Publications

2023

  1. Chen, G.; Liu, X.; An, J.; Wang, S.; Zhao, X.; Gu, Z.; Yuan, C.; Xu, X.; Bao, J.; Hu, H.-S.; Li, J.; Wang, X. Nucleation-mediated growth of chiral 3D organic–inorganic perovskite single crystals. Nature Chemistry 2023.

  2. Xu, X.-C.; Song, J.-J.; Hu, H.-S. Enhanced Hydrogen Bonds of the (H2O)n (n = 4–8) Clusters Confined in Uranyl Peroxide Cluster Na20(UO2)20(O2)30. Inorganic Chemistry 2023, 62 (31), 12308-12316.

  3. Wang, C.; Tian, C.-Y.; Zhao, Y.; Jiang, S.; Wang, T.; Zheng, H.; Yan, W.; Li, G.; Xie, H.; Li, J.;Hu, H.-S.; Yang, X.; Jiang, L. Observation of Confinement-Free Neutral Group Three Transition Metal Carbonyls Sc(CO)7 and TM(CO)8 (TM=Y, La). Angewandte Chemie International Edition 2023, 62 (32), e202305490.

  4. Tian, X.-R.; Jiang, Z.-Y.; Hou, S.-L.; Hu, H.-S.; Li, J.; Zhao, B. A Strong-Acid-Resistant [Th6] Cluster-Based Framework for Effectively and Size-Selectively Catalyzing Reductive Amination of Aldehydes with N,N-Dimethylformamide. Angewandte Chemie International Edition 2023, 62 (23), e202301764.

  5. Cao, C.; Sun, J.; Yuan, X.; Hu, H.-S.; Pham, H. Q.; Lv, D. Ab initio quantum simulation of strongly correlated materials with quantum embedding. npj Computational Materials 2023, 9 (1), 78.
  6. Li, Z.; Zhang, Z.; Hu, H.-S.; Liu, Q.; Wang, X. Synthesis of two-dimensional polyoxoniobate-based clusterphenes with in-plane electron delocalization. Nature Synthesis 2023.

  7. Zhang, H.; Li, A.; Li, K.; Wang, Z.; Xu, X.; Wang, Y.; Sheridan, M. V.; Hu, H.-S.; Xu, C.; Alekseev, E. V.; Zhang, Z.; Yan, P.; Cao, K.; Chai, Z.; Albrecht‐Schönzart, T. E.; Wang S. Ultrafiltration separation of Am(VI)-polyoxometalate from lanthanides. Nature 2023, 616 (7957), 482-487.

  8. Zheng, H.; Zhang, Y.-Y.; Wang, T.; Jiang, S.; Yan, W.; Wang, C.; Zhao, Y.; Hu, H.-S.; Yang, J.; Zhang, W.; Wu, G.; Dai, D.; Li, G.*; Li, J.*; Yang, X.; Jiang, L*. Spectroscopic snapshot for neutral water nonamer (H2O)9: Adding a H2O onto a hydrogen bond-unbroken edge of (H2O)8. The Journal of Chemical Physics 2023, 158 (1).

  9. Lu, J.-B.; Jiang, X.-L.; Hu, H.-S.; Li, J. Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu). Journal of Chemical Theory and Computation 2023, 19 (1), 82-96.

2022

  1. Wang, Z.-L.; Chen, T.; Chen, W.-J.; Li, W.-L.; Zhao, J.; Jiang, X.-L.; Li, J.; Wang, L.-S.; Hu, H.-S. The Smallest 4f-Metalla-Aromatic Molecule of Cyclo-PrB2- with Pr-B Multiple Bonds. Chemical Science 2022.

  2. Zhao, J.; Chi, C.-X.; Meng, L.-Y.; Jiang, X.-L.; Grunenberg, J.; Hu, H.-S.; Zhou, M.-F.; Li, J.; Schwarz, W. H. E. Cis- and trans-binding influences in [NUO·(N2)n]+.The Journal of Chemical Physics 2022, 157(5), 054301.

