Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles حسب Peter S. Rice (11805875)

"…For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe₁₈₂C₈₈ NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). Once generated, the Fe₁₈₂C₈₈ NP active sites and particle morphology are thoroughly characterized before the effects of syngas adsorbate interactions are explored by using DFT and molecular dynamics simulations. …"

Solubility Prediction of Different Forms of Pharmaceuticals in Single and Mixed Solvents Using Symmetric Electrolyte Nonrandom Two-Liquid Segment Activity Coefficient Model حسب Getachew S. Molla (6416744)

"…., nonelectrolyte, electrolyte, and solvate) in single and mixed solvents using a symmetrically reformulated electrolyte nonrandom two-liquid segment activity coefficient (eNRTL-SAC) model. The methodology incorporates key features of the symmetric eNRTL-SAC model structure to reduce the number of parameters and uses a hybrid of global search algorithms for parameter estimation. …"

Surround Suppression mechanism. حسب Elnaz Nemati (21402730)

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction حسب Raul A. Flores (2910539)

"…We emphasize that the proposed AL algorithm can be easily generalized to search for any binary metal oxide structure with a defined stoichiometry.…"

Thesis-RAMIS-Figs_Slides حسب Felipe Santibañez-Leal (10967991)

"…<br><br>Finally, although the developed concepts, ideas and algorithms have been developed for inverse problems in geostatistics, the results are applicable to a wide range of disciplines where similar sampling problems need to be faced, included but not limited to design of communication networks, optimal integration and communication of swarms of robots and drones, remote sensing.…"