11 citations · 20 across the 10 of their papers we have counts for
5 papers · 1 filter
Practical and accurate density functionals for transition-metal heterogeneous catalysis
Benjamin X. Shi, Timothy C. Berkelbach
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorpti…
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
Benjamin X. Shi, Kristina M. Herman, Flaviano Della Pia +5
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional material…
Nuclear quantum effects induce superionic proton transport in nanoconfined water
Pavan Ravindra, Xavier R. Advincula, Benjamin X. Shi +3
Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulati…
Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT
Benjamin X. Shi, Rebecca J. Nicholls, Jonathan R. Yates
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods f…
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…