Jun Zhang's Google Scholar


  1. Gong, Q.; Wang, L.; She, X.; Li, W.; Cao, S.; Gao, Y., Wang, Z.; Li, J.; Liu, H.; Zhang, M.; Sun, H.; Yang, D.; Zhang, J.*; Yang D.* Effective Surface Treatment for Efficient and Stable Inverted Inorganic CsPbI2Br Perovskite Solar Cells. Org. Electron. 2024, X, X.
  2. (PCCP Emerging Investigator themed collection) Tang, Z.; Zhu, H.; Pan, Z.; Gao, J.*; Zhang, J.* A Many-Body Energy Decomposition Analysis (MB-EDA) Scheme based on a Target State Optimization Self-Consistent Field (TSO-SCF) Method. Phys. Chem. Chem. Phys. 2024, 26, 17549-17560.
  3. Wang, L.; She, X.; Li, W.; Cao, S.; Gong, Q.; Zhong, Z.; Wang, Z.; Li, J.; Liu, H.; Wang, X.; Sun, H.; Yang, D.; Zhang, J.*; Liu, X.* Effective Surface Passivation for Stable and High-Performance Inverted CsPbI2Br Perovskite Solar Cells with Efficiency over 15%. Mater. Today Chem. 2024, 36, 101980.
  4. Liu, X.*; She, X.; Wang, L.; Li, W.; Zhang, W.; Wang, S.; Wangyang, P.; Wang, Z.; Li, J.; Cui, X.; Lan, M.; Liu, L.*; Sun, H.*; Zhang, J.*; Yang D.* Fluorinated Organic Ammonium Salt Passivation for High-Efficiency and Stable Inverted CsPbI2Br Perovskite Solar Cells. J. Chem. Phys. 2024, 160, 094705.


  1. Zhu, H.; Zhao, R.; Lu, Y.; Liu, M.*; Zhang, J.*; Gao, J.* Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory. J. Phys. Chem. A 2023, 127, 8473-8485.
  2. Zhu, B.-C.; Liu, C.-J.; Deng, P.-J.; Zhao, J.; Zhang, J.*; Zeng, L.*; Liao, Y.-H.; Bao, L.; Bao, J. DFT-based Study on the Differences between Odd and Even Cn (n = 6-31) Ring Clusters. Results Phys. 2023, 52, 106852.
  3. Chen, Q.; Zhang, Y.; Gao, P.*; Zhang, J.* An Interpretable Graph Representation Learning Model for Accurate Predictions of Drugs Aqueous Solubility. Artif. Intell. Chem. 2023, 1, 100010.
  4. (JACS Au Editor's Choice) Hettich, C.; Zhang, X.; Kemper, D.; Zhao, R.; Zhou, S.; Lu, Y.; Gao, J.*; Zhang, J.*; Liu, M.* Multistate Energy Decomposition Analysis of Molecular Excited States. JACS Au 2023, 3, 1800-1819.
  5. Zhao, R.; Christian, H.; Zhang, J.*; Liu, M.*; Gao, J.* Excimer Energies. J. Phys. Chem. Lett. 2023, 14, 2917-2926.
  6. Zhang, J.*; Tang, Z.; Zhang, X.; Zhu, H.; Zhao, R.; Lu, Y.; Gao, J.* Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States. J. Chem. Theory Comput. 2023, 19, 1777-1789.
  7. Ruan, M.; Li, H.; Zhang, Y.; Zhao, R.; Zhang, J.; Wang, Y.; Gao, J.*; Wang, Z.; Wang, Y.; Sun, D.; Ding, W.*; Weng, Y.* Cryo-EM Structures of LHCII in Photo-Active and Photo-Protecting States Reveal Allosteric Regulation of Light-Harvesting and Excess Energy-Dissipation. Nat. Plant 2023, 9, 1547-1557.


  1. Gao, P.; Zhang, J.*; Liu, Z.*; Hu, X. Computational Insights into the Energy Storage of Ultraporous MOFs NU-1501-M (M = Al or Fe): Protonization Revealing and Performance Improving by Decoration of Superalkali Clusters. Int. J. Hydrog. Energy 2022, 47, 41034-41045.
  2. Zhang, J.* Atom Typing Using Graph Representation Learning: How Do Models Learn Chemistry? J. Chem. Phys. 2022, 156, 204108.
  3. Zhang, Y.; Zhang, J.*; Wang, H.; Yang, W.; Wang, C.; Peng, Y.*; Chen, J.; Li, J.; Gao, F.* Selective Catalytic Reduction of NOx with NH3 over Cu/SSZ-13: Elucidating Dynamics of Cu Active Sites with in situ UV-Vis Spectroscopy and DFT Calculations. J. Phys. Chem. C 2022, 126, 8720-8733.
  4. Lu, Y.*; Zhao, R.; Zhang, J.; Liu, M.*; Gao, J.* Minimal Active Space: NOSCF and NOSI Methods in Multistate Density Functional Theory. J. Chem. Theory Comput. 2022, 18, 6407-6420.
  5. (CM Cover) Baxter, E.; Zhang, J.; Tan, S.; Nguyen, M.-T.; Zhang, D.; Yuan, Q.; Cao, W.; Wang, X.-B; Prabhakaran, V.*; Glezakou, V.-A.*; Johnson, G. E.* Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1- Ionic Liquid Clusters for Electrochemical Separations. Chem. Mater. 2022, 34, 2612-2623.
  6. Zhang, W.; Xu, X.; Zhang, J.; Ye, T.; Zhou, Q.; Xu, Y.; Li, W.*; Hu, Z.; Shang, C.* Discovery and Characterization of a New Crustin Antimicrobial Peptide from Amphibalanus amphitrite. Pharmaceutics 2022, 14, 413-430.


