Found 4 results
Filters: Author is Dunnington, Benjamin [Clear All Filters]
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2015. Molecular bonding-based descriptors for surface adsorption and reactivity. Journal of Catalysis. 324:50–58.
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2015. A projection-free method for representing plane-wave DFT results in an atom-centered basis. Journal of Chemical Physics. 143(10)
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2013. Solid State Adaptive Natural Density Partitioning: A Tool for Deciphering Multi-center Bonding in Periodic Systems. Physical Chemistry Chemical Physics. 15(14):5022-5029.
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2012. Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory. Journal of Chemical Theory and Computation. 8(6):1902-1911.