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Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

Graham, Daniel, S; Wen, Xuelan; Chulhai, Dhabih, V.; Goodpaster, Jason, D (2021-05-07)
All relevant output files for open-shell ground state Huzinaga embedding WF-in-DFT energy calculations.

Replica-averaged orientational-restrained ensembles of DWORF and P15A-DWORF in lipid bilayers

Uddigiri, Venkateswara Reddy; Weber, Daniel K; Wang, Songlin; Larsen, Erik K; Gopinath, Tata; De Simone, Alfonso; Robia, Seth; Veglia, Gianluigi (2021-05-06)
Replica-averaged orientational-restrained molecular dynamics (RAOR-MD) ensembles of DWORF and the DWORF-P15A mutant in lipid bilayers. Restrained to 15N chemical shift anisotropy and 1H-15N dipolar coupling data obtained ...

Data and code for "Optimizing early detection strategies: defining the effective attraction radius of attractants for emerald ash borer"

Wittman, Jacob T; Silk, Peter; Parker, Katie; Aukema, Brian H (2021-04-30)
From the publication: 1. Adult emerald ash borers are attracted to green prism traps baited with the ash host volatile (3Z)-hexenol and the sex pheromone of emerald ash borer (3Z)-dodecen-12-olide [(3Z)-lactone]. Quantifying ...

Microsatellite data for modern and historical lingonberry in northeastern Minnesota

Gross, Briana (2021-04-29)
Partially clonal species are subject to the same evolutionary forces experienced by obligately sexual species, but the variety of potential responses at the population level is much more diverse, ranging from inbreeding ...

Dopant segregation inside and outside dislocation cores in perovskite BaSnO 3 and reconstruction of the local atomic and electronic structures

Yun, Hwanhui; Prakash, Abhinav; Birol, Turan; Jalan, Bharat; Mkhoyan, K. Andre (2021-04-26)
Distinct dopant behaviors inside and outside dislocation cores are identified by atomic-resolution electron microscopy in perovskite BaSnO3 with considerable consequences on local atomic and electronic structures. Driven ...