Thomas P. Senftle

The ReaxFF reactive force-field: development, applications and future directions

Thomas P. Senftle, Sungwook Hong, Md Mahbubul Islam et al. · npj Computational Materials · 2016 · 2.2K citations · Full text

Engineering, Mechanical Engineering, Material Simulation +18

Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO₂ Capture

Burcu Gurkan, Brett F. Goodrich, Elaine M. Mindrup et al. · The Journal of Physical Chemistry Letters · 2010 · 435 citations

Structure Sensitivity of Pd Facets for Enhanced Electrochemical Nitrate Reduction to Ammonia

Jeonghoon Lim, Chun-Yen Liu, Jinho Park et al. · ACS Catalysis · 2021 · 387 citations

Engineering, Nanoheterogeneous Catalysis, Nanocatalysis +18

Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning

Nolan J. O’Connor, A. S. M. Jonayat, Michael J. Janik et al. · Nature Catalysis · 2018 · 374 citations

Materials Science, Engineering, Natural Sciences +9

Dynamic structural evolution of iron catalysts involving competitive oxidation and carburization during CO ₂ hydrogenation

Jie Zhu, Peng Wang, Xiaoben Zhang et al. · Science Advances · 2022 · 254 citations · Full text