  1. Zhang, J.*; Tian, L. Efficient Evaluation of Electrostatic Potential with Computerized Optimized Code. Phys. Chem. Chem. Phys. 2021, 23, 20323-20328.
  2. (Invited Review) Zhang, J.*; Glezakou, V.-A. Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges. Int. J. Quantum Chem. 2021, 121, e26553.
  3. (Book Chapter) Nguyen, M.-T.; Zhang, J.; Cantu, D. C.; Rousseau, R.; Glezakou, V.-A.* Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase. In Rare Earth Elements and Actinides: Progress in Computational Science Applications. Penchoff, D. A., Windus, T. L., Peterson, C. C. Eds.; ACS Symposium Series; American Chemical Society: Washington, DC, 2021, Vol. 1388, Chapter 11, pp 219-245.
  4. (JACS Au Cover) Nguyen, M.-T.; Zhang, J.; Prabhakaran, V.; Shuai, T.; Baxter, E.; Shutthanandan, V.; Johnson, G. E.*; Rousseau, R.; Glezakou, V.-A.* Graphene Oxide as Pb(II) Separations Medium: Has Part of the Story been Overlooked? JACS Au 2021, 1, 766-776.
  5. Campanella, A. C.; Nguyen, M. T.; Zhang, J.; Ngendahimana, T.; Antholine, W. E.; Eaton, G. R.; Eaton, S. S.; Glezakou, V.-A.; Zadrozny, J. M.* Ligand Control of Low-Frequency Electron Paramagnetic Resonance Linewidth in Cr(III) Complexes. Dalton Trans. 2021, 50, 5342-5350.


  1. Zhang, J.; Baxter, E.; Nguyen, M.-T.; Prabhakaran, V.; Rousseau, R.; Johnson, G. E.*; Glezakou, V.-A.* Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1-9): Implications for Electrochemical Separations. J. Phys. Chem. Lett. 2020, 11, 6844-6851.
  2. (JCIM Cover) Gao, P.; Zhang, J.*; Peng, Q.; Zhang, J.; Glezakou, V.-A. A General Protocol for the Accurate Predictions of Molecular 13C/1H NMR Chemical Shifts via Machine Learning-Augmented DFT. J. Chem. Inf. Model. 2020, 60, 3746-3754.
  3. (JCTC Cover) Zhang, J.; Glezakou, V.-A.*; Rousseau, R.; Nguyen, M.-T. NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems. J. Chem. Theory Comput. 2020, 16, 3947-3958.
  4. Akhade, S. A.; Winkelman, A.; Dagle, V. L.; Kovarik, L.; Yuk, S. F.; Lee, M.-S.; Zhang, J.; Padmaperuma, A. B.; Dagle, R. A.; Glezakou, V. A.; Wang, Y.; Rousseau, R.* Influence of Ag Metal Dispersion on the Thermal Conversion of Ethanol to Butadiene over Ag-ZrO2/SiO2 Catalysts. J. Catal. 2020, 386, 30-38.
  5. Cao, X.*; Wu, L.; Zhang, J.; Dolg, M. Density Functional Studies of Coenzyme NADPH and its Oxidized Form NADP+. Structures, UV-Vis Spectra, and the Oxidation Mechanism of NADPH. J. Comput. Chem. 2020, 41, 305-316.


  1. Kothandaraman, J.; Zhang, J.; Glezakou, V.-A.; Mock, M. T.; Heldebrant, D. J.* Chemical Transformations of Captured CO2 into Cyclic and Polymeric Carbonates. J. CO2 Util. 2019, 32, 196-201.


  1. (Organic & Biomolecular Chemistry 2018 HOT article) Zhang, J.* Origins of the Enantioselectivity of a Palladium Catalyst with BINOL–phosphoric Acid Ligands. Org. Biomol. Chem. 2018, 16, 8064-8071.
  2. Zhang, J.* LIBRETA: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation. J. Chem. Theory Comput. 2018, 14, 572-587.


