UNC Greensboro|Directory|Yirong Mo

Yirong Mo

Yirong Mo

Professor & Department Chair, Nanoscience

Dean's Office - Nanoscience and Nanoengineering

Email Address: y_mo3@uncg.edu

Phone: 336.285.2813

Curriculum Vitae

Bio & Education

Dr. Yirong Mo finished education with a PhD in Chemistry from Xiamen University, China in the end of 1992. He worked at the same University temporarily before visiting Hong Kong University of Science and Technology, Erlangen-Nuremberg University and Bonn University (as a Humboldt Fellow). In the end of 1998, he joined Prof. Jiali Gao’s group at the State University of New York at Buffalo and later University Minnesota as a postdoctoral research associate. From August 2001 to July 2002, he was a Computational Biochemist at Xencor Inc., where he worked on computational protein design. He joined WMU in the August of 2002 as an Assistant Professor and was promoted to Associate Professor in 2007 and Full Professor in 2012. In the August of 2020, he moved to the University of North Carolina at Greensboro (UNCG) as a Full Professor and Chair at the Nanoscience Department.

Research

Dr. Mo’s primary research interest concerns the development of novel theoretical and computational methods and the applications of these methods to chemical and biological problems. He has published more than 190 papers in leading chemistry journals, funded by NIH, NSF, and Keck Foundation. His major accomplishment is the proposal and development of the block-localized wave function (BLW) method, which is the simplest variant of the valence bond (VB) theory and can be used to study the bonding nature of molecules and probe the intra- or inter-molecular electron transfers. He also works on computational simulations of nano-systems and biological systems and explore the enzymatic catalysis.

Honors & Awards

  • 2021 Honoree for Faculty Excellence in Research and Creative Activity, Office of Provost, UNCG
  • 2012             CAS Faculty Achievement Award in Research and Creative Activity, WMU
  • 2011             Visiting Lecturer of the Chemistry Research Promotion Center in Taiwan
  • 2010             Emerging Scholar, Western Michigan University
  • 2001             First-Class Prize from the Ministry of Education of China
  • 1996-1997   Alexander von Humboldt Research Fellowship
  • 1996             DAAD Senior Visiting Fellowship

