Over the years, researchers have employed diverse theoretical and computational methods to explore and represent the potential energy landscapes and understand their influence on molecular structure ...
The key to modeling disordered systems lies in accurately simulating atomic trajectories, typically achieved through molecular dynamic (MD) simulation. The accuracy of MD simulations depends on the ...
Mentor: Burcin Bayram, Ph.D. To model any quantum system, calculating the correct potential energy function is critically important for predicting its behavior. This is especially true in the realm of ...
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