrogen bonding mean.
References
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Book
Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Journal ArticleDOI
Testing aspherical atom refinements on small-molecule data sets
N. K. Hansen,Philip Coppens +1 more
TL;DR: In this paper, a generalized aspherical-atom formalism is used to refine X-ray data on silicon, tetracyanoethylene, p-nitropyridine N-oxide and ammonium thiocyanate.
Journal ArticleDOI
The characterization of atomic interactions
Richard F. W. Bader,Hanno Essén +1 more
TL;DR: In this paper, the authors derived the sign of the Laplacian of the charge density ρ to the relative magnitudes of the local contributions of the potential and kinetic energy densities to their virial theorem averages.
Journal ArticleDOI
On the Possibility of Kinetic Energy Density Evaluation from the Experimental Electron-Density Distribution
TL;DR: In this article, a simple approach for the evaluation of the electronic kinetic energy density, G(r), from the experimental (multipole-fitted) electron density is proposed.
Journal ArticleDOI
An analysis of the hydrogen bond in BASE-HF complexes using the theory of atoms in molecules
TL;DR: In this article, the nature, energy, and mechanism of the BASE-HF hydrogen bonding were examined using the theory of atoms in molecules, and a quantitative description of the electron redistribution and changes in atomic properties, including populations, energies, volumes and moments upon hydrogen bond formation were given by the theory, information which in turn provided a qualitative understanding of the hydrogen bond.