Publications

  1. Tingting Ma, Xubin Wang, Xinru Peng, Jiayao Li, Shiwei Yin, Yirong Mo*, and Changwei Wang*, “External Electric Field Drives the Formation of Chemical Bonds”, Chemical Science, 16, 8542-8554 (2025).
  2. Kyle I. Williamson*, Annette Gray, Kevin Yong, Jared Averitt, Kyle Nowlin, Yirong Mo, Daniel Herr, Micheal Dube, Christopher Henry, “Ionic Liquid Wear and Friction Performance Under Extreme Lunar Regolith Contamination”, Tribology Transactions, DOI: 10.1080/10402004.2025.2472686 (2025).
  3. Panesun Tukur, Yong Wei*, Yinning Zhang, Hanning Chen*, Yuewei Lin, Selena He, Yirong Mo, Jianjun Wei*, “Machine Learning-Guided Discovery of High-Entropy Perovskite Oxide Electrocatalysts via Oxygen Vacancy Engineering”, Small, 21 (21) 2501946 (2025).
  4. Manoj Wijesingha, Yirong Mo*, “Computational Study of the Electrochemical CO2 Reduction on 2D Graphitic Carbon Nitride Supported Single-Atom (Al and P) Catalysts (SACs)”, ChemPhysChem, 26 (6), e202400908 (2025). (Invited for the Special Collection “Physical Chemistry in North America”)
  5. Changyu Cao, Congjie Zhang*, Junjing Gu, Yirong Mo*, “Double-Boron Heterocyclic Carbenes: Computational Study of the Diels-Alder Reactions”, Physical Chemistry Chemical Physics, 26, 28082-28090 (2024).
  6. Xiaosheng Yan, Jinlian Cao, Huan Luo, Zhao Li, Zexing Cao, Yirong Mo, Yun-Bao Jiang*, “Heterochiral coupling to bilateral β-turn structured azapeptides bearing two remote chiral centers”, Nature Communications, 15, 9271 (2024).
  7. Huaiyu Zhang*, Qingrui Lu, Xinyu Li, Jinshuai Song, Yandong Duan, Yanli Zeng*, Yirong Mo*, “Lewis Base and Metal Cation Assisted Isomerization of Disilyne”, Organometallics, 43(18), 2104-2112 (2024).
  8. Xinru Peng, Jiayao Li, Yakun Fan, Xubin Wang, Shiwei Yin, Changwei Wang*, Yirong Mo*, “Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from the Potential Analysis and Valence Bond (VB) Computations”, Chemistry – A European Journal, 30(53), e202402008 (2024).
  9. Govindan Subramanian*, Kanika Manchanda, Yirong Mo*, Rohit Sathe, Prasad V. Bharatam, “Monovalent Cation Coordination to Model Systems and Macrocyclic Peptides”, Journal of Computational Chemistry, 45(28), 2409-2423 (2024).
  10. Kyle I. Williamson, Daniel J.C. Herr*, Yirong Mo*, “Toward Tuning the Bandgap in Meta-Substituted Fe-MOFs”, Materials Advances, 5, 6842-6852 (2024).
  11. Kyle I. Williamson, Daniel J.C. Herr*, Yirong Mo*, “Mapping the Correlations Between Bandgap, HOMO, and LUMO trends for Meta Substituted Zn-MOFs”, Journal of Computational Chemistry, 45(25), 2119-2127 (2024).
  12. Xuhui Lin*, Xiaoli Lu, Shenghui Tang, Wei Wu*, Yirong Mo*, “Multiconfigurational Actinide Nitrides Assisted by Double Möbius Aromaticity”, Chemical Science, 15, 8216-8226 (2024).
  13. Panesun Tukur, Frank Tukur, Yirong Mo, Qiangu Yan, Chaochao Dun, Jianjun Wei*, “High Entropy Oxides: New Superior Supports for Single Atom Catalysts”, Next Materials, 3, 100192 (2024).
  14. Xinru Peng, Jiayao Li, Jingshuang Dang, Shiwei Yin, Hengyan Zheng, Changwei Wang*, Yirong Mo*, “Conformational Preference of Lithium Polysulfide Clusters Li2Sx (x=4-8) in Lithium-Sulfur Batteries”, Inorganic Chemistry, 63(10), 4716–4724 (2024).
  15. Jiayao Li, Xinru Peng, Shiwei Yin, Changwei Wang*, Yirong Mo*, “Metastability of π-π Stacking between Closed-Shell Ions of Like Charges”, Chinese Journal of Structural Chemistry, 43(5), 100213 (2024). (Invited for the Special Commemoration Issue dedicated to Prof. Zhang Qianer)
  16. Pravalika Butreddy, Manoj Wijesingha, Selina Laws, Gayani Pathiraja, Yirong Mo*, Hemali Rathnayake*, “Insight into the Isoreticularity of Li-MOFs for the Design of Low-Density Solid and Quasi-Solid Electrolytes”, Chemistry of Materials, 35(23), 9857–9878 (2023).
  17. Huaiyu Zhang*, Yating Wang, Qingrui Lu, Jinshuai Song, Yandong Duan, Yanli Zeng*, Yirong Mo*, “Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion”, Chemistry – A European Journal, 29(58), e202301862 (2023) (Hot Paper)
  18. Jiayao Li, Qiuyan Feng, Changwei Wang*, Yirong Mo*, “On the Nature of Inter-Anion Coinage Bonds”, Physical Chemistry Chemical Physics, 25(22), 15371-15381 (2023).
  19. Xuhui Lin*, Wei Wu*, Yirong Mo*, “Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity”, Journal of the American Chemical Society, 145(14), 8107-8113 (2023).
  20. Huaiyu Zhang*, Yating Wang, Qingrui Lu, Jinshuai Song, Yirong Mo*, “Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)2B2(SH)2”, Chemistry – A European Journal, 29(19), e202203817 (2023).
  21. Jiayao Li, Changwei Wang*, Yirong Mo*, “Selectivity Rule of Cryptands for Anions: Molecular Rigidity and Bonding Site”, Chemistry – A European Journal, 29(16), e202203558 (2023).
