Paolucci Research Group

Computational Catalysis

University of Virginia, Chemical Engineering Department
Recent News

May 2021: Congratulations to Karl Westendorff, Peter Sepulveda, and William McDevitt on their graduation! We wish them all the best as Peter joins his new position at Appian, and Karl and William go on to pursue PhD at MIT and Masters in Data Science at UVA, respectively.

March 2021: Congratulations to Anupama Jayaraman and Keka Mandal on winning the Double Hoo award! ( )

December 2020: Congratulations to Anukriti Shrestha, Anna Sviripa and Asanka Wijerathne on passing their qualifying exams!

November 2020: Keka Mandal ( ) and Karl Westendorff ( ) presented at the 2020 AIChE Annual Meeting.

May 2020: Congratulations to Michael Schapowal, Amna Tahir, and Jonathan Zheng on their graduation! We wish them the best as Michael and Amna start their new positions at DC Energy and Northrop Grumman, respectively, and as Jonathan goes on to pursue his PhD at MIT.

May 2020: Congratulations to Xutao Gao on defending his master's thesis! We wish him the best as he goes on to pursue his PhD at the University of Hong Kong, China.

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Recent Publications

A. Shrestha, X. Gao, J.C. Hicks, and C. Paolucci, "Nanoparticle Size Effects on Phase Stability for Molybdenum and Tungsten Carbides", Chem. Mater., (2021) DOI:10.1021/acs.chemmater.1c01120

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 Catal., (2021), 11 4973-4987 DOI:10.1021/acscatal.1c00543

D. Bregante, L. Wilcox, C. Liu, C. Paolucci, R. Gounder, and D. Flaherty, "Dioxygen Activation Kinetics over Distinct Cu Site Types in Cu-CHA Zeolites", ChemRxiv, (2021)

K. Westendorff, C. Paolucci, and G. Giri, "Polymer-Induced Polymorphism in a Zn-Based Metal Organic Framework ", Chem. Commun., (2021), 57 (7) 887–889 DOI:10.1039/D0TC04257A

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", J. Mater. Chem. C, (2021), 9 (3) 991–999 DOI:10.1039/D0CC07631G

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

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", Acc. Chem. Res., (2020), 53 (9) 1881–1892 DOI:10.1021/acs.accounts.0c00328

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

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