Yirong Mo

Yirong Mo, PhD.

  • Professor & Department Chair, Nanoscience
  • (336) 285-2813
  • Y_mo3@uncg.edu

About Professor Mo

Curriculum Vitae

Dr. Yirong Mo


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.


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

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


(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).