Yang WANG, Professor and Ph.D. supervisor. He studied in the Department of Chemistry at Beijing Normal University from 1997 to 2006, earning a Ph.D. in Physical Chemistry. From 2006 to 2016, he conducted postdoctoral research at Universidad Autónoma de Madrid and the IMDEA Nanoscience Institute in Spain (Juan de la Cierva Fellow from 2009 to 2011). From 2016 to 2018, he served as an Assistant Professor at Universidad Autónoma de Madrid. In 2018, he was selected as a National Young Talent and joined Yangzhou University in June. He was promoted to Professor in December 2020 and was named a Jiangsu Provincial "Double Innovation Talent" in 2021.

Professor Wang has long been engaged in research on theoretical and computational chemistry, as well as first-principles simulations of novel materials. His current research interests include the structure, stability, and reactivity of nanoclusters; the design and simulation of functional materials; the development and application of novel single-atom catalysts; and the development and applications of theories for chemical bonding and resonance analysis. He is currently the principal investigator of a National Natural Science Foundation of China General Program project. He has published over 90 SCI-indexed papers in international journals such as Nature Chemistry, Nature Communications, Journal of the American Chemical Society, Angewandte Chemie, Physical Review Letters, Journal of Chemical Theory and Computation, and Inorganic Chemistry. Additionally, he has independently developed several free and open-source software tools, including VASPMO, FullFun, EzReson, MBFO, and GenInfi.

ORCID: 0000-0003-2540-2199

ResearchGate: https://www.researchgate.net/profile/Yang-Wang-21

Published Research Articles：

2024:

• Z. Li, X. Chen, Y. Wang*. Deep Learning-Driven Prediction of Chemical Addition Patterns for Carboncones and Fullerenes. Phys. Chem. Chem. Phys. 2025, accepted. DOI: 10.1039/D4CP03238A
  

  
  

• J. Hu, R. Zhao, J. Ni, W. Luo, H. Yu*, H. Huang*, B. Wu*, Y. Wang*, J. Han*, R. Guo. Enhanced Ferroelectric Polarization in Au@BaTiO3 Yolk-in-Shell Nanostructure for Synergistic Boosting Visible-Light- Piezocatalytic CO2 Reduction. Adv. Sci. 2024, 11, 2410357.
  

  
  

• L. Nie, Y. Sun*, Y. Wang*. Computational insights into Diels–Alder reactions of paramagnetic endohedral metallofullerenes: M@C82 (M = Sc, Y, La) and La@C72. Phys. Chem. Chem. Phys. 2024, 26, 25788-25797.
  

  
  

• J. Hu, R. Zhao, J. Gu, Z. Xi*, Y. Wang, X. Sun, Z. Xu, K. Sha, J. Xi, Y. Liu*, J. Han*, R. Guo. Crystal Facet Controlled Metal–Support Interaction in Uricase Mimics for Highly Efficient Hyperuricemia Treatment. Nano Lett. 2024, 24, 6634–6643.
  

  
  

• R. Liu, J. Wang, H. Wu, X. Quan, S. Wang, J. Guo, Y. Wang, H. Li. Stereocontrol in an intermolecular Schmidt reaction of equilibrating hydroxyalkyl allylic azides. Chem. Commun. 2024, 60, 4362-4365.
  

  
  

• X. He, Y. Zhou, Y. Sun, Y. Wang*. Improving stability, mechanical and electronic properties of pentadiamond by doping with alkali or alkaline-earth metals: A first-principles investigation. Diam. Relat. Mater. 2024, 144, 110958.

  
  

• K. Du, Y. Wang*. Generalized kekulenes and clarenes as novel families of cycloarenes: structures, stability, and spectroscopic properties. Phys. Chem. Chem. Phys. 2024, 26, 7877-7889.

  
  

• Y. Wang*, Y. Zhou, K. Du. Enumeration, Nomenclature, and Stability Rules of Carbon Nanobelts. J. Chem. Inf. Model. 2024, 64, 1261–1276.

