Simuck F. Yuk

United States Military Academy — United States

Materials Science · Physical Sciences

18h-index1.2kcitations48works8.52yr avg
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Research Topics

Catalytic Processes in Materials Science(10), Electrocatalysts for Energy Conversion(9), Machine Learning in Materials Science(8), Advanced Chemical Physics Studies(6), Catalysis for Biomass Conversion(6)

Publications48 total

Editorial for Special Issue: Applied Materials and Interfaces Research at the United States Military Academy in Celebration of the 250th Birthday of US Army
ACS Applied Materials & Interfaces·2026
Protonation dynamics of confined ethanol–water mixtures in H-ZSM-5 from machine learning-driven metadynamics
RWTH Publications (RWTH Aachen)·2026Open Access
Protonation dynamics of confined ethanol–water mixtures in H-ZSM-5 from machine learning-driven metadynamics
Journal of Catalysis·2025Open Access
Polyphenol–Mediated Peptide Assembly Modulates Melittin Toxicity: A Structure–Activity Strategy for Neutralizing the Interface Affinity of Pore–Forming Toxins to Cell Membranes
ACS Applied Materials & Interfaces·2025Open Access
Integrating Electronic Structure Theory Calculations with Python and Cheminformatics Tools
Journal of Chemical Education·2025· 1 cited
BPS2025 - Structural influence of polyphenols on the cytotoxicity of a pore-forming agent
Biophysical Journal·2025· 1 cited
Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics
SSRN Electronic Journal·2025Open Access
A comprehensive review of lithium-ion battery components degradation and operational considerations: a safety perspective
Energy Advances·2025· 31 citedOpen Access
Rheological, electrochemical, and microstructural properties of graphene oxides as flowable electrodes for energy storage applications
RSC Advances·2025· 2 citedOpen Access
Augmented and Cloud Computing With Chemical Process Simulators
Software Practice and Experience·2024Open Access
Spectroscopic and mechanistic surface studies of noble metal hydride cluster synthesis on graphene oxide for hydrogen storage
Surfaces and Interfaces·2024
Modality-Tunable Exfoliated N-Doped Graphene as Effective Electrolyte Additive for High-Performance Lithium–Sulfur Batteries
ACS Applied Materials & Interfaces·2024· 8 cited
Putting error bars on density functional theory
Scientific Reports·2024· 25 citedOpen Access
Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects
Journal of the American Chemical Society·2024· 59 citedOpen Access
Putting error bars on density functional theory dataset
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)·2024Open Access
Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane
ACS Catalysis·2023· 29 citedOpen Access
Assessing entropy for catalytic processes at complex reactive interfaces
Annual reports in computational chemistry·2022· 1 citedOpen Access
Impact of functional groups on the electrocatalytic hydrogenation of aromatic carbonyls to alcohols
Catalysis Today·2021· 10 citedOpen Access
<i>Ab initio</i> molecular dynamics with enhanced sampling in heterogeneous catalysis
Catalysis Science & Technology·2021· 86 citedOpen Access
Environment of Metal–O–Fe Bonds Enabling High Activity in CO<sub>2</sub> Reduction on Single Metal Atoms and on Supported Nanoparticles
Journal of the American Chemical Society·2021· 81 citedOpen Access
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Frequent Co-authors

Roger Rousseau(19), Vassiliki‐Alexandra Glezakou(18), Mal‐Soon Lee(16), Manh‐Thuong Nguyen(12), Valentino R. Cooper(12), Greg Collinge(8), Difan Zhang(6), Oliver Y. Gutiérrez(5), Ying Wai Li(5), Enoch A. Nagelli(5), Sneha A. Akhade(4), Udishnu Sanyal(4), Markus Eisenbach(4), F. John Burpo(4), Jaron T. Krogel(4), Aravind Asthagiri(4), Juan A. Lopez‐Ruiz(3), Katherine Koh(3), Jamie D. Holladay(3), GiovanniMaria Piccini(3)