Publications

[33] Hongliang Xin, John R Kitchin, Núria López, Neil M Schweitzer, Milad Abolhasani, Nongnuch Artrith, Líney Árnadóttir, Kamal Choudhary, Rui Ding, Anatoly I Frenkel, Joseph A Gauthier, Bryan R Goldsmith, Amir Barati Farimani, Lars C Grabow, GT Kasun Kalhara Gunasooriya, Guoxiang Hu, Tyler R Josephson, Heather J Kulik, Ritesh Kumar, Teodoro Laino, Hao Li, Xiao-Yan Li, Wanlu Li, Suljo Linic, Chong Liu, Cong Liu, Fudong Liu, Mingjie Liu, Piao Ma, Andrew J Medford, Sukrit Mukhopadhyay, Pengfei Ou, Christopher Paolucci, Jiayu Peng, Cory Phillips, Marc D Porosoff, Long Qi, Andrew S Rosen, Shijing Sun, Tibor Szilvási, Johannes Voss, Siwen Wang, Xiaonan Wang, Kirsten Winther, Qin Wu, Di Zhang, Zisheng Zhang "Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines and A Publication Checklist" , Chem. Catal., (2026). DOI:10.26434.chemrxiv.15001239/v1

[32] David Flaherty, Yongwoo Kim, Asanka Wijerathne, Mohan Shankar, Jieun Lee, Enrico Tusini, Adam Hoffman, Simon Bare, Xue Chen, Christopher Paolucci "Ammonia Mobilizes Cobalt Ions in Zeolites to Form Dimeric Active Sites for Ethane Activation" , (2026). DOI:10.212o3/rs.3rs-9361657/v1

[31] Deepak Sonawat, Mohan J Shankar, Asanka Wijerathne, Matthew D Edgar, Christopher Paolucci, Siddarth H Krishna "Intraporous Liquid Water Stabilizes PdCu/Zeolite Catalysts for Wacker Oxidation of Ethylene" , ACS Catal., (2025) 16, 1, 792-805. DOI:10.1021/acscatal.5c07710

[30] Brandon K Bolton, Asanka Wijerathne, Joanna M Rosenberger, Sanghyun Ahn, William A Swann, Andrew Bean Getsoian, Christina W Li, Christopher Paolucci, Rajamani Gounder "Experimental Assessments and Kinetic Models of Palladium Nanoparticle Sintering Behavior on Alumina Supports" , J. Phys. Chem. C, (2025) 129, 47. DOI:10.1021/acs.jpcc.5c05313

[29] Brandon K Bolton, Asanka Wijerathne, Joanna M Rosenberger, Sanghyun Ahn, William A Swann, Andrew Bean Getsoian, Christina W Li, Christopher Paolucci, Rajamani Gounder "Experimental Assessments and Kinetic Models of Palladium Nanoparticle Sintering Behavior on Alumina Supports" , J. Phys. Chem. C, (2025) 129, 47. DOI:10.1021/acs.jpcc.5c05313

[28] Rachel Dziatko, Meagan Phister, Xubo Wang, Karl Westendorff, Ashley Conley, Yuqi Song, Luke O'Connor, Neal Haldar, Kevin Stone, Christopher Paolucci, Joshua Choi, Lan Cheng, Gaurav Giri, Arthur Bragg "Singlet-Fission Dynamics Modified through Templated Organic Semiconductor Crystallization" , ChemRxiv, (2025) 2025, 1113. DOI:10.26434/chemrxiv-2025-p7sc7-v2

[27] Peter N Njoroge, Bjørn Gading Solemsli, Asanka Wijerathne, Izar Capel Berdiell, Agnieszka Seremak, Mario Chiesa, Yu-Kai Liao, Beatrice Garetto, Nishant Patel, Karoline Kvande, Elisa Borfecchia, Christopher Paolucci, Unni Olsbye, Pablo Beato, Stian Svelle, Sebastian Prodinger "Influence of Aluminum Distribution in Cu-MOR Systems on Methane-to-Methanol Conversion: A Combined Experimental and Theoretical Study" , J. Phys. Chem. C, (2025) 129, 44, 20044-20056. DOI:10.1021/acs.jpcc.5c06045

[26] Rohil Daya, Mi-Young Kim, Lai Wei, Unmesh Menon, Hongmei An, and Christopher Paolucci. "Influence of Temperature, Water, and Dioxygen on the Interconversion of Monomeric and Dimeric Cu Configurations in Cu-SSZ-13" , ACS Catalysis, (2025) 15, 13630-13644. DOI:10.1021/acscatal.5c02958

