Full List of Publications (by paper)

305) J. Yu, B. Zhang, Y. Z hang, C.-Q. Xu, W. Zhuo, J. Ge, J. Li, N. Gao, Y. Li, M. Yang, "A Binding-Block Ion Selective Mechanism Revealed by a Na/K Selective Channel", Protein Cell 2018, 9(7), 629-639, DOI: 10.1007/s13238-017-0465-8

304) X. Wang, H. Xiao, A. Li, Z. Li, S. Liu, Q. Zhang, Y. Gong, L. Zheng, Y. Zhu, C. Chen, D. Wang, Q. Peng, L. Gu, X. Han, J. Li, Y. Li, “Constructing NiCo/Fe₃O₄ Heteroparticles within MOF-74 for Efficient Oxygen Evolution Reactions”, J. Am. Chem. Soc. 2018, 140 (45), 15336–15341, DOI: 10.1021/jacs.8b08744

303) G. Xiang, Y. Tang, Z. Liu, W. Zhu, H. Liu, J. Wang, G. Zhong, J. Li, X. Wang, “Probing Ligand-Induced Cooperative Orbital Redistribution That Dominates Nanoscale Molecule-Surface Interactions with One-Unit-Thin TiO₂ Nanosheets”, Nano Lett. 2018, 18(12), 7809-7815, DOI: 10.1021/acs.nanolett.8b03572

302) Y.-F. Jiang, X.-L. Ma, J.-B. Lu, J.-Q. Wang, H. Xiao, J. Li, “N₂ Reduction on Fe-Based Complexes with Different Supporting Main-Group Elements: Critical Roles of Anchor and Peripheral Ligand”, Small Methods 2018, 1800340, DOI: 10.1002/smtd.201800340

301) W.-L. Li, C. Ertural, D. Bogdanovski, J. Li, R. Dronskowski, “Chemical Bonding of Crystalline LnB₆ (Ln=La−Lu) and Its Relationship with Ln₂B₈ Gas-Phase Complexes”, Inorg. Chem. 2018, 57(20), 12999-13008, DOI: 10.1021/acs.inorgchem.8b02263

300-251

300) C. Liu, L.-J. Li, I. A. Popov, R. J. Wilson, C.-Q. Xu, J. Li, A. I. Boldyrev, Z.-M. Sun, “Symmetry Reduction upon Size Mismatch: The Non-Icosahedral Intermetalloid Cluster [Co@Ge₁₂]³⁻ ", Chin. J. Chem. 2018, 36(12), 1165-1168, DOI: 10.1002/cjoc.201800434

299) G.-Q. Ren, Y. Tang, K.-P. Liu, Y. Su, S. Miao, W. Liu, W.-M. Cong, X.-D. Wang, W.-Z. Li, J. Li, T. Zhang, "Exceptional Antisintering Gold Nanocatalyst for Diesel Exhaust Oxidation", Nano Lett. 2018, 18(10), 6489-6493, DOI: 10.1021/acs.nanolett.8b03003

298) J.-C. Liu, Y. Tang, Y.-G. Wang, T. Zhang, J. Li, "Theoretical Understanding of the Stability of Single-Atom Catalysts", Natl. Sci. Rev. 2018, 5(5), 638-641, DOI:10.1093/nsr/nwy094

297) M. Hu, S. Zhao, S. Liu, C. Chen, W. Chen, W. Zhu, C. Liang, W.-C. Cheong, Y. Wang, Y. Yu, Q. Peng, K. Zhou, J. Li, Y. Li, “MOF-Confined Sub-2 nm Atomically Ordered Intermetallic PdZn Nanoparticles as High-Performance Catalysts for Selective Hydrogenation of Acetylene”, Adv. Mater. 2018, 30, 1801878, DOI: 10.1002/adma.201801878

296) J.-B. Liu, X. Chen, J.-B. Lu, H.-Q. Cui, J. Li, “Polarizable Force Field Parameterization and Theoretical Simulations of ThCl₄-LiCl Molten Salts”, J. Comp. Chem. 2018, 39(29), 2432-2438, DOI: 10.1002/jcc.25558

295) Y. He, J.-C. Liu, L. Luo, Y.-G. Wang, J. Zhu, Y. Du, J. Li, S. X. Mao, C. Wang, “Size-Dependent Dynamic Structures of Supported Gold Nanoparticles in CO Oxidation Reaction Condition”, Proc. Natl. Acad. Sci. USA 2018, 115(30), 7700-7705, DOI: 10.1073/pnas.1800262115

294) W.-L. Li, T.-T. Chen, D.-H. Xing, X. Chen, J. Li, L.-S. Wang, “Observation of Highly Stable and Symmetric Lanthanide Octa-Boron Inverse Sandwich Complexes”, Proc. Natl. Acad. Sci. USA 2018, 115(30), E6972-E6977, DOI: 10.1073/pnas.1806476115

293) Y. Wang, J. Li, "《计算化学实验》的课程建设", 《大学化学》 2018, 33(10), 25-32, DOI: 10.3866/PKU.DXHX201805020

292) X. Zhang, W. Li, L. Feng, X. Chen, A. Hansen, S. Grimme, S. Fortier, D.-C. Sergentu, T. J. Duignan, J. Autschbach, S. Wang, Y. Wang, G. Velkos, A. A. Popov, N. Aghdassi, S. Duhm, X. Li, J. Li, L. Echegoyen, W.H.E. Schwarz, N. Chen, “A Diuranium Carbide Cluster Stabilized inside a C₈₀ Fullerene Cage”, Nature Commun. 2018, 9, 2753, DOI: 10.1038/s41467-018-05210-8

291) X. Chen, M. S. Jørgensen, J. Li, B. Hammer, "Atomic Energies from a Convolutional Neural Network", J. Chem. Theory Comput. 2018, 14(7), 3933-3942, DOI: 10.1021/acs.jctc.8b00149

290) S. Wei, A. Li , J.-C. Liu , Z. Li , W. Chen , Y. Gong , Q. Zhang , W.-C. Cheong , Y. Wang , L. Zheng , H. Xiao , C. Chen , D. Wang , Q. Peng , L. Gu , X. