Journal ArticleDOI
A new measure of hydrogen bonding strength – ab initio and atoms in molecules studies
TLDR
In this article, the Bader theory was also applied to characterise different hydrogen bonds, typical as O-H⋯O and O-N, weak like C-Hππ, dihydrogen bonds, etc.About:
This article is published in Chemical Physics Letters.The article was published on 2001-04-27. It has received 173 citations till now. The article focuses on the topics: Atoms in molecules & Hydrogen bond.read more
Citations
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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.
Journal ArticleDOI
Ab Initio Calculations on Conventional and Unconventional Hydrogen BondsStudy of the Hydrogen Bond Strength
TL;DR: In this paper, the Bader theory of atoms in molecules is also applied for an estimation of electronic densities at bond critical points and Laplacians of these densities, these topological parameters are also used to define H-bond strength measures.
Journal ArticleDOI
The gauge including magnetically induced current method
TL;DR: An overview of applications of the recently developed gauge including magnetically induced current method (GIMIC) is presented and preliminary results are presented on the applicability of GIMIC for investigating current transport in molecules attached to clusters simulating molecular conductivity measurements.
Journal ArticleDOI
Estimating the Hydrogen Bond Energy
TL;DR: Employing the fit functions to assign intramolecular hydrogen bond energies in polypeptides, several side chain CH...O and CH...N hydrogen bonds were detected on the fly and describe rather well intermolescular hydrogen bonds in amino acid dimers and the cooperativity of hydrogen Bond energies in water clusters.
Journal ArticleDOI
Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics
TL;DR: It was found that there are not any distinct differences between RAHBs and the other intramolecular hydrogen bonds, and the CVB index based on the ELF method as well as the total electron energy density at the bond critical point of the proton-acceptor distance may be treated as universal descriptors of the hydrogen bond strength.
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
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.
Book
Hydrogen Bonding in Biological Structures
TL;DR: In this article, the van der Waals Radii cut-off criterion is used to define the strong and weak hydrogen-bond configurations, as well as the relationship between two-center and three-center hydrogen bonds.
Journal ArticleDOI
Characterization of c-h-o hydrogen-bonds on the basis of the charge-density
Uwe Koch,Paul L. A. Popelier +1 more
TL;DR: In this paper, a set of criteria are proposed based on the theory of "atoms in molecules" to establish hydrogen bonding, even for multiple interactions involving C-H-O hydrogen bonds.