  3. Cao, C.; Hu, J.; Zhang, W.; Xu, X.; Chen, D.; Yu, F.; Li, J.; Hu, H.-S.; Lv, D.; Yung, M.-H. Progress toward larger molecular simulation on a quantum computer: Simulating a system with up to 28 qubits accelerated by point-group symmetry. Physical Review A 2022, 105 (6), 062452.
  4. Zhao, X.-K.; Cao, C.-S.; Liu, J.-C.; Lu, J.-B.; Li, J.; Hu, H.-S. Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism. Chemical Science 2022.1657351716(1)
  5. Zhang, Y.-Y.; Wang, C.; Li, G.; Zang, X.; Yu, Y.; Hu, H.-S.; Yang, J.; Zhang, W.; Dai, D.; Wu, G.; et al. Infrared spectroscopic signature of the structural diversity of the water heptamer. Cell Reports Physical Science 2022, 3 (2), 100748.
  6. Wang, Z.; Lu, J.-B.; Dong, X.; Yan, Q.; Feng, X.; Hu, H.-S.; Wang, S.; Chen, J.; Li, J.; Xu, C. Ultra-Efficient Americium/Lanthanide Separation through Oxidation State Control. Journal of the American Chemical Society 2022, 144 (14), 6383-6389.
  7. Lu, J.-B.; Jiang, X.-L.; Wang, J.-Q.; Hu, H.-S.; Schwarz, W. H. E.; Li, J. On the highest oxidation states of the actinoids in AnO4 molecules (An=Ac–Cm): A DMRG-CASSCF study. Journal of Computational Chemistry 2022, 1-9.
  8. Liu, Q.; Zhang, Q.; Shi, W.; Hu, H.-S.; Zhuang, J.; Wang, X. Self-assembly of polyoxometalate clusters into two-dimensional clusterphene structures featuring hexagonal pores. Nature Chemistry 2022, 14 (4), 433-440.Unsupported image type.
  9. Liu, J.-C.; Xiao, H.; Zhao, X.-K.; Zhang, N.-N.; Liu, Y.; Xing, D.-H.; Yu, X.; Hu, H.-S.; Li, J. Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts. CCS Chemistry 2022, 1-12.keyimage

2021

  1. Yan, H.; Wu, B.; Zhao, X.-K.; Yu, C.; Wei, J.; Hu, H.-S.; Zhang, W.-X.; Xi, Z. Rare-Earth Metal Boroxide with Formal Triple Metal–Oxygen Orbital Interaction: Synthesis from B(C6F5)3·H2O and Radical-Anion Ligated Rare-Earth Metal Amides. CCS Chemistry 2021, 3 (11), 2772-2781.IMG_256
  2. Xu, X.-C.; Zhao, X.-K.; Hu, H.-S. Ligands enhanced the Ac-Ac triple bond. Physical Chemistry Chemical Physics 2021, 23 (17), 10244-10250.IMG_256
  3. Xiong, Y.; Wang, S.; Chen, W.; Zhang, J.; Li, Q.; Hu, H.-S.; Zheng, L.; Yan, W.; Gu, L.; Wang, D.; et al. Construction of Dual-Active-Site Copper Catalyst Containing both Cu-N3 and Cu-N4 Sites. Small 2021, 17 (8), 2006834.
  4. Xiao, Y.; Zhao, X.-K.; Wu, T.; Miller, J. T.; Hu, H.-S.; Li, J.; Huang, W.; Diaconescu, P. L. Distinct electronic structures and bonding interactions in inverse-sandwich samarium and ytterbium biphenyl complexes. Chemical Science 2021, 12 (1), 227-238.IMG_256
  5. Wang, G.; Zhao, J.; Hu, H.-S.; Li, J.; Zhou, M. Formation and Characterization of BeFe(CO)4− Anion with Beryllium−Iron Bonding. Angewandte Chemie International Edition 2021, 60 (17), 9334-9338.anie202015760-toc-0001-m
  6. Lu, J.-B.; Cantu, D. C.; Xu, C.-Q.; Nguyen, M.-T.; Hu, H.-S.; Glezakou, V.-A.; Rousseau, R.; Li, J. Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments. Journal of Chemical Theory and Computation 2021, 17 (6), 3360-3371.images_large_ct1c00026_0010
  7. Li, X.; Liu, J.; Qu, R.; Zhang, W.; Liu, Y.; Zhai, H.; Wei, Y.; Hu, H.-S.; Feng, L. Universal and tunable liquid–liquid separation by nanoparticle-embedded gating membranes based on a self-defined interfacial parameter. Nature Communications 2021, 12 (1), 80.
  8. Geng, L.; Weng, M.; Xu, C.-Q.; Zhang, H.; Cui, C.; Wu, H.; Chen, X.; Hu, M.; Lin, H.; Sun, Z.-D.;Hu, H.-S.; et al. Co13O8—metalloxocubes: a new class of perovskite-like neutral clusters with cubic aromaticity. National Science Review 2021, 8 (1), nwaa201.
  9. Cui, T.; Ma, L.; Wang, S.; Ye, C.; Liang, X.; Zhang, Z.; Meng, G.; Zheng, L.; Hu, H.-S.; Zhang, J.; et al. Atomically Dispersed Pt–N3C1 Sites Enabling Efficient and Selective Electrocatalytic C–C Bond Cleavage in Lignin Models under Ambient Conditions. Journal of the American Chemical Society 2021, 143 (25), 9429-9439.images_large_ja1c02328_0006

