Paolucci Research Group

Computational Catalysis

University of Virginia, Chemical Engineering Department
Recent News

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

November 2020: Keka Mandal ( https://youtu.be/6Gpp7t6sU0g ) and Karl Westendorff ( https://www.youtube.com/watch?v=gL6O9pFb5fk&feature=youtu.be ) 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

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

L.U. Yoon, M.R. Alpert, H. Luo, M.I. Schapowal, E. Holmgren, G.M. Geise, C. Paolucci, 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, (2020), 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), DOI:10.1021/acscatal.0c03585

C. Paolucci, J. R. Di Iorio, W. F. Schneider, 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, 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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Group Meetings