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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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mechanisms in porous liquids. Density Functional Theory (DFT) calculations will allow analysis of specific interactions between gas molecules and POSS cages. **Scientific Environment** The PhD will be carried
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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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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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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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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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important - Prior experience with density functional theory or machine learning is desirable - Proficiency in the Python programming language is important, as well as Fortran - Strong written and oral
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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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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | 8 days 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