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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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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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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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enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and
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complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations