Advanced Materials

Theory, Modeling and Simulation

1-4 of 4 Results
 

Nanostructured Materials for Efficient Energy Storage, Conversion, and Transmission: How Can Computational Science Help?
— Based on a corroboration of experimental, theoretical, and computational results, considerable insight is beginning to emerge on how the details of atomic and electronic-scale interactions impart unique physicochemical properties to a variety of materials. In this regard, our recent studies have spanned a broad spectrum of carbon-based, boron nitride, and transition metal oxide systems.

Computational Insights into Catalytic Oxidation on Cobalt Oxide and the Metal-Support Interaction
Computational studies of catalysis by transition-metal oxides and the metal-support interaction are exciting yet challenging. Here we show several examples of how we understand the catalysis by transition metal oxides and how we use global minimization to approach the metal-support interaction.

Neutron Scattering and Computational Modeling of Phonons in Thermoelectrics
— Neutron scattering experiments probe the structure and dynamics of materials, which can be directly compared to theoretical models.

Quantum Monte Carlo in Materials Research, Now and Future
— The continuum quantum Monte Carlo (QMC) method uniquely offers a path towards high accuracy calculations for a broad range of materials and molecular systems. It can treat localization, van der Waals, and strong interactions between correlated electrons with high fidelity.

 
 
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