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Field
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approaches based on density functional theory (DFT) have been introduced in recent years. A new research theme, "organometallic structures (MOFs)," has been introduced more recently, proposing the use
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of materials. The position requires extensive knowledge in performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to elucidate complex reaction mechanisms occurring
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. In this project, we aim to develop digital tools combining density functional theory (DFT) and machine learning (ML) to accelerate the in-silico design of solid catalysts for the DA process. - Perform
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to reduce the amount of required training data while maintaining high predictive accuracy. Methods and Techniques : Density Functional Theory, Machine Learning for atomistic modeling Location : Institut Jean
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software (e.g., Gaussian, Dalton, TurboMole) is highly desirable. Experience in Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) are desirable assets. Strong analytical
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Physics, or a related discipline. Experience with recognized computational chemistry software (e.g., Gaussian, Dalton, TurboMole) is highly desirable. Experience in Time-Dependent Density Functional Theory
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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | about 13 hours ago
(Master/Diploma) in the field of Chemistry, Physics, Computer Science or related field # Knowledge of Density Functional Theory (DFT) # Familiarity with artificial intelligence methods # Good knowledge
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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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metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
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organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based