3 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2024
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…
physics.comp-ph2024
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…