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Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: Adiabaticity takes over
(Royal Society of Chemistry, 2017-03)
The role of spin non-adiabatic effects in the reactivity of O2 on metal surfaces has been a matter of debate for several years. By means of density functional theory with a semi-local exchange-correlation functional, and ...
Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
(Elsevier Science, 2014-04)
Water dissociation with and without oxygen coadsorption is investigated on the Pt{110}(1 × 2) surface at low coverage from first principles. Calculations indicate that desorption of the water molecule is likely to occur ...
Theoretical Study of the Dissociative Adsorption of Methane on Ir(111): The Role of Steps and Surface Distortions at High Temperatures
(American Chemical Society, 2016-02)
In this work we revisit the dissociative adsorption of methane on Ir(111) through density functional theory calculations. We focus on the role of surface defects entailing undercoordinated Ir atoms (e.g., steps), and ...
Direct versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling
(Elsevier Science, 2020-02)
Microkinetic modelling in conjunction with Kinetic Monte Carlo (KMC) simulations were employed to study the direct versus hydrogen-assisted dissociation of CO on iron surfaces. For the activation barriers of the reactions, ...
Dissociation of the circadian rhythm of locomotor activity in a 22 h light-dark cycle impairs passive avoidance but not object recognition memory in rats
(Pergamon-Elsevier Science Ltd, 2008-06)
We analyzed the effect of dissociation of the circadian rhythm of locomotor activity on the performance in two memory tasks in rats. One group of animals was maintained in a normal 24 h light-dark cycle of 12:12 (T24 group, ...
Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon
(Elsevier, 2016)
The purpose of this study is to show that H-2 is easily dissociated on lithium edge decorated carbon systems to form strong C-H and Li-H bonds. This mechanism has not been considered in previous studies where these kinds ...
Nonthermalized precursor-mediated dissociative chemisorption at high catalysis temperatures
(American Chemical Society, 2020-03)
Quasiclassical trajectory calculations and vibrational-state-selected beam-surface measurements of CH4 chemisorption on Ir(111) reveal a nonthermal, hot-molecule mechanism for C-H bond activation. Low-energy vibrationally ...
Differential effects of TR ligands on hormone dissociation rates: Evidence for multiple ligand entry/exit pathways
(Elsevier, 2009-11)
Some nuclear receptor (NR) ligands promote dissociation of radiolabeled bound hormone from the buried ligand binding cavity (LBC) more rapidly than excess unlabeled hormone itself. This result was interpreted to mean that ...
Differential effects of TR ligands on hormone dissociation rates: Evidence for multiple ligand entry/exit pathways
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
Some nuclear receptor (NR) ligands promote dissociation of radiolabeled bound hormone from the buried ligand binding cavity (LBC) more rapidly than excess unlabeled hormone itself This result was interpreted to mean that ...
Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study
(Wiley-LissHoboken, 2011-05)
The anthrax edema factor is a toxin overproducing damaging levels of cyclic adenosine mono-phosphate (cAMP) and pyrophosphate (PPi) from ATP. Here, mechanisms of dissociation of ATP and products (cAMP, PPi) from the active ...