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Targeting Protein Pockets with Halogen Bonds
(Women in Bioinformatics & Data Science, 2021)
Halogen bonds (X-bonds) are directional interactions involving an attractive force between an electrophilic region on the halogen and interaction partners with nucleophilic properties, X-bond has gained recognition as an ...
Bonding of water to copper atom at an almost random interaction
(Revista Mexicana de Física, 2010)
Halogen Bonds Stabilised by an Electronic Exchange Channel
(Wiley Blackwell Publishing, Inc, 2021-01)
The σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, ...
Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
(Brasil, 2012)
In this study, a theoretical investigation of traditional dihydrogen bonds and novel alkali–halogen bonds was performed in relation to the formation of NaH⋯HCF3 and NaH⋯HCCl3 binary and NaH⋯2(HCF3) and NaH⋯2(HCCl3) ternary ...
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
(American Institute of Physics, 2014-05)
Two-electron three-center bonding interactions in organic ions like methonium (CH
+
5
), ethonium (C2H
+
7
), and protonated alkanes n−C4H
+
11
isomers (butonium cations) are described and characterized within ...
Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity
(2024)
In this paper, we present a new finding, the basis electronic activity (BEA) of molecular systems; it corresponds to the significant, although nonreactive, vibrationally induced electronic activity that takes place in any ...
Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance
(Springer, 2016-06)
The effects of the association of BeH2 to formamide derivatives have been investigated through the use of G4 high-level ab initio calculations. The association takes place preferentially at the carbonyl group of the amide ...
Strengthened bond between intervention agent and participant in psychosocial and community programs: from an administrative relationship to a technical-affective bond
(2022)
Given the relevance of the bonds established betweenintervention agent and participant during the implementa-tion of programmes with a psychosocial component, westudied an emblematic Chilean programme to overcomepoverty ...
Bond-slip in reinforced concrete elements
(American Society of Civil Engineers, 2005-11)
A model for fiber reinforced composites that takes into account the fiber slipping is presented in this paper and applied to the analysis of reinforced concrete elements. The model is formulated within the framework of the ...
Galerkin finite element method for incompressible thermofluid flows framed within the bond graph theory
(ELSEVIER SCIENCE BV, 2009)
In this paper a bond graph methodology is used to model incompressible fluid flows with viscous and thermal effects. The distinctive characteristic of these flows is the role of pressure, which does not behave as a state ...