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matrix of MSRs. We will benchmark the framework against experimental data. Our approach consists in coupling ab-initio quantum and classical molecular dynamics (MD) modelling techniques with x-ray
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in U.K. and optical spectroscopy at Chalmers University of Technology. Furthermore, the PhD student will perform first-principles calculations and ab initio molecular dynamics to investigate
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around the topic. good understanding of chemistry solid skills and knowledge of density functional modeling with common ab initio codes such as Quantum Espresso or VASP. knowledge of semi-empirical codes
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around the topic. good understanding of chemistry solid skills and knowledge of density functional modeling with common ab initio codes such as Quantum Espresso or VASP. knowledge of semi-empirical codes
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Nanoparticles Encapsulated in Nano-Porous Materials The primary objective of this doctoral research is to employ ab initio and MM modeling techniques for the comprehensive characterization and description of nano
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objectives : There are two main objectives in this research project. The first one is to implement a machine-learned interatomic potential, trained on ab initio data, able to capture key structural traits
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to its state-of-the-art infrastructure. With an innovative approach, UM6P places research and innovation at the heart of its educational project as a driving force of a business model. In its research
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environments Computational (DFT/ab initio) studies of chemical reactions involving CO2 Development of relativistic DFT methods for molecules or solids The exact topic for the PhD research will be agreed upon in
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ab initio molecular dynamics and DFT simulations to elucidate the structural dynamics of the 2D materials. Due to the 2D confinement, the resulting new elemental 2D materials are expected to show
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characterization by electron microscopy, photoelectron spectroscopy, and other related techniques; and closely work with a theoretical team carrying out ab initio molecular dynamics and DFT simulations to elucidate