2023:

• L. Qu, X. Feng, L. Ma, Yang Y. Wang*, S. W. Ng, Guang Yang*. J. K. Kim, H. S. Park, H. Pang*. Adducts of a Triangular Copper(I) Pyrazolate with Thiophenic Compounds Featuring Short Cu(I)−S Contacts. Cryst. Growth Des. 2023, 23, 9132−9139.

  
  

• X. Yu*, L. Lin, C. Pei, S. Ji, Y. Sun*, Y. Wang, J. K. Kim, H. S. Park, H. Pang*. Immobilizing Bimetallic RuCo Nanoalloys on Few-layered MXene as a Robust Bifunctional Electrocatalyst for Overall Water Splitting. Chem. Eur. J. 2024, 30, e202303524.

  
  

• K. Du, Y. Wang*. Infinitenes as the Most Stable Form of Cycloarenes: The Interplay Between π Delocalization, Strain, and π-π Stacking. J. Am. Chem. Soc. 2023, 145, 10763–10778. [Selected as Supplementary Cover of JACS]
  

  
  

• Z. Li*, X. Lu, R. Zhao, S. Ji, M. Zhang, J. H. Horton, Y. Wang*, Q. Xu*, J. Zhu. A Heterogeneous Single Atom Cobalt Catalyst for Highly Efficient Acceptorless Dehydrogenative Coupling Reactions. Small. 2023, 19, 2207941.
  

  
  

2022:

• J. Sun, Y. Wang*. How Does Spin Play with the Cycloaddition to Paramagnetic Endohedral Metallofullerenes? The Curious Case of TiSc₂N@C₈₀. Inorg. Chem. 2022, 61, 19183–19192.

  
  

• X. Chen, Y. Sun, Y. Wang*. Stereo- and Regioselectivity of Hydrogenation of a Recently Synthesized Carboncone and Its Predictive Models. J. Org. Chem. 2022, 87, 10755–10767.

  
  

• F. Guo, M. Yang, R.-X. Li, Z.-Z. He, Y. Wang*, W.-Y. Sun*. Nanosheet-Engineered NH₂-MIL-125 with Highly Active Facets for Enhanced Solar CO₂ Reduction. ACS Catal. 2022, 12, 9486–9493.

  
  

• R. Li, Y. Wang*. Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation. Catal. Lett. 2022, 152, 1742–1751.

  
  

• R. Zhao, Y. Wang*. Revisiting the Mechanism of Highly Efficient CO Oxidation by Single Iron Atom Catalysis on Pt(100). Mater. Today Commun. 2022, 31, 103609.

  
  

• J. Ma, Y. Wang*. Structures and Electromagnetic Properties of Boron Nitride Nanoribbons Doped with Transition Metals. ChemPhysChem. 2022, 23, e202200144.

  
  

• Y. Wang*. Quantitative Resonance Theory Based on the Clar Sextet Model. J. Phys. Chem. A. 2022, 126, 164–176.

  
  

• X. Feng, L. Qu, X. Chen, L. Yang, Y. Zhang*, Y. Wang*, S. W. Ng, G. Yang*. Efficient Adsorptive Removal of Dibenzothiophenes from Liquid Fuel over a Novel Triangular Ag(I) Complex. Sep. Purif. Technol. 2022, 284, 120289.

  
  

• Y. Wang*. Extension and Quantification of the Fries Rule and Its Connection to Aromaticity: Large-Scale Validation by Wave-Function-Based Resonance Analysis. J. Chem. Inf. Model. 2022, 62, 5136–5148.

  
  

2021:

• R. Zhao, Y. Wang*. High-Performance Single-Atom Catalysts for CO Oxidation: The Importance of Hydrogen Bonds and Adsorption Strength of the Reactant. J. Phys. Chem. C. 2021, 125, 15987–15993.

  
  

• S.-C. Zhan, R.-J. Fang, R.-Y. Yang, R.-F. Zhao, Y. Wang*, J. Sun,  C.-G. Yan*. DDQ Dehydrogenative Diels-Alder Reaction for Synthesis of Functionalized Spiro[carbazole-1,3'-indolines] and Spiro[carbazole-1,5'-pyrimidines]. New J. Chem. 2021, 45, 15423–15428.

  
  

• Y. Wang*. Response to comment on “Superposition of waves or densities: Which is the nature of chemical resonance?” J. Comput. Chem. 2021, 42, 1341–1343.

