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Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry | Journal of Chemical Theory and Computation
Atomically Defined Nanopropeller Fe3Co6Se8(Ph2PNTol)6: Functional Model for the Electronic Metal–Support Interaction Effect and High Catalytic Activity for Carbodiimide Formation | Journal of the American Chemical Society
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Adiabatic Spin Pump through a Molecular Antiferromagnet Ce3Mn8III | The Journal of Physical Chemistry C
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Understanding Active Sites in Pyrolyzed Fe–N–C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57Fe Mössbauer Spectroscopy | ACS Catalysis