Publications¶
2024¶
Li, Y.; Zhang, B.; Ren, A.-M.; Wang, D.; Zhang, J.*; Nie, C.*; Su, Z.; Zou, L.* Chem. Eng. J. 2024, 501, 157676. SOGCN: Prediction of Key Properties of MR-TADF Materials Using Graph Convolutional Neural Networks
Zhao, R.; Wang, Y.; Gao, J.*; Zhang, J.* J. Chem. Theory Comput. 2024, X, XX-XX. Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations
Gong, Q.; Huang, S.; Wang, H.; Wang, L.; Cao, S.; She, X.; Zhang, J.*; Wang, Z.; Li, J.; Liu, H.; Liu, Y.; Sun, H.; Yang, D.*; Liu, X.* Org. Electron. 2024, 132, 107097. Effective Surface Treatment for Efficient and Stable Inverted Inorganic CsPbI2Br Perovskite Solar Cells.
Tang, Z.; Zhu, H.; Pan, Z.; Gao, J.*; Zhang, J.* Phys. Chem. Chem. Phys. 2024, 26, 17549-17560. A Many-Body Energy Decomposition Analysis (MB-EDA) Scheme based on a Target State Optimization Self-Consistent Field (TSO-SCF) Method.
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.* Mater. Today Chem. 2024, 36, 101980. Effective Surface Passivation for Stable and High-Performance Inverted CsPbI2Br Perovskite Solar Cells with Efficiency over 15%.
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.* J. Chem. Phys. 2024, 160, 094705. Fluorinated Organic Ammonium Salt Passivation for High-Efficiency and Stable Inverted CsPbI2Br Perovskite Solar Cells.
2023¶
Zhu, H.; Zhao, R.; Lu, Y.; Liu, M.*; Zhang, J.*; Gao, J.* J. Phys. Chem. A 2023, 127, 8473-8485. Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory.
Zhu, B.-C.; Liu, C.-J.; Deng, P.-J.; Zhao, J.; Zhang, J.*; Zeng, L.*; Liao, Y.-H.; Bao, L.; Bao, J. Results Phys. 2023, 52, 106852. DFT-based Study on the Differences between Odd and Even Cn (n = 6-31) Ring Clusters.
Chen, Q.; Zhang, Y.; Gao, P.; Zhang, J.* Artif. Intell. Chem. 2023, 1, 100010. An Interpretable Graph Representation Learning Model for Accurate Predictions of Drugs Aqueous Solubility.
Hettich, C.; Zhang, X.; Kemper, D.; Zhao, R.; Zhou, S.; Lu, Y.; Gao, J.*; Zhang, J.*; Liu, M.* JACS Au 2023, 3, 1800-1819. Multistate Energy Decomposition Analysis of Molecular Excited States.
Zhao, R.; Christian, H.; Zhang, J.*; Liu, M.*; Gao, J.* J. Phys. Chem. Lett. 2023, 14, 2917-2926. Excimer Energies.
Zhang, J.*; Tang, Z.; Zhang, X.; Zhu, H.; Zhao, R.; Lu, Y.; Gao, J.* J. Chem. Theory Comput. 2023, 19, 1777-1789. Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States.
Ruan, M.; Li, H.; Zhang, Y.; Zhao, R.; Zhang, J.; Wang, Y.; Gao, J.*; Wang, Z.; Wang, Y.; Sun, D.; Ding, W.*; Weng, Y.* Nat. Plant 2023, 9, 1547-1557. Cryo-EM Structures of LHCII in Photo-Active and Photo-Protecting States Reveal Allosteric Regulation of Light-Harvesting and Excess Energy-Dissipation.
2022¶
Gao, P.; Zhang, J.*; Liu, Z.*; Hu, X. Int. J. Hydrog. Energy 2022, 47, 41034-41045. 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.
Zhang, J.* J. Chem. Phys. 2022, 156, 204108. Atom Typing Using Graph Representation Learning: How Do Models Learn Chemistry?