2020

  1. Zheng, Y.; Cao, C.-S.; Ma, W.; Chen, T.; Wu, B.; Yu, C.; Huang, Z.; Yin, J.; Hu, H.-S.; Li, J.; et al. 2-Butene Tetraanion Bridged Dinuclear Samarium(III) Complexes via Sm(II)-Mediated Reduction of Electron-Rich Olefins. Journal of the American Chemical Society 2020, 142 (24), 10705-10714.images_medium_ja0c01690_0011
  2. Zhang, B.; Yu, Y.; Zhang, Z.; Zhang, Y.-Y.; Jiang, S.; Li, Q.; Yang, S.; Hu, H.-S.; Zhang, W.; Dai, D.; et al. Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser. The Journal of Physical Chemistry Letters 2020, 11 (3), 851-855.
  3. Zhang, B.; Yu, Y.; Zhang, Y.-Y.; Jiang, S.; Li, Q.; Hu, H.-S.; Li, G.; Zhao, Z.; Wang, C.; Xie, H.; et al. Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer. Proceedings of the National Academy of Sciences 2020, 117 (27), 15423-15428.
  4. Yu, J.; Zhao, C.; Zhou, R.; Gao, W.; Wang, S.; Liu, K.; Chen, S.; Hu, K.; Mei, L.; Yuan, L.; Hu, H.-S.; et al. Visible-Light-Enabled C−H Functionalization by a Direct Hydrogen Atom Transfer Uranyl Photocatalyst. Chemistry–A European Journal 2020, 26 (69), 16521-16529.chem202003431-toc-0001-m
  5. Wu, C.; Zhao, C.; Zhou, J.; Hu, H.-S.; Li, J.; Wu, P.; Chen, C. Wet carbonate-promoted radical arylation of vinyl pinacolboronates with diaryliodonium salts yields substituted olefins. Communications Chemistry 2020, 3 (1), 92.Unsupported image type.
  6. Wang, Z.-L.; Hu, H.-S.; von Szentpály, L.; Stoll, H.; Fritzsche, S.; Pyykkö, P.; Schwarz, W. H. E.; Li, J. Understanding the Uniqueness of 2p Elements in Periodic Tables. Chemistry–A European Journal 2020, 26 (67), 15558-15564.Unsupported image type.
  7. Wang, J.-Q.; Chi, C.; Hu, H.-S.; Li, X.; Luo, M.; Li, J.; Zhou, M. Multiple Bonding Between Group 3 Metals and Fe(CO)3−. Angewandte Chemie International Edition 2020, 59 (6), 2344-2348.anie201914536-toc-0001-m
  8. Liu, J.; Wang, S.; Liu, N.; Yang, D.; Wang, H.; Hu, H.-S.; Zhuang, J.; Wang, X. Au-Polyoxometalates A-B-A-B Type Copolymer-Analogue Sub-1 nm Nanowires. Small 2020, 17 (4), 2006260.
  9. Li, W.-L.; Zhang, Q.; Chen, M.; Hu, H.-S.; Li, J.; Zhou, M. Formation and Characterization of a BeOBeC Multiple Radical Featuring a Quartet Carbyne Moiety. Angewandte Chemie International Edition 2020, 59 (17), 6923-6928.anie202000910-toc-0001-m
  10. Li, G.; Zhang, Y.-Y.; Li, Q.; Wang, C.; Yu, Y.; Zhang, B.; Hu, H.-S.; Zhang, W.; Dai, D.; Wu, G.; et al. Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube. Nature Communications 2020, 11 (1), 5449.

