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Field
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–biomolecule or catalytic system simulations Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python
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& Responsibilities Perform large-scale electronic structure and atomistic simulations (DFT, AIMD, NEB) to study ion mobility in aluminosilicate and oxide frameworks. Generate datasets linking structure, environment
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workflow that maps first-principles electronic-structure data onto predictive atomistic spin-Hamiltonians and device-scale dynamical models. The candidate will run high-throughput, relativistic DFT
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machine learning (ML) approaches offer a powerful framework for modeling complex catalytic materials with near ab initio accuracy while enabling simulations at significantly larger spatial and temporal
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of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
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for 2 years You will lead and manage your own research within the project, developing and applying advanced electronic structure and molecular simulation methods. The work will involve transition-metal
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simulations in order to interpret the fundamental origin of observations. The activity of this position is mainly dedicated to optical activity studies in the Molecular Spectroscopy Group (GSM) with N. Daugey
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the Department of Architecture teach a variety of courses, based on staffing and program needs. Some examples include: DFT 100: Basic Drafting Principles DFT 110: Print Reading for Industry DFT 240: Introduction
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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic
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) computational simulations to understand both the electronic states of enzyme intermediates and the transitions between them. As a joint studentship, around half of the project will be based in Manchester and half