Zhang, Y.; Zhang, J.*; Wang, H.; Yang, W.; Wang, C.; Peng, Y.*; Chen, J.; Li, J.; Gao, F.* J. Phys. Chem. C 2022, 126, 8720-8733. Selective Catalytic Reduction of NOx with NH3 over Cu/SSZ-13: Elucidating Dynamics of Cu Active Sites with <i>in situ</i> UV-Vis Spectroscopy and DFT Calculations.
Lu, Y.*; Zhao, R.; Zhang, J.; Liu, M.*; Gao, J.* J. Chem. Theory Comput. 2022, 18, 6407-6420. Minimal Active Space: NOSCF and NOSI Methods in Multistate Density Functional Theory.
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.* Chem. Mater. 2022, 34, 2612-2623. Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1- Ionic Liquid Clusters for Electrochemical Separations.
Zhang, W.; Xu, X.; Zhang, J.; Ye, T.; Zhou, Q.; Xu, Y.; Li, W.*; Hu, Z.; Shang, C.* Pharmaceutics 2022, 14, 413-430. Discovery and Characterization of a New Crustin Antimicrobial Peptide from Amphibalanus amphitrite.
2021¶
Zhang, J.*; Tian, L. Phys. Chem. Chem. Phys. 2021, 23, 20323-20328. Efficient Evaluation of Electrostatic Potential with Computerized Optimized Code.
Zhang, J.*; Glezakou, V.-A. Int. J. Quantum Chem. 2021, 121, e26553. Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges.
Nguyen, M.-T.; Zhang, J.; Cantu, D. C.; Rousseau, R.; Glezakou, V.-A.* Rare Earth Elements and Actinides: Progress in Computational Science Applications. 2021, 1388, 11, 219-245. Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase.
Nguyen, M.-T.; Zhang, J.; Prabhakaran, V.; Shuai, T.; Baxter, E.; Shutthanandan, V.; Johnson, G. E.*; Rousseau, R.; Glezakou, V.-A.* JACS Au 2021, 1, 766-776. Graphene Oxide as Pb(II) Separations Medium: Has Part of the Story been Overlooked?
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.* Dalton Trans. 2021, 50, 5342-5350. Ligand Control of Low-Frequency Electron Paramagnetic Resonance Linewidth in Cr(III) Complexes.
2020¶
Zhang, J.; Baxter, E.; Nguyen, M.-T.; Prabhakaran, V.; Rousseau, R.; Johnson, G. E.*; Glezakou, V.-A.* J. Phys. Chem. Lett. 2020, 11, 6844-6851. Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1-9): Implications for Electrochemical Separations.
Gao, P.; Zhang, J.*; Peng, Q.; Zhang, J.; Glezakou, V.-A. J. Chem. Inf. Model. 2020, 60, 3746-3754. A General Protocol for the Accurate Predictions of Molecular 13C/1H NMR Chemical Shifts via Machine Learning-Augmented DFT.
Zhang, J.; Glezakou, V.-A.*; Rousseau, R.; Nguyen, M.-T. J. Chem. Theory Comput. 2020, 16, 3947-3958. NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems.
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.* J. Catal. 2020, 386, 30-38. Influence of Ag Metal Dispersion on the Thermal Conversion of Ethanol to Butadiene over Ag-ZrO2/SiO2 Catalysts.
Cao, X.*; Wu, L.; Zhang, J.; Dolg, M. J. Comput. Chem. 2020, 41, 305-316. Density Functional Studies of Coenzyme NADPH and its Oxidized Form NADP+. Structures, UV-Vis Spectra, and the Oxidation Mechanism of NADPH.
2019¶
Kothandaraman, J.; Zhang, J.; Glezakou, V.-A.; Mock, M. T.; Heldebrant, D. J.* J. CO2 Util. 2019, 32, 196-201. Chemical Transformations of Captured CO2 into Cyclic and Polymeric Carbonates.
2018¶
Zhang, J.* Org. Biomol. Chem. 2018, 16, 8064-8071. Origins of the Enantioselectivity of a Palladium Catalyst with BINOL–phosphoric Acid Ligands.
Zhang, J.* J. Chem. Theory Comput. 2018, 14, 572-587. LIBRETA: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation.
2017¶
Wang, Y.; Sun, X.*; Zhang, J.*; Li, J. J. Phys. Chem. A 2017, 121, 3501-3514. A Theoretical Study on Methane C-H Bond Activation by Bare [FeO]+/0/-.