  22. Zeqiong Tian, Congjie Zhang*, Zhipeng Pei, Jinxia Liang*, Yirong Mo*, “(Si and B)-heterocyclic Carbenes: A Theoretical Exploration” Molecular Systems Design & Engineering, 8(1), 85-91 (2023).
  23. Dan Fan, Juan Du, Jingshuang Dang, Changwei Wang*, and Yirong Mo* “The Strength and Selectivity of Perfluorinated Nano-Hoops and Buckybowls for Anion Binding and the Nature of Anion-π Interactions”, Journal of Computational Chemistry, 44(3), 138-148 (2023). (Invited for the Special Issue to celebrate the 75th birthday of Professor Gernot Frenking)
  24. Xinru Peng, Li Chen, Jingshuang Dang, Changwei Wang*, Yirong Mo*, “How External Electric Field Modulates the Rotation of Dipolar Dopants Inside C70: A Theoretical Interpretation with Electrostatic Shielding Effect Incorporated”, ChemNanoMat, 8(12), e202200405 (2022).
  25. Xuhui Lin*, Weiqin Tian, Wei Wu*, Yirong Mo*, “Evidence for πCHR→dM Bonding in Transition Metal Carbene Compounds (LnM=CHR) and Its Decisive Role in the α-Agostic Effect”, Physical Chemistry Chemical Physics, 24(38), 23420-23426 (2022).
  26. Xuhui Lin*, Yirong Mo*, “On the Bonding Nature in the Crystalline Tri-Thorium Cluster: Core-Shell Syngenetic σ-Aromaticity”, Angewandte Chemie International Edition, 61(37), e202209658 (2022).
  27. Yirong Mo*, David Danovich, Sason Shaik*, “The Roles of Charge Transfer and Polarization in Non-Covalent Interactions: A Perspective from Ab Initio Valence Bond Methods”, Journal of Molecular Modeling, 28(9), 274 (2022). (Invited for the special issue of Halogen Bonds)
  28. Xuhui Lin*, Yirong Mo*, “A Double Metal-Carbon Bonding Model in Transition Metal Methyl Compounds”, Inorganic Chemistry, 61(6), 2892-2902 (2022).
  29. Yue Zhang, Yirong Mo*, Zexing Cao*, “Rational Design of Main Group Metal Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for the CO2 Hydrogenation to Formic Acid”, ACS Applied Materials & Interfaces, 14(1), 1002-1014 (2022).
  30. Dan Fan, Li Chen, Changwei Wang*, Shiwei Yin*, Yirong Mo*, “Inter-Anion Chalcogen Bonds: Are They Anti-Electrostatic in Nature?”, Journal of Chemical Physics, 155(23), 23402 (2021) (Invited for the Special Topic on Nature of the Chemical Bond)
  31. Li Chen, Qiuyan Feng, Changwei Wang*, Shiwei Yin*, Yirong Mo*, “Classical Electrostatics Remains the Driving Force for Inter-Anion Hydrogen and Halogen Bonding”, Journal of Physical Chemistry A, 125(48), 10428-10438 (2021).
  32. Yazhou Li, Xuhui Lin, Fang Ma*, Yirong Mo*, “Computational Study of CO2 Reduction Catalyzed by Iron(I) Complex at Different Spin States: Cooperativity of Hydrogen Bonding and Auxiliary Group Effect”, ACS Omega, 6(47), 31971-31981 (2021).
  33. Sheeba Dawood, Surabhi Shaji, Gayani Pathiraja, Yirong Mo*, and Hemali Rathnayake*, “Molecular Magnetism in Nanodomains of Isoreticular MIL-88(Fe)-MOFs”, Physical Chemistry Chemical Physics, 23(38), 21677-21689 (2021).
  34. Li Chen, Jingshuang Dang, Juan Du, Changwei Wang*, Yirong Mo* “Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths”, Chemistry – A European Journal, 27(56), 14042-14050 (2021)
  35. Chuan-Kai Tang, Ya-Zhou Li, Fang Ma*, Zexing Cao*, Yirong Mo*, “Anti-Electrostatic Main Group Metal-Metal Bonds that Activate CO2”, Journal of Physical Chemistry Letters, 12(31), 7545-7552 (2021).
  36. Brandon Inscoe, Hemali Rathnayaki, Yirong Mo*, “The Role of Charge Transfer in Halogen Bonding”, Journal of Physical Chemistry A, 125(14), 2944-2953 (2021). (Invited for the Alexander Boldyrev Festschrift)
  37. Xuhui Lin*, Yirong Mo*, “Resonance-Assisted but Anti-Electrostatic Intramolecular Au∙∙∙H-O Hydrogen Bonding in Gold(I) Complexes: A Computational Verification”, Inorganic Chemistry, 60(1), 460-467 (2021).
  38. Congjie Zhang*, Zeqiong Tian, Wenhong Jia, Yirong Mo*, “Rational Design of Porous Organic Molecules (POMs) Based on B-Heterocyclic Carbenes”, Molecular Systems Design & Engineering, 6(2), 132-138 (2021).
  39. Chuan-Kai Tang, Ya-Zhou Li, Zhong-Jun Zhou, Fang Ma*, Yirong Mo*, “Metalloradical Complex Co-C•Ph3 Catalyzes the CO2 Reduction in Gas Phase: A Theoretical Study”, Physical Chemistry Chemical Physics, 23(2), 1392-1400 (2021).
  40. Yuwei Zhang, Caiyun Zhang, Yirong Mo*, Zexing Cao*, “Planar Tetracoordinate Silicons in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational Study”, Chemistry – A European Journal, 27, 1402-1409 (2021)
  41. Juan Du, Changwei Wang*, Shiwei Yin*, Wenliang Wang*, Yirong Mo*, “Resonance-Assisted/Impaired Anion-π Interaction: Towards the Design of Novel Anion Receptors”, RSC Advances, 10, 36181-36191 (2020)
  42. Huiyu Zhang*, Rui Yuan, Jinshuai Song, Xiaoyan Li, Yanli Zeng*, Yirong Mo*, “The Side-On versus End-On Binding Modes Between Metal Cations and (NHC)Al≡Al(NHC)”, Organometallics, 39(17), 3240-3249 (2020)

