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, physical chemistry, biophysics, or a related field (b) have proven experience of using software tools for computer simulations (e.g. quantum chemistry calculations, molecular dynamics, Monte Carlo
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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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/biological systems”, will employ analytical and computational multiscale modelling methods (molecular dynamics, stochastic dynamics, track-structure Monte Carlo simulations) to analyse key radiation damage
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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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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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glasses offer tunable optical properties, flexibility, and low weight — making them vital in optoelectronics and pharmaceuticals. Yet accurately simulating their dynamics, particularly the molecular
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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Engineering, Computer Science, or a related field. Accompanying Knowledge, Skills, Abilities and Competencies Excellent abilities in molecular modeling and simulations (molecular dynamics or Monte Carlo
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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
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Kong, Hong Kong [map ] Subject Areas: Physics / Applied Physics , Atomic Molecular and Optical Physics , Atomic Physics , Atomic, Molecular, and Optical Physics , atomic-molecular-optical physics