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Investigate how dynamic stimuli manipulate catalyst electronic properties, and how these stimuli can manipulate catalytic elementary steps and reaction outcomes Perform detailed in situ / operando studies
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this work we investigate how molecular materials coupled to solid-phase scaffolds may influence molecular motion, photoinduced kinetics, charge dynamics, and assembly durability. The work will target
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contributions in: Building novel generative models for predicting genome-scale evolutionary patterns using GenSLMs Developing scalable models that can, when integrated with high throughput molecular dynamics
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of molecular reactions occurring at the surface of various materials. In addition, computational fluid dynamics (CFD) simulations combined with microkinetic modeling will be carried out to study the heat
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to energy conversion. The research involves exploring the excited-state structural dynamics and mechanisms of photoinduced energy and charge transfer across a wide spectrum of systems, including small
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the performance and scalability of large-scale molecular dynamics simulations (e.g. LAMMPS) using machine-learned potentials (e.g. MACE) through algorithmic improvements, code parallelization, performance analysis
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at the APS, integrating x-ray optics and wave propagation models with realistic sample simulations based on dislocation dynamics and molecular dynamics of relevant materials. Significant attention needs