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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | about 4 hours ago
of spin–lattice models tailored to specific classes of magnetic materials, - validation of the developed models using representative systems through atomistic simulations and spin‑dynamics calculations
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on github . [1] L.M. Hale, Z.T. Trautt, and C.A. Becker (2018), "Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | about 4 hours 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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-scale atomistic spin simulations to evaluate energetics, thermal stability, non-linear dynamics and stochastic response, and to propose materials engineering routes (composition, doping or strain
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for the computer simulation of electronically excited processes in molecules and materials. In the age of net-zero it is more important than ever to obtain a deep, molecular-level understanding of the working
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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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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 2 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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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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substrate effects using a combination of TB-SMA and Tersoff potentials. Perform atomistic simulations (molecular dynamics and Monte Carlo) to generate diverse and realistic structural configurations
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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