2025
(108) Zhang, G.-Z.; Huang, J.-C.; Ye, L.-W.; Li, J.; Hu, H.-S.* Scalable quantum simulations of molecular systems via improved optimization of neural quantum states. J. Chem. Phys. 2025, 162 (22).
(107) Ye, L.-W.; Hu, H.-S.; Schwarz, W. H. E.; Li, J.* Physical Origin and Periodicity of the Highest Oxidation States in Heavy-Element Chemistry. Acc. Chem. Res. 2025, 58 (12), 1903-1912.
(106) Feng, B.#; Ye, L.-W.#; Wang, N.; Hu, H.-S.; Li, J.*; Tamm, M.; Chen, Y.* Cerium(IV)-Alkyl, -Aryl, and -Alkynyl Complexes Synthesized by an Energy-Level Match Strategy. CCS Chem. 2025, 7 (4), 1043-1053.
(105) Zhang, Z.-H.; Wei, S.-R.; Zhao, X.-K.; He, Y.; Ye, L.-W.; Tian, C.-Y.; Hu, H.-S.*; Li, J.* Theoretical Design for Thorium-Containing Two-Dimensional Materials. Inorg. Chem. 2025, 64 (5), 2415-2424.
(104) Zhao, X.-K.; Zhao, J.; Wei, S.-R.; Qiu, Y.-Z.; He, Y.; Hu, H.-S.*; Li, J.* A design strategy for single-molecule magnet materials with fullerene confinement-induced unpaired f-electrons. Chem. Sci. 2025, 16 (26), 12087-12095.
(103) Wei, S.-R.; Hu, H.-S.; Schwarz, W. H. E.*; Li, J.* Valence activity of SO-coupled atomic core shells in solid compounds of heavy elements. Chem. Sci. 2025, 16 (16), 6744-6754.
(102) Jiang, H.#; Zhao, J.#; Meng, Q.; Zhao, X.-K.; Guo, M.; Hu, H.-S.; Li, J.*; Chen, N.* A lanthanide–carbon triple bond stabilized within a fullerene cage. Nat. Chem. 2025.
(101) Liu, H.#; Wei, S.#; Cheng, X.; Xu, C.*; Hu, H.*; Sun, T.* Interactions of perrhenate (ReO4−) and pertechnetate (TcO4−) with the uranyl ion (UO22+) in acetonitrile solution: spectroscopy and theoretical calculations. Dalton Trans. 2025, 54 (4), 1528-1540.
2024
(100) Li, X.*#; Huang, J.-C.#; Zhang, G.-Z.#; Li, H.-E.; Shen, Z.-P.; Zhao, C.; Li, J.; Hu, H.-S.* Improved optimization for the neural-network quantum states and tests on the chromium dimer. The Journal of Chemical Physics 2024, 160 (23).
(99) Li, H.-E.; Li, X.; Huang, J.-C.; Zhang, G.-Z.; Shen, Z.-P.; Zhao, C.; Li, J.; Hu, H.-S.* Variational quantum imaginary time evolution for matrix product state Ansatz with tests on transcorrelated Hamiltonians. The Journal of Chemical Physics 2024, 161 (14).
(98) Zhao, X.-K.; Zhang, Y.-Y.; Zhao, J.; Hu, H.-S.*; Li, J.* Understanding the Electronic Structure and Chemical Bonding in the 2D Fullerene Monolayer. Inorganic Chemistry 2024, 63 (25), 11572-11582.
(97) Zhang, Z.-h.; Wei, S.-R.; Ye, L.-W.; He, Y.; Hu, H.-S.*; Li, J.* Theoretical Design of Thorium Nitride MXenes. Inorganic Chemistry 2024, 63 (42), 19619-19629.
(96) Zhang, Y.-Y.#; Zheng, H.#; Wang, T.; Jiang, S.; Yan, W.; Wang, C.; Zhao, Y.; Lu, J.-B.; Hu, H.-S.; Yang, J.; Zhang W.--Q.; Wu, G.-R.; Xie, H.; Li, G.*; Jiang, L.*; Yang, X.-M.; Li, J.* Spectroscopic and Theoretical Identifications of Two Structural Motifs of (H2O)10 Cluster. The Journal of Physical Chemistry Letters 2024, 15 (11), 3055-3060.
(95) Ye, L.-W.; Zhang, Z.-H.; He, Y.; Wei, S.-R.; Lu, J.-B.; Hu, H.-S.*; Li, J.* Is pentavalent Pr(v) feasible in solid CsPrF6? Dalton Transactions 2024, 53 (36), 15198-15204.
