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Mostrando ítems 11-20 de 132
Kinetics and mechanism of the hydrogen peroxide reduction reaction on a graphite carbon ntride sensor
(American Chemical Society, 2019-12)
The kinetics and mechanism of the hydrogen peroxide reduction reaction (HPRR) on a recently proposed carbon-based electrode is studied by means of experiments and simulations. The electrode is highly oriented pyrolytic ...
Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
(American Physical Society, 2014-11)
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular dynamics simulations show a direct transition from the ...
Strain-gradient-induced switching of nanoscale domains in free-standing ultrathin films
(American Physical Society, 2014-04)
We report first-principle atomistic simulations of the effect of local strain gradients on the nanoscale domain morphology of free-standing PbTiO3 ultrathin films. First, the ferroelectric properties of free films at the ...
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
(John Wiley & Sons Inc, 2013-06)
A classical molecular mechanics force field, able to simulate coordination polymers (CP) based on ruthenium carboxylates (Ru2(O 2CReq)4Lax) (eq = equatorial group containing aliphatic chains, Lax= axial ligand), has been ...
Fully atomistic real-time simulations of transient absorption spectroscopy
(American Chemical Society, 2018-08)
We have implemented an electron-nuclear real-time propagation scheme for the calculation of transient absorption spectra. When this technique is applied to the study of ultrafast dynamics of Soret-excited zinc(II) ...
The behavior of single-molecule junctions predicted by atomistic simulations
(Elsevier Science Inc, 2009-05)
Molecular dynamic simulations in combination with energy minimizations are used in order to understand the basis of the novel experiments reported recently by Haiss et al. (W. Haiss, C. Wang, I. Grace, A.S. Batsanov, D.J. ...
Reactivity of bimetallic nanostructured electrocatalysts for the hydrogen adsorption. An atomistic view
(Elsevier Science, 2020-07)
The reactivity and structure of bimetallic nano-arrangements deposited on Au(111) surfaces have been investigated on the basis of DFT. Several bimetallic nanostructures have been investigated: wires and clusters with ...
FINEMET type alloy without Si: Structural and magnetic properties
(Elsevier Science, 2008-05)
Magnetic and structural properties of a Finemet type alloy (Fe73.5Ge15.5Nb3B7Cu1) without Si and high Ge content were studied. Amorphous material was obtained by the melt spinning technique and was heat treated at different ...
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculationsEstudio teórico de las propiedades elásticas de los minerales Cu3TMSe4 (TM = V, Nb, Ta) por medio de cálculos atomísticos de primeros principios
(Universidad EAFIT, 2011-06-01)
Understanding the performance of graphdiyne membrane for the separation of nitrate ions from aqueous solution at the atomistic scale
(Elsevier, 2022)
A molecular dynamics simulation study is conducted to investigate the capability of the pristine graphdiyne nanosheet for nitrate ion separation from water. The removal of nitrate ion contaminants from water is of critical ...