Author

Bo-Wen Deng

3 papers indexed here

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Open access Oct 2026

Strain-Controlled Pt Single-Atom Catalysts on Crumpled MXene Supports for Highly Active Hydrogen Evolution.

Strain engineering offers a powerful means to regulate the electronic structure and catalytic behavior of active metal sites, yet a general framework linking strain to electrocatalytic performance remains elusive beyond the conventional d-band model. Here we report crumpled double-transition-metal MXene nanosheets (Mo2...

Xiao-Min Chen, Ding Yuan, Chao Rong et al. · Advances in Materials · 0 citations

Preprint Aug 2026

Universal Thermodynamic Interatomic Potentials for Crystalline Materials

Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensemble averages. We introduce the thermodynamic interatomic potential (TIP), which extends an interatomic potential from its static energy to a...

Juno Nam, Bo-Wen Deng, Xiaochen Du et al. · 0 citations

Aug 2026

MLIP-Enhanced Thermochemistry Predictions across Organic Chemical Space

This work presents thermoMLIP, a machine-learning-interatomic-potential-based workflow for efficient conformer optimization and thermochemistry prediction across the organic chemical space that achieves near-DFT accuracy at a fraction of the computational cost.

Bo-Wen Deng, T. Stuyver · Journal of Chemical Theory a... · 0 citations