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liquid environment. 1) Molecular Modeling - Study of interactions between MnO₂ and ionic liquids using Density Functional Theory (DFT) and Reactive Molecular Dynamics (ReaxFF). - Analysis of oxidation
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on the electronic properties of the investigated heterojunctions. While we will mainly use density functional theory (DFT) to achieve these goals, we will also exploit machine-learning techniques to train more
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group’s previous work, the student will conduct pioneering research in spintronic sensors, ranging from fundamental simulations of material properties using density functional theory to the characterization
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energies will be measured through threshold collision-induced dissociation (T-CID) experiments, with tandem MS/MS experiments used to ensure accuracy. Computational methods like Density Functional Theory
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(density functional theory and ab-initio molecular dynamics simulations) with artificial intelligence techniques to parameterize machine learning force fields and kinetic Monte Carlo methods to model
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energies will be measured through threshold collision-induced dissociation (T-CID) experiments, with tandem MS/MS experiments used to ensure accuracy. Computational methods like Density Functional Theory
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of computational solid-state materials research! As a PhD student in the Condensed Matter and Materials Theory division , you will have the opportunity to explore surface and device physics, using density functional
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chemistry software (e.g., Gaussian, Dalton, TurboMole) is highly desirable. Background in Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) are desirable assets. Strong
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Experience The GCSC encourages you to present and publish your work early on. Assistance is available through workshops and coaching sessions on academic writing and conference presentations. Our e-journal
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experimental investigation for battery development, both supported by the Icelandic Research Fund (RANNIS), a project grant for 3 years. Main tasks The first project involves density functional theory (DFT