2019

  1. Xu, H.; Cao, C.-S.; Hu, H.-S.; Wang, S.-B.; Liu, J.-C.; Cheng, P.; Kaltsoyannis, N.; Li, J.; Zhao, B. High Uptake of ReO4− and CO2 Conversion by a Radiation-Resistant Thorium–Nickle [Th48Ni6] Nanocage-Based Metal–Organic Framework. Angewandte Chemie International Edition 2019, 58 (18), 6022-6027.anie201901786-toc-0001-m
  2. Wang, J.-Q.; Chi, C.; Lu, J.-B.; Meng, L.; Luo, M.; Hu, H.-S.; Zhou, M.; Li, J. Triple bonds between iron and heavier group-14 elements in the AFe(CO)3− complexes (A = Ge, Sn, and Pb). Chemical Communications 2019, 55 (40), 5685-5688.IMG_256
  3. Lu, J.-B.; Ma, X.-L.; Wang, J.-Q.; Jiang, Y.-F.; Li, Y.; Hu, H.-S.; Xiao, H.; Li, J. The df–d Dative Bonding in a Uranium–Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation. Inorganic Chemistry 2019, 58 (11), 7433-7439.images_large_ic-2019-00598w_0006
  4. Li, W.-L.; Chen, T.-T.; Jiang, Z.-Y.; Chen, W.-J.; Hu, H.-S.; Wang, L.-S.; Li, J. Probing the electronic structure of the CoB16− drum complex: Unusual oxidation state of Co−1. Chinese Journal of Chemical Physics 2019, 32 (2), 241-247.
  5. Kang, X.-M.; Hu, H.-S.; Wu, Z.-L.; Wang, J.-Q.; Cheng, P.; Li, J.; Zhao, B. An Ultrastable Matryoshka [Hf13] Nanocluster as a Luminescent Sensor for Concentrated Alkali and Acid. Angewandte Chemie International Edition 2019, 58 (46), 16610-16616.anie201907557-toc-0001-m
  6. Chi, C.; Wang, J.-Q.; Hu, H.-S.; Zhang, Y.-Y.; Li, W.-L.; Meng, L.; Luo, M.; Zhou, M.; Li, J. Quadruple bonding between iron and boron in the BFe(CO)3− complex. Nature Communications 2019, 10 (1), 4713.Unsupported image type.
  7. Chen, X.; Chen, T.-T.; Li, W.-L.; Lu, J.-B.; Zhao, L.-J.; Jian, T.; Hu, H.-S.; Wang, L.-S.; Li, J. Lanthanides with Unusually Low Oxidation States in the PrB3– and PrB4– Boride Clusters. Inorganic Chemistry 2019, 58 (1), 411-418.images_large_ic-2018-02572z_0008
  8. Cao, C.-S.; Hu, H.-S.; Li, J.; Schwarz, W. H. E. Physical origin of chemical periodicities in the system of elements. Pure and Applied Chemistry 2019, 91 (12), 1969-1999.graphic_j_pac-2019-0901_eq_4