[25] Ching-Tien Chen, Anna Sviripa, Sugandha Verma, Christopher Paolucci, and David W. Flaherty. "Reactions of Surface Peroxides Contribute to Rates and Selectivities for C2H4 Epoxidation on Silver" , ACS Catalysis, (2025) 15, 2, 1387-1398. DOI:10.1021/acscatal.4c06945

[24] Ephraiem S. Sarabamoun, Pramod Aryal, Jonathan M. Bietsch, Maurice Curran, Sugandha Verma, Grayson Johnson, Lucy U. Yoon, Amelia G. Reid, Esther H. R. Tsai, Charles W. Machan, Christopher Paolucci, Guijun Wang, Joshua J. Choi. "Photoluminescence Switching in Quantum Dots Connected with Carboxylic Acid and Thiocarboxylic Acid End-Group Diarylethene Molecules" , J. Phys. Chem. C, (2024) 128, 48, 20599-20608. DOI:10.1021/acs.jpcc.4c04978

[23] L. Warring, K.S. Westendorff, M.T. Bennett, K. Nam, B.M. Stewart, D.A. Dickie, C. Paolucci, T.B. Gunnoe, and R.J. Gilliard. "Carbodicarbene-Stibenium Ion-Mediated Functionalization of C(sp3)–H and C(sp)–H Bonds" , Angewandte Chemie, (2024) In Press. DOI:10.1002/anie.202415070

[22] K. Mamedov, A. Shrestha, C.A. Whitcomb, C. Paolucci, and R.J. Davis. "Influence of Domain Size and Support Composition on the Reducibility of SiO2 and TiO2 Supported Tungsten Oxide Clusters" , J. Phys. Chem. C, (2024) 128, 33. DOI:10.1021/acs.jpcc.4c03652

[21] K. Mandal, P. Rani, Y.R. Chen, A. Wijerathne, K. Nam, K. Meena, D.A. Kiani, R. Daya, W.S. Epling, and C. Paolucci. "Impact of sulfur exposure on high-temperature Cu speciation in SSZ-13 Zeolites" , Applied Catalysis B: Environment and Energy, (2024) 358. DOI:10.1016/j.apcatb.2024.124361

[20] Jayaraman, A., Wijerathne, A., Mandal, K., Gounder, R., and Paolucci, C. "Thermodynamics and kinetics of interconversion between platinum nanoparticles and cations in zeolites" , Journal of Catalysis, (2024) 434, 115507. DOI:10.1016/j.jcat.2024.115507

[19] Whitcomb, C.A., Shrestha, A., Paolucci, C., and Davis, R.J. "Low temperature CO oxidation over Rh supported on N-doped carbon" , Catal. Sci. Technol., (2024) 24, 2479-2488. DOI:10.1039/D3CY01518A

[18] A. Wijerathne, A. Sawyer, R. Daya, and C. Paolucci. "Competition between Mononuclear and Binuclear Copper Sites across Different Zeolite Topologies" , JACS Au, (2024) 4,1, 197-215. DOI:10.1021/jacsau.3c00632

[17] S.P.S Solanki, M. Ambast, A. Gupta, C. Paolucci, M.P. Harold and L. C. Grabow. "Complete Mechanism for NOx Adsorption and Release on Atomically Dispersed Palladium in Pd-CHA" , ACS EST Engg, (2024) 4,1, 209-220. DOI:10.1021/acsestengg.3c00315

[16] Conley, A. M., Dziatko, R. A., Westendorff, K. S., Sviripa, A., Guthrie, S. M., Chen, Z., Stone, K. H., Bragg, A. E., Paolucci, C., Choi, J. J., Giri, G. "Enhancing Organic Semiconductor Molecular Packing Using Perovskite Interfaces to Improve Singlet Fission" , Adv. Funct. Mater., (2023) 2303232. DOI:10.1002/adfm.202303232

[15] S. Marino, L. Wai, M. Cortes-Reyes, Y. Cheng, P. Laing, G. Cavataio, C. Paolucci, and W. Epling. "Rhodium Catalyst Structural Changes during, and Their Impacts on the Kinetics of, CO Oxidation" , JACS Au, (2023) 3, 459–467. DOI:10.1021/jacsau.2c00595

[14] C. Whitcomb, A. Sviripa, M.I. Schapowal, K. Mamedov, R.R. Unocic, C. Paolucci, and R.J. Davis. "Mechanistic Insights on the Low-Temperature Oxidation of CO Catalyzed by Isolated Co Ions in N-Doped Carbon" , ACS Catalysis, (2022) 12, 15529–15540. DOI:10.1021/acscatal.2c04380

