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chemistry; Energetics; Quantum chemistry; Quantum Monte Carlo; Thermochemistry; Eligibility Citizenship: Open to U.S. citizens Level: Open to Postdoctoral applicants Stipend Base Stipend Travel Allotment
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Quantitative Compositional Mapping. Microscopy and Microanalysis,25(5), 1075-1105. doi:10.1017/S143192761901482X X-ray; Microanalysis; Electron-excited; silicon drift detector; matrix correction; Monte Carlo
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and other complex fluids using molecular simulations. In order to make these simulations more computationally feasible, development of coarse-grained models and new Monte Carlo or molecular dynamics
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Description Molecular modeling (i.e., Monte Carlo and molecular dynamics methods) are becoming computationally-accessible for large-scale simulations of various thermophysical and mechanical properties
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responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to hundreds of thousands of atoms. Monte Carlo and molecular dynamics
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Description Carbon capture materials play an important role in meeting global energy and climate goals. We conduct detailed computational investigations (DFT calculations, Monte Carlo simulation, etc.) of a
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in bulk and under confinement, phase transitions, metastable liquids, and protein aggregation. key words Computational chemistry; Molecular dynamics; Molecular simulation; Monte Carlo; Phase transition
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. Molecular simulations (molecular dynamics and Monte Carlo) are used to elucidate the important interactions between solute, sorbent, and solvent and as a design tool towards the development of other novel