Buscar
Mostrando ítems 21-30 de 3139
Layer-by-Layer Self-Assembly of Polymers with Pairing Interactions
(American Chemical Society, 2016-07)
A molecular theory is introduced to model the layer-by-layer self-assembly (LbL-SA) of polymers with pairing interactions. Our theory provides a general framework to describe nonelectrostatic LbL-SA as the pairing interactions ...
On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He – Rn; X = F – I)
(John Wiley and Sons Inc, 2020-10-24)
Despite the belief that noble gases (Ng) are completely inert and cannot form stable molecules, a variety of Ng compounds have been reported under laboratory conditions and others were recently detected in the interstellar ...
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage
(Elsevier, 2014-01)
This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single ...
A Computationally Efficient and Reliable Bond Order Measure
(AMER CHEMICAL SOC, 2011-05-05)
Bond order indexes are useful measures that connect quantum mechanical results with chemical understanding. One of these measures, the natural bond order index, based on the natural resonance theory procedure and part of ...
Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis
(Amer Chemical Soc, 2014-08-07)
In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function ...
Understanding NMR J-couplings by the theory of polarization propagators
(Wiley, 2008-03)
Propagators are powerful theoretical tools that were first developed within the nonrelativistic (NR) regime and were applied to calculate atomic and molecular properties more than 30 years ago. The recent relativistic ...