87 citations · 88 across the 6 of their papers we have counts for
6 papers
Towards chemical accuracy for chemi- and physisorption with an efficient density functional
Manish Kothakonda, Ruiqi Zhang, Jinliang Ning +4
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challengi…
Effect of Strain on the Band Gap of Monolayer MoS
Raj K. Sah, Hong Tang, Chandra Shahi +2
Monolayer molybdenum disulfide () under strain has many interesting properties and possible applications in technology. A recent experimental study examined the eff…
Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO, NiO, and KCoO
Raj K. Sah, Michael J. Zdilla, Eric Borguet +1
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry op…
Family based HLA imputation and optimization of haplo-identical transplants
Zuriya Ansbacher-Feldman, Sapir Israeli, Martin Maiers +4
Recently, haplo-identical transplantation with multiple HLA mismatches has become a viable option for system cell transplants. Haplotype sharing detection requires imputation of do…
Accurate and numerically efficient rSCAN meta-generalized gradient approximation
James W. Furness, Aaron D. Kaplan, Jinliang Ning +2
The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCAN's n…
Electronic phase separation in the itinerant metamagnetic transition of SrRuO
Zhiqiang Mao, Meng Zhou, Joe Hooper +2
Triple-layered ruthenate SrRuO shows a first-order itinerant metamagnetic transition for in-plane magnetic fields. Our experiments revealed rather surprising behavio…