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quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms of molecular reactions occurring at the surface
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density-functional theory calculations. The research will be carried out with international collaborators from the UK and Spain. The Doctoral thesis topic and the relevant research tasks can be specified
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behavior within the storage system to optimize design and performance. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational
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proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation of material properties, electronic structure, and atomic-scale behavior
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advanced characterization methods of inorganic materials and their assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics
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or heterogeneous catalysis of small molecule activation. Density functional theory applications to transition-metal containing molecular complexes. Hybrid quantum mechanics/molecular mechanics (QM/MM) methods
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subject. Experience in molecular simulations (i.e., molecular dynamics and/or Monte Carlo methods) or liquid state theory (e.g., classical density functional theory) is highly desirable. The primary topic
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. CASTEP is a leading software package for calculating the properties of materials from first principles using density functional theory. It enables the simulation of a wide range of material properties
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to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic
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. South Carolina Retirement Yes State Insurance Programs Yes Annual Leave Yes Sick Leave Yes Position Description Advertised Job Summary A postdoctoral scholar will work on combining density functional