[13] T.M. Lardinois, K. Mandal, V. Yadav, A. Wijerathne, B.K. Bolton, H. Lippie, C. Paolucci, and R. Gounder. "Kinetic and Thermodynamic Factors Influencing Palladium Nanoparticle Redispersion into Mononuclear Pd(II) Cations in Zeolite Supports" , Journal of Physical Chemistry C, (2022) 126 (19), 8337-8353. DOI:10.1021/acs.jpcc.2c01613

[12] C. Liu, D.P. Wijewardena, A. Sviripa, D.W. Flaherty, and C. Paolucci. "Computational and Experimental Insights into Reactive Forms of Oxygen Species on Dynamic Ag Surfaces under Ethylene Epoxidation Conditions" , Journal of Catalysis, (2022) 405, 445-461. DOI:10.1016/j.jcat.2021.11.031

[11] D.T. Bregante, L.N. Wilcox, C. Liu, C. Paolucci, R. Gounder, and D.W. Flaherty. "Dioxygen Activation Kinetics over Distinct Cu Site Types in Cu-CHA Zeolites" , ACS Catalysis, (2021) 11, 11873-11884. DOI:10.1021/acscatal.1c03471

[10] A. Shrestha, X. Gao, J.C. Hicks, and C. Paolucci. "Nanoparticle Size Effects on Phase Stability for Molybdenum and Tungsten Carbides" , Chemistry of Materials, (2021), 33 (12), 4606-4620. DOI:10.1021/acs.chemmater.1c01120

[9] G. Brezicki, J. Zheng, C. Paolucci, R. Schlögl, and R. J. Davis. "Effect of the Co-cation on Cu Speciation in Cu-Exchanged Mordenite and ZSM-5 Catalysts for the Oxidation of Methane to Methanol" , ACS Catalysis, (2021), 11, 4973–4987. DOI:10.1021/acscatal.1c00543

[8] K. Westendorff, C. Paolucci, and G. Giri. "Polymer-Induced Polymorphism in a Zn-Based Metal Organic Framework" , Chemical Communications, (2021), 57 (7), 887–890. DOI:10.1039/D0TC04257A

[7] L.U. Yoon, M.R. Alpert, H. Luo, M.I. Schapowal, E. Holmgren, G.M. Geise, C. Paolucci, and J.J. Choi. "The Impact of Cation and Anion Pairing in Ionic Salts on Surface Defect Passivation in Cesium Lead Bromide Nanocrystals" , Journal of Materials Chemistry C, (2021), 9 (3), 991–999. DOI:10.1039/D0TC04257A

[6] K. Mandal, Y. Gu, K.S. Westendorff, S. Li, J.A. Pihl, L.C. Grabow, W.S. Epling, and C. Paolucci. "Condition-Dependent Pd Speciation and NO adsorption in Pd/Zeolites" , ACS Catalysis, (2020), 10 (21), 12801–12818. DOI:10.1021/acscatal.0c03585

[5] C. Paolucci, J. R. Di Iorio, W. F. Schneider, and R. Gounder. "Solvation and Mobilization of Copper Active Sites in Zeolites by Ammonia: Consequences for the Catalytic Reduction of Nitrogen Oxides", Accounts of Chemical Research, (2020), 53 (9), 1881–1892. DOI:10.1021/acs.accounts.0c00328

[4] R. Flores, C. Paolucci, K. Winther, A. Jain, J.A.G. Torres, M. Aykol, J. Montoya, J.K. Nørskov, M. Bajdich, and T. Bligaard. "Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction", Chemistry of Materials, (2020), 32 (13), 5854-5863. DOI:10.1021/acs.chemmater.0c01894

[3] G. Brezicki, J.D. Kammert, T.B. Gunnoe, C. Paolucci, and R.J. Davis. "Insights into the Speciation of Cu in the Cu-H-Mordenite Catalyst for the Oxidation of Methane to Methanol", ACS Catalysis, (2019), 9(6), 5308-5319.

[2] A.J. Shih, I. Khurana, H. Li, J. González, A. Kumar, C. Paolucci, T.M. Lardinois, C.B. Jones, J.D.A. Caballero, K. Kamasamudram, A. Yezerets, W.N. Delgass, J.T. Miller, A.L. Villa, W.F. Schneider, R. Gounder, and F.H. Ribeiro. "Spectroscopic and kinetic responses of Cu-SSZ-13 to SO2 exposure and implications for NOx selective catalytic reduction", Applied Catalysis A: General, (2019), 574, 122-131.

[1] H. Li, C. Paolucci, I. Khurana, L.N. Wilcox, F. Göltl, J.D. Albarracin-Caballero, A.J. Shih, F.H. Ribeiro, R. Gounder, and W.F. Schneider. "Consequences of exchange-site heterogeneity and dynamics on the UV-visible spectrum of Cu-exchanged SSZ-13", Chemical Science, (2019), 10 (8), 2373-2384.