H. Shaun Kwak

Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr₂O₃ Catalyst

Yun Kyung Shin, H. Shaun Kwak, Alex V. Vasenkov et al. · ACS Catalysis · 2015 · 193 citations

Materials Science, Oxygen Reduction Reaction, Chemical Engineering +12

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

Yun Kyung Shin, H. Shaun Kwak, Chenyu Zou et al. · The Journal of Physical Chemistry A · 2012 · 94 citations

Engineering, Mechanical Engineering, Material Simulation +19

First-Principles Study of Confinement Effects on the Raman Spectra of Si Nanocrystals

Khoong Hong Khoo, A. T. Zayak, H. Shaun Kwak et al. · Physical Review Letters · 2010 · 68 citations

Engineering, Surface-enhanced Raman Scattering, Si Nanocrystals +16

Multifaceted peptide assisted one-pot synthesis of gold nanoparticles for plectin-1 targeted gemcitabine delivery in pancreatic cancer

Krishnendu Pal, Farah Al-suraih, Roberto González-Rodríguez et al. · Nanoscale · 2017 · 66 citations · Full text

Advancing material property prediction: using physics-informed machine learning models for viscosity

Alex K. Chew, Matthew Sender, Zachary Kaplan et al. · Journal of Cheminformatics · 2024 · 60 citations · Full text