  1. Cao, X.*; Heinz, N.; Zhang, J.; Dolg, M. The First Water Coordination Sphere of Lanthanide (III) Motexafins (Ln-Motex2+, Ln= La, Gd, Eu) and its Effects on Structures, Reduction Potentials and UV-vis Absorption Spectra. Theoretical Studies. Phys. Chem. Chem. Phys. 2017, 19, 20160-20171.
  2. (JPCA Cover) Wang, Y.; Sun, X.*; Zhang, J.*; Li, J. A Theoretical Study on Methane C–H Bond Activation by Bare [FeO]+/0/–. J. Phys. Chem. A 2017, 121, 3501-3514.
  3. Hou, G.-L.; Zhang, J.; Valiev, M.*; Wang, X.-B.* Structures and Energetics of Hydrated Deprotonated cis-Pinonic Acid Anion Clusters and Their Atmospheric Relevance. Phys. Chem. Chem. Phys. 2017, 19, 10676-10684.


  1. Zhang, J.*; Dolg, M.* Global Optimization of Clusters of Rigid Molecules Using the Artificial Bee Colony Algorithm. Phys. Chem. Chem. Phys. 2016, 18, 3003-3010.
  2. Li, J.; Zhou, S.; Zhang, J.; Schlangen, M.; Weiske, T.; Usharani, D.; Shaik, S.*; Helmut, S.* Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions. J. Am. Chem. Soc. 2016, 138, 11368-11377.
  3. Li, J.; Zhou, S.; Zhang, J.; Schlangen, M.; Weiske, T.; Usharani, D.; Shaik, S.*; Helmut, S.* Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+ (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer versus Hydrogen-Atom Transfer. J. Am. Chem. Soc. 2016, 138, 7973-7981.


  1. Zhang, J.*; Dolg, M.* ABCluster: the Artificial Bee Colony Algorithm for Cluster Global Optimization. Phys. Chem. Chem. Phys. 2015, 17, 24173-24181.
  2. Zhang, J.*; Dolg, M.* Third-order Incremental Dual-basis Set Zero-buffer Approach for Large High-spin Open-shell Systems. J. Chem. Theory Comput. 2015, 11, 962-968.
  3. Zhang, J.*; Dolg, M.* Labile Capping Bonds in Lanthanide(III) Complexes: Shorter and Weaker. J. Phys. Chem. A 2015, 119, 774-780.
  4. Cao, X.*; Zhang, J.; Weissmann, D.; Dolg, M; Chen, X. Accurate Quantum Chemical Modelling of the Separation of Eu3+ from Am3+/Cm3+ by Liquid-liquid Extraction with Cyanex272. Phys. Chem. Chem. Phys. 2015, 17, 20605-20616.
  5. Zhang, H.; Ying, S.; Tieke, B.*;Zhang, J.; Yang, W. 1,6-Naphthodipyrrolidone-Based Donor-Acceptor Polymers with Low Bandgap. Polymer 2015, 60, 215-220.


  1. Zhang, J.*; Dolg, M.* Dispersion Interaction Stabilizes Sterically Hindered Double Fullerences. Chem. Eur. J. 2014, 20, 13909-13912.
  2. Zhang, J.*; Heinz, N.; Dolg, M.* Understanding Lanthanoid(III) Hydration Structure and Kinetics by Insights from Energies and Wave Functions. Inorg. Chem. 2014, 53, 7700-7708.
  3. Zhang, J.*; Dolg, M.* Approaching the Complete Basis Set Limit of CCSD(T) for Large Systems by the Third-order Incremental Dual-basis Set Zero-buffer F12 Method. J. Chem. Phys. 2014, 140, 044114.
  4. Heinz, N.; Zhang, J.; Dolg, M.* Actinoid(III) Hydration - First Principle Gibbs Energies of Hydration Using High Level Correlation Methods. J. Chem. Theory Comput. 2014, 10, 5593-5598.
  5. Zhang, H.; Zhang, J.; Tieke, B.* A Comparative Study of Polymers Containing Naphthodifuranone and Benzodifuranone Units in the Main Chain. Polym. Chem. 2014, 5, 646-652.


  1. Zhang, J.*; Dolg, M.* Third-order Incremental Dual-basis set Zero-buffer Approach: An Accurate and Efficient Way to Obtain CCSD and CCSD(T) Energies. J. Chem. Theory Comput. 2013, 9, 2992-3003.


  1. Jia, X.; Zhang, J.; Sun, H.*; Chen, L.; Shen, R.; Lai, C. Molecular Dynamics Simulation Study on the Interaction Mode of Auxin Perception. Acta Chimica Sinica (in Chinese) 2010, 68, 2500-2508.