  
  

• Y. Wang*. A Reliable and Efficient Resonance Theory Based on Analysis of DFT Wave Functions. Phys. Chem. Chem. Phys. 2021, 23, 2331–2348.

  
  

• Y. Wang*. Superposition of Waves or Densities: Which is the Nature of Chemical Resonance? J. Comput. Chem. 2021, 42, 412–417.

  
  

2016–2020:

• L. Wang, Y. Wang*. Exploring Reactivity and Regioselectivity of Dimerization of Paramagnetic Endohedral Metallofullerenes. Inorg. Chem. 2020, 59, 10962–10975.

  
  

• P. Pla, Y. Wang, F. Martín, M. Alcamí*. Hydrogenated polycyclic aromatic hydrocarbons: isomerism and aromaticity. Phys. Chem. Chem. Phys. 2020, 22, 21968-21976.

  
  

• P. Pla, Y. Wang, F. Martín, M. Alcamí*. Isomers of Hydrogenated Polycyclic Aromatic Hydrocarbons Explain the Presence of Infrared Bands in the 3 μm Region. Astrophys. J. 2020, 899, 18.

• J. Cao, R.-G. Shi, J. Sun*, D. Liu, R.. Liu*, X. Xia, Y. Wang*, C.-G. Yan*. Domino Reaction of Aromatic Aldehydes and 1,3-Indanediones for Construction of Bicyclo[2.2.2]octanes and Dibenzo[b,g]indeno[1′,2′:3,4]fluoreno[1,2-d]oxonines. J. Org. Chem. 2020, 85, 2168–2179.

  
  

• R. Li, Y. Wang*. Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes. Nat. Commun. 2019, 10, 4908.

• Y. Wang*, S. Díaz-Tendero, M. Alcamí, F. Martín*. Aromaticity, Coulomb repulsion, π delocalization or strain: who is who in endohedral metallofullerene stability? Phys. Chem. Chem. Phys. 2019, 21, 124–131.

• Y. Wang*. Maximum bonding fragment orbitals for deciphering complex chemical interactions. Phys. Chem. Chem. Phys. 2018, 20, 13792–13809. [Selected as 2018 PCCP HOT Articles]
  

  
  

• P. Pla, Y. Wang*, M. Alcamí*. Simple Bond Patterns Predict the Stability of Diels–Alder Adducts of Empty Fullerenes. Chem. Commun. 2018, 54, 4156–4159.

  
  

• Y. Wang*, S. Díaz-Tendero, M. Alcamí, F. Martín. Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized Fullerenes. J. Chem. Theory Comput. 2018, 14, 1791–1810.

• Y. Wang*, S. Díaz-Tendero, M. Alcamí, F. Martín*. Generalized structural motif model for studying the thermodynamic stability of fullerenes: from C60 to graphene passing through giant fullerenes. Phys. Chem. Chem. Phys. 2017, 19, 19646–19655.

  
  

• Y. Wang*, S. Díaz-Tendero, M. Alcamí, F. Martín*. Relative Stability of Empty Exohedral Fullerenes: π Delocalization versus Strain and Steric Hindrance. J. Am. Chem. Soc. 2017, 139, 1609–1617.

• Y. Wang*, S. Díaz-Tendero, M. Alcamí, F. Martín. Key Structural Motifs To Predict the Cage Topology in Endohedral Metallofullerenes. J. Am. Chem. Soc. 2016, 138, 1551–1560.

2006–2015:

• Y. Wang, S. Díaz-Tendero, M. Alcamí, F. Martín*. Cage connectivity and frontier π orbitals govern the relative stability of charged fullerene isomers. Nat. Chem. 2015, 7, 927–934.

  
  

• J. I. Urgel, B. Cirera, Y. Wang, W. Auwärter, R. Otero, J. M. Gallego, M. Alcamí, S. Klyatskaya, M. Ruben, F. Martín, R. Miranda, D. Ecija, J. V. Barth. Surface-Supported Robust 2D Lanthanide-Carboxylate Coordination Networks. Small. 2015, 11, 6358–6364.
  