  1. Lin, X., Wu, W., Mo, Y.*, “A Theoretical Perspective of Agostic Interactions in Early Transition Metal Compounds”, Coordination Chemistry Review, 419, 213401 (2020).
  2. Zhang, H., Yuan, R., Wu, W., Mo, Y.*, “Two Push-Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds”, Chemistry A European Journal, 26(12), 2619-2625 (2020). (Listed as a Hot Paper with a Cover)
  3. Lin, X., Wu, W., Mo, Y.*, “How Resonance Modulates Multiply Hydrogen Bonding in Self-Assembled Systems”, Journal of Organic Chemistry, 84(22), 14805-14815 (2019).
  4. Wang, C.*, Mo, Y.*, “Classical Electrostatic Interaction Is the Origin for Blue-Shifting Halogen Bonds”, Inorganic Chemistry, 58(13), 8577-8586 (2019).
  5. Lin, X., Wu, W., Mo, Y.*, “Agostic Interactions in Early Transition Metal Complexes: Roles of Hyperconjugation, Dispersion and Steric Effect”, Chemistry A European Journal, 25(26), 6591-6599 (2019).
  6. Lin, X., Jiang, X., Wu, W., Mo, Y.*, “Induction, Resonance and Secondary Electrostatic Interaction on Hydrogen Bonding in the Association of Amides and Imides”, Journal of Organic Chemistry, 83(21), 13446-13453 (2018)
  7. Zhang, H., Cao, Z., Wu, W., Mo, Y.*, “The Transition-Metal-Like Behavior of B2(NHC)2 in the Activation of CO: HOMO-LUMO Swap Without Photoinduction”, Angewandte Chemie International Edition, 57(40), 13076-13081 (2018).
  8. Lin, X., Jiang, X., Wu, W., Mo, Y.*, “A Direct Proof of the Resonance-Impaired Hydrogen Bond (RIHB) Concept”, Chemistry A European Journal, 24(5), 1053-1056 (2018). (Listed as a Hot Paper)
  9. Wang, C.*, Fu, Y., Zhang, L., Danovich, D., Shaik, S.*, Mo, Y.*, “Hydrogen- and Halogen-Bonds Between Ions of Like Charges: Are They Anti-Electrostatic in Nature?”, Journal of Computational Chemistry, 39(9), 481-487 (2018).
  10. Jiang, X., Zhang, H., Wu, W., Mo, Y., “A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding (IMHB)”, Chemistry A European Journal, 23(66), 16885-16891 (2017).
  11. Wang, C., Danovich, D., Shaik, S., Mo, Y., “Halogen Bonds in Novel Polyhalogen Monoanions”, Chemistry A European Journal, 23(36), 8719-8728 (2017). (Listed as a Hot Paper)
  12. Wang, C., Danovich, D., Shaik, S., Mo, Y., “A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds”, Journal of Chemical Theory and Computation, 13(4), 1626-1637 (2017).
  13. Mo, Y., Zhang, H., Su, P., Jarowski, P. D., Wu, W., “Intramolecular Multi-Bond Strain: The Unrecognized Side of the Dichotomy of Conjugated Systems”, Chemical Science, 7(9), 5872-5878 (2016). (Reported by Chemistry World in the June of 2016 with the title “As Easy As p”)
  14. Seitz, C., Zhang, H., Mo, Y., Karty, J. M., “Why Do Enolate Anions Favor O-Alkylation Over C-Alkylation in the Gas Phase? The Roles of Resonance and Field/Inductive Effects in the Gas-Phase SN2 Reaction Between the Acetaldehyde Enolate Anion and Methyl Fluoride”, Journal of Organic Chemistry, 81(9), 3711-3719 (2016).
  15. Zhang, H., Wu, W., Ahmed, B. M., Mezei, G., Mo, Y., “Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origins”, Chemistry A European Journal, 22(22), 7415–7421 (2016). (Listed as a Hot Paper with a Cover)
