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Updated: Apr 25, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density

Annia Galano1, Juan Raúl Alvarez-Idaboy

  • 1Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, C. P. 09340, México D. F., México.

Journal of Computational Chemistry
|August 22, 2014
PubMed

Keywords:
density functional theorydispersionempirically fitted parametersexact exchangelong-range correctionrate constants

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