(94) Xu, L.#; Zhao, X.-K.#; Cao, H.; Hu, H.-S.*; Li, J.; Chen, J.; Xu, C.* Complexation of Hexavalent Neptunium(VI) with Oxydiacetic Acid and Its Amide Derivatives in Aqueous Solution: Spectrophotometry and DFT Calculations. Inorganic Chemistry 2024, 63 (14), 6173-6183.
(93) Tang, D.; Qu, R.; Xiang, H.; He, E.; Hu, H.; Ma, Z.; Liu, G*.; Wei, Y.*; Ji, J.* Highly Stretchable Composite Conductive Fibers (SCCFs) and Their Applications. Polymers 2024, 16 (19), 2710.
(92) Song, J.; Li, X.; Xu, X.; Lu, J.; Hu, H.*; Li, J.* Development of Multiscale Force Field for Actinide (An3+) Solutions. Journal of Chemical Theory and Computation 2024, 20 (22), 9799-9813.
(91) Liu, H.#; Wei, S.#; Cheng, X.; Xu, C.*; Hu, H.-S.*; Sun, T.* Interactions of perrhenate (ReO4−) and pertechnetate (TcO4−) with the uranyl ion (UO22+) in acetonitrile solution: spectroscopy and theoretical calculations. Dalton Transactions 2025.
(90) Liang, Z.-L.#; Zhang, Z.-H.#; Jiao, Y.-E.; Xu, H.*; Hu, H.-S.*; Zhao, B.* Highly Stable 72-Nuclearity Nanocages for Efficient Synthesis of Aryl Nitriles via Ni/Cu Synergistic Catalysis. Journal of the American Chemical Society 2024, 146 (15), 10776-10784.
(89) He, Y.; Lu, J.-B.; Zhang, Y.-Y.; Hu, H.-S.*; Li, J.* Structures of Th4+ aqueous solutions: insights from AIMD and metadynamics simulations. Physical Chemistry Chemical Physics 2024, 26 (37), 24447-24454.
(88) Feng, B.#; Ye, L.-W.#; Wang, N.; Hu, H.-S.; Li, J.*; Tamm, M.; Chen, Y.* Cerium(IV)-Alkyl, -Aryl, and -Alkynyl Complexes Synthesized by an Energy-Level Match Strategy. CCS Chemistry 2024, 1-11.
(87) Deng, C.#; Xu, X.-C.#; Sun, R.; Wang, Y.; Wang, B.-W.; Hu, H.-S.; Huang, W.* Topology-Dependent Synthesis, Structures, and Bonding Interactions of Uranium Polyarene Complexes. Organometallics 2024, 43 (2), 174-190.
(86) Li, X.; Huang, J.-C.; Zhang, G.-Z.; Li, H.-E.; Cao, C.-S.; Lv, D.; Hu, H.-S.* A Nonstochastic Optimization Algorithm for Neural-Network Quantum States. Journal of Chemical Theory and Computation 2023, 19 (22), 8156-8165.
2023
(85) 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.
(84) 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.
(83) 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.
(82) 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.
(81) 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.
(80) 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.
(79) 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.
(78) 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).
(77) 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
(76) 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, DOI: 10.39/D2SC02852B.
(75) 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.
(74) 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.
(73) 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, 13, 8518-8525.
(72) Zhang, Y.-Y.#; Wang, C.#; Li, G.#; Zang, X.; Yu, Y.; Hu, H.-S.; Yang, J.; Zhang, W.; Dai, D.; Wu, G.*; Jiang, L.*; Li, J.* Infrared spectroscopic signature of the structural diversity of the water heptamer. Cell Reports Physical Science 2022, 3 (2), 100748.
(71) 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.
(70) 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.
(69) 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.
(68) 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.
2021
(67) 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.
(66) Xu, X.-C.; Zhao, X.-K.; Hu, H.-S.* Ligands enhanced the AcAc triple bond. Physical Chemistry Chemical Physics 2021, 23 (17), 10244-10250.
(65) Xiong, Y.; Wang, S.; Chen, W.; Zhang, J.; Li, Q.; Hu, H.-S.*; Zheng, L.*; Yan, W.; Gu, L.; Wang, D.*; Li, Y. Construction of Dual-Active-Site Copper Catalyst Containing both Cu-N3 and Cu-N4 Sites. Small 2021, 17 (8), 2006834.
