Dr. Simuck F. Yuk, PhD Assistant Professor Chemistry & Life Science simuck.yuk [at] westpoint.edu About Education Research & Publications Dr. Simuck F. Yuk is an assistant professor of Chemical Engineering in the Department of Chemistry and Life Science. He received his Ph.D. in chemical engineering at Ohio State University in 2015, under the supervision of Prof. Aravind Asthagiri, where his studies mainly focused on understanding the enantiospecificity of naturally chiral metal surfaces supported on oxide substrates. Dr. Yuk worked as a postdoctoral researcher with Dr. Valentino R. Cooper at Oak Ridge National Laboratory from 2015 to 2017, investigating the relative phase stability in complex oxides, and with Dr. Roger Rousseau and Dr. Vassiliki-Alexandra Glezakou at Pacific Northwest National Laboratory from 2018 to 2020, pursuing theoretical investigation of microporous and oxide systems at an atomistic level. Dr. Yuk teaches General Chemistry I, II, and core chemical/bio engineering courses. He is a member of the American Institute of Chemical Engineers (AIChE) and the American Chemical Society (ACS). He leads a computational group of research cadets, exploring the physical, chemical, and catalytic properties of 2D and 3D nanomaterials in the application of renewable energy technologies. Dr. Yuk also advises cadets as a Company Academic Counselor (CAC) and a Department Academic Counselor (DAC) for the Chemical Engineering program. Ph.D., Chemical Engineering - Ohio State UniversityB.S., Chemical Engineering - Purdue University Research Interests Surface science and catalysis Current Research Dr. Yuk is interested mainly in exploring structure-property relationships of novel multifunctional materials, specifically in the renewable energy fields including catalysis, two-dimensional systems, and solid/liquid interfaces. His research expertise lies in applying ab initio quantum chemistry methods, including density functional theory (DFT), molecular dynamics (MD), and beyond. His research has delved into the thermodynamic and kinetic properties of metal and metal oxide-based catalysts, dissecting the physical and chemical processes that govern their reactivity and selectivity. Furthermore, he has extensive experience in studying the conversion reaction mechanisms of organic molecules and identifying the key functionalities tunable to develop new catalytic materials. Selected Publications Stephen C. Purdy, Gregory Collinge, Junyan Zhang, Shivangi N. Borate, Kinga A. Unocic, Qiyuan Wu, Evan C. Wegener, A. Jeremy Kropf, Nohor River Samad, Simuck F. Yuk, Difan Zhang, Susan Habas, Theodore R. Krause, James W. Harris, Mal-Soon Lee, Vassiliki-Alexandra Glezakou, Roger Rousseau, Andrew D. Sutton, and Zhenglong Li. Dynamic copper site redispersion through atom trapping in zeolite defects. Journal of the American Chemical Society, 2024, 146(12), 8280-8297.Jinshu Tian, Gregory Collinge, Simuck F. Yuk, Jindong Lin, Wei Shao, Vassiliki-Alexandra Glezakou, Mal-Soon Lee, Yong Wang, and Roger Rousseau. Dynamically formed active sites on liquid boron oxide for selective oxidative dehydrogenation of propane. ACS Catalysis, 2023, 13(12), 8219–8236.Loukas Kollias, Gregory Collinge, Difan Zhang, Sarah I. Allec, Pradeep Kumar Gurunathan, GiovanniMaria Piccini, Simuck F. Yuk, Manh-Thuong Nguyen, Mal-Soon Lee, Vassiliki-Alexandra Glezakou, and Roger Rousseau. “Chapter One - Assessing entropy for catalytic processes at complex reactive interfaces.” Annual Reports in Computational Chemistry, 2022, 18, 3-51.Sneha A. Akhade, Mal-Soon Lee, Laura C. Meyer, Simuck F. Yuk, Manh-Thuong Nguyen, Udishnu Sanyal, Jonathan D. Egbert, Oliver Y. Gutiérrez, Vassiliki-Alexandra Glezakou, and Roger Rousseau. “Impact of functional groups on the electrocatalytic hydrogenation of aromatic carbonyls to alcohols.” Catalysis Today, 2022, 397-399, 63-68.Simuck F. Yuk, Mal-Soon Lee, Sneha A. Akhade, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, and Roger Rousseau. “First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals.” Catalysis Today, 2022, 388-389, 208-215.GiovanniMaria Piccini, Mal-Soon Lee, Simuck F. Yuk, Difan Zhang, Greg Collinge, Loukas Kollias, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, and Roger Rousseau. “Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis.” Catalysis Science & Technology, 2022, 12(1), 12-37.Yifeng Zhu, Simuck F. Yuk, Jian Zheng, Manh-Thuong Nguyen, Mal-Soon Lee, Janos Szanyi, Libor Kovarik, Zihua Zhu, Mahalingam Balasubramanian, Vassiliki-Alexandra Glezakou, John Fulton, Johannes A. Lercher, Roger Rousseau, and Oliver Y. Gutiérrez. “Environment of metal-O-Fe bonds enabling high activity in CO2 reduction on single metal atoms and on supported nanoparticles.” Journal of the American Chemical Society, 2021, 143(14), 5540–5549.Udishnu Sanyal, Simuck F. Yuk, Katherine Koh, Mal-Soon Lee, Kelsey Stoerzinger, Difan Zhang, Laura C. Meyer, Juan A. Lopez-Ruiz, Abhi Karkamkar, Jamie D. Holladay, Donald M. Camaioni, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau, Oliver Y. Gutiérrez, and Johannes A. Lercher. “Hydrogen bonding enhances the electrochemical hydrogenation of benzaldehyde in the aqueous phase.” Angewandte Chemie International Edition, 2021, 60(1), 290-296.Simuck F. Yuk, Mal-Soon Lee, Junyan Zhang, Asanga B. Padmaperuma, Zhenglong Li, Felipe Polo-Garzon, Zili Wu, Vassiliki-Alexandra Glezakou, and Roger Rousseau. “Mechanistic understanding of catalytic conversion of ethanol to 1-butene over 2D-pillared MFI zeolite.” Journal of Physical Chemistry C, 2020, 124(52), 28437-28447.Jaron T. Krogel, Simuck F. Yuk, Paul R. C. Kent, and Valentino R Cooper. “Perspectives on van der Waals density functionals: the case of TiS2.” Journal of Physical Chemistry A, 2020, 124(47), 9867-9876.