Now showing items 31-40 of 122
Review Of Experimental Gapt And Infrared Atomic Charges In Molecules
(Soc Brasileira QuimicaSÃ£o Paulo, 2016)
QTAIM Charge-Charge Flux-Dipole Flux Interpretation of Electronegativity and Potential Models of the Fluorochloromethane Mean Dipole Moment Derivatives
(Amer Chemical SocWashingtonEUA, 2011)
Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelhoComputational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities
(Sociedade Brasileira de Química, 2008)
Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study
NH3 adsorption with different coverages on single-walled armchair and zigzag ZnO nanotubes (ZnONT) has been studied via periodic computational simulations at the all-electron B3LYP level. In order to fully characterize the ...
Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
Theoretical studies on Lewis acid-base behavior of hypervalent halogen fluorides, F3X and F5X (X = Cl, Br, I) have been instrumental in guiding this work. We have also examined whether the hole-lump concept explains the ...
Mass spectrometry and theoretical calculations about the loss of methyl radical from methoxilated coumarins
(Elsevier Science, 2015-08)
In this study we have performed CID mass spectrometry measurements and theoretical calculations in a selected series of coumarins. Our theoretical and experimental results indicate that there is room for reasonable doubts ...