  16. Zhang, H., Jian, X., Wu, W., Mo, Y., “Electron Conjugation versus p-p Repulsion in Substituted Benzenes: Why the Carbon-Nitrogen Bond in Aniline Is Shorter than in Nitrobenzene”, Physical Chemistry Chemical Physics, 18(17), 11821 – 11828 (2016).
  17. Ahmed, B. M., Zhang, H., Mo, Y., Mezei, G., “Drastic Deprotonation Reactivity Difference of 3- and 5-Alkylpyrazole Isomers, Their I2-Catalyzed Thermal Isomerization, and Telescoping Synthesis of 3,5-Dialkylpyrazoles: The “Adjacent Lone Pair Effect” Demystified”, Journal of Organic Chemistry, 81(4), 1718-1722 (2016).
  18. Wang, C., Mo, Y., Wagner, J. P., Schreiner, P. R., Jemmis, E. D., Danovich, D., Shaik, S., “The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions”, Journal of Chemical Theory and Computation, 11(4), 1621-1630 (2015).
  19. Zhou, J., Wu, R., Wang, B., Cao, Z., Yan, H., Mo, Y., “Proton-Shuttle-Assisted Heterolytic Carbon-Carbon Bond Cleavage and Formation”, ACS Catalysis, 5(5), 2805-2813 (2015).
  20. Jarowski, P. D., Mo, Y., “Two States Are Not Enough: Quantitative Evaluation of the Valence-Bond Intramolecular Charge-Transfer Model and Its Use in Predicting Bond Length Alternation Effects”, Chemistry A European Journal, 20(51), 17214-17221 (2014).
  21. Mo, Y., Ahmed, B. M., Guan, L. Karty, J. M., Mezei, G., “Deprotonation of Methyl-Substituted, Five-Membered Aromatic Molecules: A Surprising Case of Mixed Conjugation, Rehybridization and Induction Contributions”, Organic Letters, 16(17), 4680-4683 (2014).
  22. Wang, C., Danovich, D., Mo, Y., Shaik, S., “On the Nature of the Halogen Bond”, Journal of Chemical Theory and Computation, 10(9), 3726-3737 (2014).
  23. Mo, Y., Wang, C., Guan, L., Braïda, B., Hiberty, P. C., Wu, W., “On the Nature of Blue-Shifting Hydrogen Bonds”, Chemistry A European Journal, 20(27), 8444-8452 (2014).
  24. Wang, C., Fu, Y., Wu, W., Mo, Y., “How Solvent Influences the Anomeric Effect: Roles of Hyperconjugative versus Steric Interactions on the Conformational Preference”, Journal of Organic Chemistry, 79(4), 1571-1581 (2014).
  25. Chen, Z., Mo Y., “Electron Transfer in Electrophilic Aromatic Nitration and Nitrosation”, Journal of Chemical Theory and Computation, 9(10), 4428-4435  (2013).
  26. Wang, C., Chen, Z., Wu, W., Mo, Y., “How the Generalized Anomeric Effect Influences the Conformational Preference?”, Chemistry A European Journal, 19(4), 1436-1444 (2013). (Listed as a Very Important Paper)
  27. Mo, Y., “Can QTAIM Topological Parameters Be A Measure of Hydrogen Bonding Strength?”, Journal of Physical Chemistry A, 116(21), 5240-5246 (2012).
  28. Mo, Y., Song, L., Liu, M., Lin, Y., Cao, Z., Wu, W., “Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers Between Phenyl Rings”, Journal of Chemical Theory and Computation, 8(3), 800-805 (2012).
  29. Wang, C., Ying, F., Wu, W., Mo, Y., “Sensing Or No Sensing: Can the Anomeric Effect Be Probed by A Sensing Molecule?”, Journal of American Chemical Society, 133(34), 13731-13736 (2011). (Highlighted in Chem & Eng News, 8/22/2011).
  30. Mo, Y., “Computational Evidence That Hyperconjugative Interactions Are Not Responsible for the Anomeric Effect”, Nature Chemistry, 2(8), 666-671 (2010).