Daniela S. Mainardi
Louisiana Tech University
27 Papers
183 Citations
Daniela S. Mainardi is an academic researcher from Louisiana Tech University. The author has contributed to research in topics: Density functional theory & Nanoclusters. The author has an hindex of 10, co-authored 24 publications. Previous affiliations of Daniela S. Mainardi include University of South Carolina.
Chat about Author
Papers
Multi-scale modeling and experimental investigations of geopolymeric gels at elevated temperatures
TL;DR: In this paper, the performance of geopolymer concrete grouts with a Si:Al ratio of about 2:1 exhibited superior performance at elevated temperatures than lower geopolymers grouts, with lower Si:A ratio, and could be possibly utilized in applications such as nozzles, aspirators and refractory linings.
63
Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects
TL;DR: Zhu et al. as mentioned in this paper investigated the effect of surface steps on surface segregation and showed that the number of low coordination sites due to surface steps modifies the layer-by-layer composition profile, causing surface and inner sites in the proximity of the step to become occupied by the segregating atoms.
34
Dynamic Monte Carlo simulations of O2 adsorption and reaction on Pt(1 1 1)
TL;DR: In this article, temperature effects on the rate of molecular oxygen adsorption are incorporated through the temperature dependence of the O 2 sticking coefficient and that of the flux of molecules impinging the surface at a given pressure.
32
Hydrogen and Oxygen Adsorption on Rhn (n = 1−6) Clusters
TL;DR: Density functional theory is used to study electronic and physical properties of pure Rhn (n = 1−6) clusters in their ground state and those of their closest states in this paper.
31
Quantum Chemical Modeling of Methanol Oxidation Mechanisms by Methanol Dehydrogenase Enzyme: Effect of Substitution of Calcium by Barium in the Active Site
TL;DR: The free energy barriers for methanol oxidation by Ba(2-)-MDH, particularly for the rate-limiting steps of both mechanisms, are almost half the corresponding barriers calculated for the case of Ca(2+)- MDH, which is in agreement with experimental observations.
23