6 citations · 7 across the 6 of their papers we have counts for
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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…
Cooperative CO capture via oxalate formation on metal-decorated graphene
Inioluwa Christianah Popoola, Benjamin Xu Shi, Fabian Berger +5
CO capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO emissions. However, significant gaps rem…
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia +6
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principl…
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
Benjamin X. Shi, David J. Wales, Angelos Michaelides +1
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale reso…