  
  

• H. Zettergren*, P. Rousseau, Y. Wang, F. Seitz, T. Chen, M. Gatchell, J. D. Alexander, M. H. Stockett, J. Rangama, J. Y. Chesnel, M. Capron, J. C. Poully, A. Domaracka, A. Méry, S. Maclot, H. T. Schmidt, L. Adoui, M. Alcamí, A. G. G. M. Tielens, F. Martín, B. A. Huber, H. Cederquist. Formations of Dumbbell C₁₁₈ and C₁₁₉ inside Clusters of C₆₀ Molecules by Collision with α Particles. Phys. Rev. Lett. 2013, 110, 185501.

  
  

• Y. Wang*, J. G. Solano-Canchaya, M. Alcamí, H. F. Busnengo, F. Martín*. Commensurate Solid-Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces. J. Am. Chem. Soc. 2012, 134, 32, 13224–13227.

  
  

• C. Leidlmair, Y. Wang, P. Bartl, H. Schöbel, S. Denifl, M. Probst, M. Alcamí, F. Martín,H. Zettergren, K. Hansen, O. Echt*, Paul Scheier. Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions. Phys. Rev. Lett. 2012, 108, 076101.

  
  

• T.-C. Tseng, C. Urban, Y. Wang, R. Otero, S. L. Tait, M. Alcamí, D. Écija, M. Trelka, J. M. Gallego, N. Lin, M. Konuma, U. Starke, A. Nefedov, A. Langner, C. Wöll, M. Á. Herranz, F. Martín, N. Martín, K. Kern & R. Miranda. Charge-transfer-induced structural rearrangements at both sides of organic/metal interfaces. Nat. Chem. 2010, 2, 374–379.

  
  

• Y. Wang*. Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three-dimensional electron delocalization. J. Comput. Chem. 2009, 30, 2122–2126.

  
  

• Y. Wang, Y. Huang*, B. Yang, R. Liu. Crystal orbital study on carbon chains encapsulated in armchair carbon nanotubes with various diameters. Carbon. 2008, 46, 276–284.
  

  
  

• D. Écija, R. Otero, L. Sánchez, J. M. Gallego, Y. Wang, M. Alcamí, F. Martín, N. Martín, R. Miranda. Crossover Site-Selectivity in the Adsorption of the Fullerene Derivative PCBM on Au(111). Angew. Chem. Int. Ed. 2007, 46, 7874–7877.

  
  

• M. Alcamí*, S. Goar, S. Díaz-Tendero, Y. Wang, F. Martín. Structural Patterns in Fullerenes Showing Adjacent Pentagons: C₂₀ to C₇₂. J. Nanosci. Nanotechnol. 2007, 7, 1329–1338.

• Y. Wang, Y. Huang*, R. Liu. Hexa- and Octacoordinate Carbon in Hydrocarbon Cages: Theoretical Design and Characterization. Chem. Eur. J. 2006, 12, 3610–3616.

  
  

• Y. Wang, Y. Huang*, B. Yang, R. Liu. Structural and electronic properties of carbon nanowires made of linear carbon chains enclosed inside zigzag carbon nanotubes. Carbon. 2006, 44, 456–462.

  
  

Book Chapters：

• C. Díaz, Y. Wang, F. Martín. Including London Dispersion Forces in Density Functional Theory (DFT + D): Applications to Molecule(Atom)/Surface Phenomena. Encyclopedia of Interfacial Chemistry, Surface Science and Electrochemistry. Elsevier. 2018, pp. 1–9.

  
  

• Y. Wang, M. Alcamí, F. Martín. Stability of Charged Fullerenes. Handbook of Nanophysics: Clusters and Fullerenes. CRC Press. 2010, Vol. 3, pp. 25-1–23.

Featured Softwares：

• Y. Wang. VASPMO (version 4.01). 2021.

  
  

• Y. Wang. FullFun (version 0.2). 2018.

  
  

• Y. Wang. EzReson (version 3.0). 2023.

  
  

• Y. Wang. MBFO (version 1.1). 2023.
  

  
  

• Y. Wang. GenInfi (version 1.0). 2023.

  
  

• Y. Wang. GenCNB (version 1.0). 2024.