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Recent Submissions

ItemEmbargo
Delocalization Error: The Greatest Outstanding Challenge in Density-Functional Theory
(Wiley, 2022-07-01) Bryenton, Kyle R.; Adeleke, Adebayo A.; Dale, Stephen G.; Johnson, Erin R.
ItemEmbargo
Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity
(Royal Society of Chemistry, 2022-11-14) Mayo, R. Alex; Otero-de-la-Roza, Alberto; Johnson, Erin R.
ItemOpen Access
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal energetics with unprecedented accuracy
(Royal Society of Chemistry, 2022-12-15) Price, Alastair J. A.; Otero-de-la-Roza, Alberto; Johnson, Erin R.
ItemEmbargo
Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
(Royal Society of Chemistry, 2023-01-12) Price, Alastair J. A.; Mayo, R. Alex; Otero-de-la-Roza, Alberto; Johnson, Erin R.
ItemOpen Access
Effects of dispersion corrections on the theoretical description of bulk metals
(American Physical Society, 2023-02-03) Adeleke, Adebayo A.; Johnson, Erin R.
ItemOpen Access
Quantitative Matching of Crystal Structures to Experimental Powder Diffractograms
(Royal Society of Chemistry, 2023-04-04) Mayo, R. Alex; Marczenko, Katherine M.; Johnson, Erin R.