2018

  1. Wang, J.-Q.; Chi, C.; Hu, H.-S.; Meng, L.; Luo, M.; Li, J.; Zhou, M. Triple Bonds Between Iron and Heavier Group 15 Elements in AFe(CO)3− (A=As, Sb, Bi) Complexes. Angewandte Chemie International Edition 2018, 57 (2), 542-546.anie201709875-toc-0001-m
  2. Song, Z.; Hu, H.-S.; Xu, H.; Li, Y.; Cheng, P.; Zhao, B. Heterolytic dissociative adsorption state of dihydrogen favored by interfacial defects. Applied Surface Science 2018, 433, 862-868.1-s2.0-S0169433217330702-fx1_lrg
  3. Li, W.-L.; Lu, J.-B.; Wang, Z.-L.; Hu, H.-S.; Li, J. Relativity–Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg). Inorganic Chemistry 2018, 57 (9), 5499-5506.images_large_ic-2018-004385_0005
  4. Li, W.-L.; Hu, H.-S.; Zhao, Y.-F.; Chen, X.; Chen, T.-T.; Jian, T.; Wang, L.-S.; Li, J. Recent Progress on the investigations of boron clusters and boron-based materials (I): borophene. SCIENTIA SINICA Chimica 2018, 48 (1674-7224), 98-107.figures-b71216ae43bb4f218ce4e20e8c251c45-N032017-00185-t4
  5. Hu, H.-S.; Kaltsoyannis, N. High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study. Chemistry–A European Journal 2018, 24 (2), 347-350.chem201705196-toc-0001-m
  6. Hu, H.-C.; Cui, P.; Hu, H.-S.; Cheng, P.; Li, J.; Zhao, B. Stable ZnI-Containing MOFs with Large [Zn70] Nanocages from Assembly of ZnII Ions and Aromatic [ZnI8] Clusters. Chemistry – A European Journal 2018, 24 (15), 3683-3688.chem201705173-toc-0001-m
  7. Atkinson, B. E.; Hu, H.-S.; Kaltsoyannis, N. Post Hartree–Fock calculations of pnictogen–uranium bonding in EUF3 (E=N–Bi). Chemical Communications 2018, 54 (79), 11100-11103.IMG_256

2017

  1. Hu, H.-S.; Kaltsoyannis, N. The shortest Th–Th distance from a new type of quadruple bond. Physical Chemistry Chemical Physics 2017, 19 (7), 5070-5076.IMG_256