(64) 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.
(63) 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.
(62) 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.
(61) 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.
(60) 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.; Wang, X.; Li, J.; Zheng, J.; Luo, Z.*; Pan, F.*; Yao, J.* Co13O8—metalloxocubes: a new class of perovskite-like neutral clusters with cubic aromaticity. National Science Review 2021, 8 (1), nwaa201.
(59) Cui, T.#; Ma, L.#; Wang, S.#; Ye, C.; Liang, X.; Zhang, Z.; Meng, G.; Zheng, L.; Hu, H.-S.; Zhang, J.*; Duan, H.*; Wang, D.*; Li, Y. 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.
2020
(58) Zheng, Y.#; Cao, C.-S.#; Ma, W.#; Chen, T.; Wu, B.; Yu, C.; Huang, Z.; Yin, J.; Hu, H.-S.*; Li, J.; Zhang, W.-X.*; Xi, Z. 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.
(57) Zhang, B.#; Yu, Y.#; Zhang, Z.#; Zhang, Y.-Y.#; Jiang, S.; Li, Q.; Yang, S.; Hu, H.-S.; Zhang, W.; Dai, D.; Wu, G.; Li, J.*; Zhang, D.H.*; Yang, X.*; Jiang L.* 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.
(56) Zhang, B.#; Yu, Y.#; Zhang, Y.-Y.#; Jiang, S.; Li, Q.; Hu, H.-S.; Li, G.; Zhao, Z.; Wang, C.; Xie, H.; Zhang, W.; Dai, D.; Wu,G.; Zhang, D.H.; Jiang, L.*; Li, J.*; Yang, X.* 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.
(55) Yu, J.#; Zhao, C.#; Zhou, R.; Gao, W.; Wang, S.; Liu, K.; Chen, S.; Hu, K.; Mei, L.*; Yuan, L.; Chai, Z.; Hu, H.-S.; Shi, W.* Visible-Light-Enabled C−H Functionalization by a Direct Hydrogen Atom Transfer Uranyl Photocatalyst. Chemistry–A European Journal 2020, 26 (69), 16521-16529.
(54) 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.
(53) 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.
(52) 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.
(51) 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.
(50) 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.
(49) Li, G.#; Zhang, Y.-Y.#; Li, Q.#; Wang, C.; Yu, Y.; Zhang, B.; Hu, H.-S.; Zhang, W.; Dai, D.; Wu, G.; Zhang, D.H.; Li, J.*; Yang, X.*; Jiang, L.* Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube. Nature Communications 2020, 11 (1), 5449.
2019
(48) 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.
(47) 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.
(46) 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.
(45) 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.
(44) 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.
(43) 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.
(42) 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.
(41) 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.
2018
(40) 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.
(39) 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.
(38) 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.
(37) 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.
(36) 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.
(35) 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.
(34) 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.
2017
(33) 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.
Publications during Ph.D. Study and Postdoctoral Research
(32) 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.
(31) 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.
(30) 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.
(29) 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.
(28) 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.
(27) 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.
(26) 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.
(25) Qiu, Y.; Hu, H.-S.; Chen, G.; Li, J.* Quadruple bonding of carbon in terminal carbides. Science China Chemistry 2014, 57 (3), 426-434.
(24) 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.
(23) 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.
(22) 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.
(21) 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.
(20) 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.
(19) 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.
(18) Duan, H.; Yan, N.; Yu, R.; Chang, C.-R.; Zhou, G.; Hu, H.-S.; Rong, H.; Niu, Z.; Mao, J.; Asakura, H.; Tanaka, T.; Dyson, P. J.; Li, J.*; Li, Y.* Ultrathin rhodium nanosheets. Nature Communications 2014, 5 (1), 3093.
(17) 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.
(16) 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.
(15) 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.
(14) 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.
(12) 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.
(12) 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.
(11) 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.
(10) 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.
(9) 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.
(8) 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.
(7) 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.
(6) 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.
(5) 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.
(4) 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.
(3) Lyon, J. T.; Cho, H.-G.; Andrews, L.; Hu, H.-S.; Li, J.* Infrared and DFT Investigations of the XCReX3 and HC
ReX3 Complexes: Jahn−Teller Distortion and the Methylidyne C−X(H) Stretching Absorptions. Inorganic Chemistry 2007, 46 (21), 8728-8738.
(2) 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.
(1) 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.
