Results 111 to 120 of about 49,182 (344)

Contribution of Nonaxial n → σ* Orbital Interactions in Tetrel Bonding: A Case Study on Si…N Interactions

open access: yesChemPhysChem, EarlyView.
This study reveals the critical role of nonaxial n → σ* orbital interactions in stabilizing Si···N tetrel bonds. Through computational analysis and comparison with crystal structures, it is demonstrated that nonaxial interactions significantly enhance bond strength and complement conventional axial bonding, offering new insights into the nature of σ ...
Anjali Devi Vasarla   +2 more
wiley   +1 more source

The effective role of alkali earth/alkali ratio on formation HCA nano particles for soda lime phospho silicate glass system

open access: yesOpenNano, 2017
In the present work, we report on the effect of the CaO/Na2O ratio on Non-Bridging Oxygen/Bridging Oxygen (NBO/BO) ratio for sol-gel synthesised 58SiO2-(38-x)CaO-xNa2O-4P2O5 glasses and establish the correlation between Hydroxy Carbonated Apatite layer ...
P. Kiran   +3 more
doaj   +1 more source

Conservation of the Total Order of the Axial SiSi and N → Si Bonds in Oligosilanylsilatranes

open access: yesChemPhysChem, EarlyView.
Total bond order (the sum of inversely related bSiSi and bN → Si bond orders) in oligo‐silanylsilatranes is constant and equal to unity unequivocally proving 3c‐4e character of the N → SiSi bond and a distinct covalent contribution in the N → Si interaction.
Elena F. Belogolova   +4 more
wiley   +1 more source

Molecular docking of daunorubicin and etoposide drugs against Leishmania donovani: A theoretical study

open access: yesJournal of Vector Borne Diseases
Background & objectives: The human blood parasite Leishmania donovani causes visceral leishmaniasis or grayish discoloration of the skin (black fever/kala-azar). Antitumor drugs such as daunorubicin and etoposide can help to treat such diseases.
Afnan Mohammed Shakoori   +4 more
doaj   +1 more source

Evidence for Anion‐Anion Interaction in Amino Acid Ionic Liquids Probed by Far‐Infrared Spectroscopy

open access: yesChemPhysChem, EarlyView.
Spectroscopic evidence for doubly hydrogen bonded anionic dimers in amino acid ionic liquids is provided. The torsional motion of the amine groups is characteristic for cation‐anion and anion‐anion interaction as observed in far‐infrared spectra. Herein, it is shown that far‐infrared spectroscopy is a sensitive probe for detecting not only cation‐anion
David Kotwica, Ralf Ludwig
wiley   +1 more source

Projet AstrOBulb (Unité NBO)

open access: yes, 2014
Mieux comprendre les liens entre olfaction et prise alimentaire. La perception olfactive confère aux aliments une valeur hédonique, qui, en étant modulée par l’état nutritionnel, participe aux processus d’appétence et de satiété, par des mécanismes encore mal connus.
Denis, Isabelle   +7 more
openaire   +2 more sources

Exploring the Helical Structure of Ethylene Oxides: Beyond Steric and Related Effects

open access: yesChemPhysChem, EarlyView.
A helical structure in ethylene oxides begins to emerge early as the chain length increases in solution. This formation is facilitated by the attenuation of dipolar repulsion and stabilization of dipoles. However, it is primarily driven by hyperconjugative interactions, which often underpin gauche effects and dominate over Lewis‐type interactions ...
Matheus P. Freitas
wiley   +1 more source

Heteroatomic Sites on Carbon: Thermal CO2 Activation and Transformation by Metal‐Free Catalysis

open access: yesChemSusChem, EarlyView.
Nitrogen and boron atoms are doped onto the nanocarbon surface to construct an efficient heterogeneous metal‐free catalyst. This catalyst, activate CO2 effectively, reducing it to CO with silane through a thermal route. This unprecedented finding sheds light on the application of heterogeneous metal‐free carbon materials in thermal CO2 transformation ...
Peng Zhang   +6 more
wiley   +1 more source

Doping graphene by adsorption of polar molecules at the oxidized zigzag edges

open access: yes, 2009
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.
Berashevich, Julia, Chakraborty, Tapash
core   +1 more source

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