Publications during Ph.D. Study and Postdoctoral Research

  1. Wang, Y.-L.; Hu, H.-S.; Li, W.-L.; Wei, F.; Li, J. Relativistic Effects Break Periodicity in Group 6 Diatomic Molecules. Journal of the American Chemical Society 2016, 138 (4), 1126-1129.images_large_ja-2015-11793r_0004
  2. Hu, H.-S.; Zhao, Y.-F.; Hammond, J. R.; Bylaska, E. J.; Aprà, E.; van Dam, H. J. J.; Li, J.; Govind, N.; Kowalski, K. Theoretical studies of the global minima and polarizabilities of small lithium clusters. Chemical Physics Letters 2016, 644, 235-242.1-s2.0-S0009261415009203-fx1_lrg
  3. Hu, H.-C.; Hu, H.-S.; Zhao, B.; Cui, P.; Cheng, P.; Li, J. Metal–Organic Frameworks (MOFs) of a Cubic Metal Cluster with Multicentered MnI-MnI Bonds. Angewandte Chemie International Edition 2015, 54 (40), 11681-11685.mcontent
  4. Gibson, J. K.; Hu, H.-S.; Van Stipdonk, M. J.; Berden, G.; Oomens, J.; Li, J. Infrared Multiphoton Dissociation Spectroscopy of a Gas-Phase Complex of Uranyl and 3-Oxa-Glutaramide: An Extreme Red-Shift of the [O═U═O]2+ Asymmetric Stretch. The Journal of Physical Chemistry A 2015, 119 (14), 3366-3374.images_large_jp-2014-12599e_0007
  5. Cui, P.; Hu, H.-S.; Zhao, B.; Miller, J. T.; Cheng, P.; Li, J. A multicentre-bonded [ZnI]8 cluster with cubic aromaticity. Nature Communications 2015, 6 (1), 6331.Unsupported image type.
  6. Chen, Q.; Li, W.-L.; Zhao, Y.-F.; Zhang, S.-Y.; Hu, H.-S.; Bai, H.; Li, H.-R.; Tian, W.-J.; Lu, H.-G.; Zhai, H.-J.; et al. Experimental and Theoretical Evidence of an Axially Chiral Borospherene. ACS Nano 2015, 9 (1), 754-760.images_large_nn-2014-06262c_0006
  7. Zhai, H.-J.; Zhao, Y.-F.; Li, W.-L.; Chen, Q.; Bai, H.; Hu, H.-S.; Piazza, Z. A.; Tian, W.-J.; Lu, H.-G.; Wu, Y.-B.; et al. Observation of an all-boron fullerene. Nature Chemistry 2014, 6 (8), 727-731.Unsupported image type.
  8. Qiu, Y.; Hu, H.-S.; Chen, G.; Li, J. Quadruple bonding of carbon in terminal carbides. Science China Chemistry 2014, 57 (3), 426-434.
  9. Piazza, Z. A.; Hu, H.-S.; Li, W.-L.; Zhao, Y.-F.; Li, J.; Wang, L.-S. Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets. Nature Communications 2014, 5 (1), 3113.Unsupported image type.
  10. Li, W.-L.; Zhao, Y.-F.; Hu, H.-S.; Li, J.; Wang, L.-S. [B30]−: A Quasiplanar Chiral Boron Cluster. Angewandte Chemie International Edition 2014, 53 (22), 5540-5545.mcontent (1)
  11. Li, W.-L.; Su, J.; Jian, T.; Lopez, G. V.; Hu, H.-S.; Cao, G.-J.; Li, J.; Wang, L.-S. Strong electron correlation in UO2−: A photoelectron spectroscopy and relativistic quantum chemistry study. The Journal of Chemical Physics 2014, 140 (9), 094306.1.4867278.figures.f2
  12. Li, W.-L.; Chen, Q.; Tian, W.-J.; Bai, H.; Zhao, Y.-F.; Hu, H.-S.; Li, J.; Zhai, H.-J.; Li, S.-D.; Wang, L.-S. The B35 Cluster with a Double-Hexagonal Vacancy: A New and More Flexible Structural Motif for Borophene. Journal of the American Chemical Society 2014, 136 (35), 12257-12260.images_large_ja-2014-07235s_0005
  13. Hu, H.-S.; Wei, F.; Wang, X.; Andrews, L.; Li, J. Actinide–Silicon Multiradical Bonding: Infrared Spectra and Electronic Structures of the Si(μ-X)AnF3 (An=Th,U; X=H,F) Molecules. Journal of the American Chemical Society 2014, 136 (4), 1427-1437.images_large_ja-2013-09527u_0003
  14. Hu, H.-S.; Bhaskaran-Nair, K.; Aprà, E.; Govind, N.; Kowalski, K. Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene. The Journal of Physical Chemistry A 2014, 118 (39), 9087-9093.images_large_jp-2014-021214_0007 (1)
  15. Duan, H.; Yan, N.; Yu, R.; Chang, C.-R.; Zhou, G.; Hu, H.-S.; Rong, H.; Niu, Z.; Mao, J.; Asakura, H.; et al. Ultrathin rhodium nanosheets. Nature Communications 2014, 5 (1), 3093.Unsupported image type.
  16. Berardo, E.; Hu, H.-S.; van Dam, H. J. J.; Shevlin, S. A.; Woodley, S. M.; Kowalski, K.; Zwijnenburg, M. A. Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT. Journal of Chemical Theory and Computation 2014, 10 (12), 5538-5548.images_large_ct-2014-00787x_0014
