2017

  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.

2016

  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.

2015

  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.

2014

  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.

2013

  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.

2010

  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.