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mechanisms governing their catalytic activity remain poorly understood. Their structural heterogeneity and chemical complexity make accurate atomistic modeling particularly challenging.[1] Recent advances in
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 20 hours ago
++, or similar. Preferred Qualifications, Competencies, and Experience Preferred qualifications include experience with molecular dynamics or atomistic simulations, supercomputing or HPC environments, scientific
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 14 days ago
dynamics using such atomistic simulators as VAMPIRE, UppsASD, LAMMPS with SPIN package, mumax3 or similar (ab initio methods would be a strong advantage). We offer: · work in a promising organization
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. The objective of this PhD project is to use high pressure to obtain new polymorphic forms of poorly soluble APIs, combining experimental investigations and atomistic simulations. Two experimental approaches will
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NIST only participates in the February and August reviews. There is a growing need for high-performance materials for various technological applications. To address this need, the NIST-JARVIS (https
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, the postdoctoral researcher will be responsible for contributing to the development of advanced methodologies for predicting crystal structures (CSP) based solely on their chemical composition and atomistic modeling
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approach must be combined with mechanistic models that describe the specific microstructure elements. A variety of inputs from both experimental work and simulations (i.e., first principle, atomistic, and/or
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), uncertainty quantification, and atomistic simulations within the FNR-funded UMLFF project. MLFFs have transformed atomistic simulations, offering quantum-chemical accuracy for large systems. However, they
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Offer Description Development of atomistic ab-initio simulations and machine learning models for the study of phonon transport, phase transitions, and structural optimization of phase change materials
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for candidates with interests in multiscale simulations of complex physical phenomena, from the atomistic/electronic scale to mesocopics and beyond. Of particular interest is the development and application