  17. Berardo, E.; Hu, H.-S.; Shevlin, S. A.; Woodley, S. M.; Kowalski, K.; Zwijnenburg, M. A. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description. Journal of Chemical Theory and Computation 2014, 10 (3), 1189-1199.images_large_ct-2013-010273_0011
  18. Li, W.-L.; Hu, H.-S.; Jian, T.; Lopez, G. V.; Su, J.; Li, J.; Wang, L.-S. Probing the electronic structures of low oxidation-state uranium fluoride molecules UFx− (x = 2−4). The Journal of Chemical Physics 2013, 139 (24), 244303.
  19. Hu, H.-S.; Kowalski, K. Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach. Journal of Chemical Theory and Computation 2013, 9 (11), 4761-4768.images_large_ct-2013-00501z_0003
  20. Gong, Y.; Hu, H.-S.; Tian, G.; Rao, L.; Li, J.; Gibson, J. K. A Tetrapositive Metal Ion in the Gas Phase: Thorium(IV) Coordinated by Neutral Tridentate Ligands. Angewandte Chemie International Edition 2013, 52 (27), 6885-6888.mcontent (2)
  21. Gong, Y.; Hu, H.-S.; Rao, L.; Li, J.; Gibson, J. K. Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl–, Neptunyl–, and Plutonyl–Diglycolamide Complexes. The Journal of Physical Chemistry A 2013, 117 (40), 10544-10550.images_large_jp-2013-076977_0005
  22. Berardo, E.; Hu, H.-S.; Kowalski, K.; Zwijnenburg, M. A. Coupled cluster calculations on TiO2 nanoclusters. The Journal of Chemical Physics 2013, 139 (6), 064313.1.4817536.figures.f1
  23. Hu, H.-S.; Qiu, Y.-H.; Xiong, X.-G.; Schwarz, W. H. E.; Li, J. On the maximum bond multiplicity of carbon: unusual C≣U quadruple bonding in molecular CUO. Chemical Science 2012, 3 (9), 2786-2796.IMG_256
  24. Wang, X.; Cho, H.-G.; Andrews, L.; Chen, M.; Dixon, D. A.; Hu, H.-S.; Li, J. Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide−Methylene Complexes CH2LnF2 with Single Ln−C Bonds. The Journal of Physical Chemistry A 2011, 115 (10), 1913-1921.images_large_jp-2010-11592e_0011
  25. Pal, R.; Huang, W.; Wang, Y.-L.; Hu, H.-S.; Bulusu, S.; Xiong, X.-G.; Li, J.; Wang, L.-S.; Zeng, X. C. Chemisorption-Induced 2D–3D–2D Structural Transitions in Gold Heptamer: (CO)nAu7– (n = 1–4). The Journal of Physical Chemistry Letters 2011, 2 (18), 2288-2293.images_large_jz-2011-01023q_0005
  26. Xiao, H.; Hu, H.-S.; Schwarz, W. H. E.; Li, J. Theoretical Investigations of Geometry, Electronic Structure and Stability of UO6: Octahedral Uranium Hexoxide and Its Isomers. The Journal of Physical Chemistry A 2010, 114 (33), 8837-8844.images_large_jp-2010-02107n_0006
  27. Li, J.; Kathmann, S. M.; Hu, H.-S.; Schenter, G. K.; Autrey, T.; Gutowski, M. Theoretical Investigations on the Formation and Dehydrogenation Reaction Pathways of H(NH2BH2)nH (n = 1−4) Oligomers: Importance of Dihydrogen Interactions. Inorganic Chemistry 2010, 49 (17), 7710-7720.images_large_ic-2010-00418a_0005
  28. Hu, H.-S.; Wu, G. S.; Li, J. Theoretical investigations on actinide complexes with multiple-bonds. He-Huaxue yu Fangshe Huaxue/Journal of Nuclear and Radiochemistry 2009, 31, 25-34.
  29. Lyon, J. T.; Andrews, L.; Hu, H.-S.; Li, J. Infrared Spectra and Electronic Structures of Agostic Uranium Methylidene Molecules. Inorganic Chemistry 2008, 47 (5), 1435-1442.images_large_ic-2007-01786h_0007
  30. Lyon, J. T.; Cho, H.-G.; Andrews, L.; Hu, H.-S.; Li, J. Infrared and DFT Investigations of the XCReX3 and HCReX3 Complexes:  Jahn−Teller Distortion and the Methylidyne C−X(H) Stretching Absorptions. Inorganic Chemistry 2007, 46 (21), 8728-8738.images_large_ic701014un00001
  31. Lyon Jonathan, T.; Hu, H.-S.; Andrews, L.; Li, J. Formation of unprecedented actinidecarbon triple bonds in uranium methylidyne molecules. Proceedings of the National Academy of Sciences 2007, 104 (48), 18919-18924.
  32. Li, J.; Hu, H.-S.; Lyon, J. T.; Andrews, L. Chirality, Agostic Interactions, and Pyramidality in Actinide Methylidene Complexes. Angewandte Chemie International Edition 2007, 46 (47), 9045-9049.mcontent (3)