Contact Information


Dr. Jingyun Ye is currently an Assistant Professor in the Department of Chemistry & Biochemistry at Duquesne University. She received her B.S and Ph. D. degree in Chemical Engineering at Tianjin University, where her graduate research focused on theoretical and experimental study In2O3 for CO2 hydrogenation to methanol. She started as a postdoctoral research associate with Prof. Karl Johnson at University of Pittsburgh in 2014 and her research focused on computational design and screening of stratified functional nanoporous materials for CO2 capture and conversion. In 2016, she transferred to University of Minnesota and worked with Prof. Donald G. Truhlar, Prof. Laura Gagliardi and Prof. Christopher J. Cramer. Her research at University of Minnesota focuses on computational study of the structure and reaction mechanism of the single site-metal supported on metal organic frameworks for energy related catalytic reactions, such as ethylene oligomerization, methane to methanol, alkyne to alkene. Her research have been reported by multiple medias, including C&ENScience DailyEurekalert |AAAS NewsPhys.orgNextPittsburgh News.

Google Scholar page
ORCID 0000-0003-4373-9625
Researcher ID: J-2373-2017


Postdoc, Chemistry, University of Minnesota
Postdoc, Chemical Engineering, University of Pittsburgh
Ph.D., Chemical Engineering, Tianjin University
B.S., Chemical Engineering, Tianjin University

Research Interests

• Using state-of-the-art quantum chemistry calculations and kinetic modeling to investigate the catalyst structures, reaction mechanisms, thermodynamics and kinetics of catalytic reactions at the molecular level.
• Exploring structure-function relationships to identify the physical and chemical descriptors that govern catalytic activity for large-scale computational screening, and further guide catalysts design.
• Constructing open-access DFT database and combine with big data and machine learning for the novel materials discovery.
• Developing new computational methods and models for catalysis.
Our group works on a wide range of materials including metal, metal oxides, metal complexes, zeolites, metal organic frameworks, as well as other hybrid materials for heterogeneous and homogeneous catalysis. The ultimate goal is to use computational modeling to study, predict and design multi-functional materials for the applications relating to energy and environment, such as CO2 capture and conversion, natural gas conversion, polymerization and
green energy generation.


A Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces
Jingyun Ye*, and Donald G. Truhlar*
J. Am. Chem. Soc. 2022, 144, 28, 12850-12860. (DOI:

Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu on UiO-66
Jingyun Ye*, Matthew Neurock, Donald G. Truhlar*
J. Phy. Chem. C. 2022, 126, 31, 13157-13167. (DOI:

Advances in Studies of Structural Effect of the Supported Ni Catalyst for CO2 Hydrogenation: from Nanoparticle to Single Atom Catalyst
Zhitao Zhang, Chenyang Shen, Kaihang Sun, Xinyu Jia, Jingyun Ye,* Chang-jun Liu*
J. Mater. Chem. A, 2022, 10, 5792-5812. (DOI:

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol
Yifeng Zhu, Jian Zheng, Jingyun Ye, Yanran Cui, Katherine Koh, Libor Kovarik, Donald M. Camaioni, John Fulton, Donald G. Truhlar, Matthew Neurock, Christopher J. Cramer, Oliver Y. Gutiérrez, Johannes A. Lercher
Nat. Commun. 2020, 11: 5849.(DOI:

Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of NU-1000 Metal-Organic Framework
J. Zheng, J. Ye, M. A. Ortuño, J. L. Fulton, O. Y. Gutiérrez, D. M. Camaioni, R. K. Motkuri, Z. Li, T. E. Webber, B. L. Mehdi, N. D. Browning, R. L. Penn, O. K. Farha, J. T. Hupp, D. G. Truhlar, C. J. Cramer, J. A. Lercher
J. Am. Chem. Soc. 2019, 141, 9292-9304 (DOI:

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework
J. Ye, C. J. Cramer, D. G. Truhlar
J. Phys. Chem. C 2018, 122, 26987-26997 (DOI:

Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes
S. P. Desai, J. Ye, J. Zheng, M. S. Ferrandon, T. E. Webber, A. E. Platero-Prats, J. Duan, P. Garcia-Holley, D. M. Camaioni, K. W. Chapman, M. Delferro, O. K. Farha, J. L. Fulton, L. Gagliardi, J. A. Lercher, R. L. Penn, A. Stein, C. C. Lu
J. Am. Chem. Soc. 2018, 140, 15309-15318 (DOI:

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation
J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu
ACS Catal. 2018, 8, 4955-4968 (DOI:

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization
J. Ye, L. Gagliardi, C. J. Cramer, D. G. Truhlar
J. Catal. 2018, 360, 160-167 (DOI:

Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization
J. Ye, L. Gagliardi, C. J. Cramer, D. G. Truhlar
J. Catal. 2017 354, 278-286 (DOI:

Screening the activity of Lewis pairs for hydrogenation of CO2
J. Ye, B. Y. Yeh, R. A. Reynolds, J. K. Johnson
Mol. Simul. 2017, 43, 821-827 (DOI:

Design of Lewis pair-functionalized metal organic frameworks for CO2 hydrogenation
J. Ye, J. K. Johnson
ACS Catal. 2015, 5, 2921-2928 (DOI:

Active oxygen vacancy site for methanol synthesis from CO2 hydrogenation on In2O3 (110): A DFT study
J. Ye, C. Liu, D. Mei, Q. Ge
ACS Catal. 2013, 3, 1296-1306 (DOI: