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at the molecular scale. Grand Canonical Monte Carlo (GCMC) simulations will be performed to predict adsorption isotherms and selectivities. Molecular dynamics simulations will be used to investigate diffusion
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nm) and over long timescales (10-100ps). To meet these objectives this project aims to further develop our recently introduced non-adiabatic molecular dynamics simulation method, termed excitonic state
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polarization (M1–M2 continuum and activation states). Bacterial phenotypic heterogeneity (replication, dormancy, intracellular survival). Integrate single-cell transcriptomic data to build molecular dynamical
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, Ultra-cold gases, quantum optics, and quantum information , ultracold quantum gases , Ultrafast Molecular Dynamics , Ultrafast Physical Chemistry , Ultrafast Science , Unconventional and topological
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. Approaches researched: molecular dynamics, quantum simulations, machine learning/AI, and high-throughput computing. Required: Mgr./MSc. in chemistry, physics, computer science, or a related field If you are
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detection by mass spectrometry, by combining molecular dynamics simulations and experiments (Figure 1).1-5 The present PhD thesis will investigate the effects of additional specific ions in fluid samples
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knowledge of molecular biology. Project Background: Oral tissues constantly experience mechanical forces from mastication, orthodontic treatment, and disease. The junctional epithelium forms a critical
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simulations. Two complementary strategies will be employed: structure-based virtual screening (docking simulations + molecular dynamics) and ligand-based virtual screening (machine learning models). We have
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significant lab experience. Selection process For further information or to apply please email a PDF copy of a brief cover letter and CV, to jmcgoura@tcd.ie by 5th May. Website for additional job details https
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these insights with larger-scale soil and plant models. Perform molecular dynamics simulations to investigate interactions between soil organic matter (SOM), extracellular polymeric substances (EPS), water, and