Cao, X.*; Heinz, N.; Zhang, J.; Dolg, M. Phys. Chem. Chem. Phys. 2017, 19, 20160-20171. 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.
Hou, G.-L.; Zhang, J.; Valiev, M.*; Wang, X.-B.* Phys. Chem. Chem. Phys. 2017, 19, 10676-10684. Structures and Energetics of Hydrated Deprotonated cis-Pinonic Acid Anion Clusters and Their Atmospheric Relevance.
2016¶
Zhang, J.* ; Dolg, M.* Phys. Chem. Chem. Phys. 2016, 18, 3003-3010. Global Optimization of Clusters of Rigid Molecules Using the Artificial Bee Colony Algorithm.
Li, J.; Zhou, S.; Zhang, J.; Schlangen, M.; Weiske, T.; Usharani, D.; Shaik, S.*; Helmut, S.* J. Am. Chem. Soc. 2016, 138, 11368-11377. Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions.
Li, J.; Zhou, S.; Zhang, J.; Schlangen, M.; Weiske, T.; Usharani, D.; Shaik, S.*; Helmut, S.* J. Am. Chem. Soc. 2016, 138, 7973-7981. 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.
2015¶
Zhang, J.*; Dolg, M.* Phys. Chem. Chem. Phys. 2015, 17, 24173-24181. ABCluster: the Artificial Bee Colony Algorithm for Cluster Global Optimization.
Zhang, J.*; Dolg, M.* J. Chem. Theory Comput. 2015, 11, 962-968. Third-order Incremental Dual-basis Set Zero-buffer Approach for Large High-spin Open-shell Systems.
Zhang, J.*; Dolg, M.* J. Phys. Chem. A 2015, 119, 774-780. Labile Capping Bonds in Lanthanide(III) Complexes: Shorter and Weaker.
Cao, X.*; Zhang, J.; Weissmann, D.; Dolg, M; Chen, X. Phys. Chem. Chem. Phys. 2015, 17, 20605-20616. Accurate Quantum Chemical Modelling of the Separation of Eu3+ from Am3+/Cm3+ by Liquid-liquid Extraction with Cyanex272.
Zhang, H.; Ying, S.; Tieke, B.*; Zhang, J.; Yang, W. Polymer 2015, 60, 215-220. 1,6-Naphthodipyrrolidone-Based Donor-Acceptor Polymers with Low Bandgap.
2014¶
Zhang, J.*; Dolg, M.* Chem. Eur. J. 2014, 20, 13909-13912. Dispersion Interaction Stabilizes Sterically Hindered Double Fullerences.
Zhang, J.*; Heinz, N.; Dolg, M.* Inorg. Chem. 2014, 53, 7700-7708. Understanding Lanthanoid(III) Hydration Structure and Kinetics by Insights from Energies and Wave Functions.
Zhang, J.*; Dolg, M.* J. Chem. Phys. 2014, 140, 044114. Approaching the Complete Basis Set Limit of CCSD(T) for Large Systems by the Third-order Incremental Dual-basis Set Zero-buffer F12 Method.
Heinz, N.; Zhang, J.; Dolg, M.* J. Chem. Theory Comput. 2014, 10, 5593-5598. Actinoid(III) Hydration - First Principle Gibbs Energies of Hydration Using High Level Correlation Methods.
Zhang, H.; Zhang, J.; Tieke, B.* Polym. Chem. 2014, 5, 646-652. A Comparative Study of Polymers Containing Naphthodifuranone and Benzodifuranone Units in the Main Chain.
2013¶
Zhang, J.*; Dolg, M.* J. Chem. Theory Comput. 2013, 9, 2992-3003. Third-order Incremental Dual-basis set Zero-buffer Approach: An Accurate and Efficient Way to Obtain CCSD and CCSD(T) Energies.
2010¶
Jia, X.; Zhang, J.; Sun, H.*; Chen, L.; Shen, R.; Lai, C. Acta Chimica Sinica (in Chinese) 2010, 68, 2500-2508. Molecular Dynamics Simulation Study on the Interaction Mode of Auxin Perception.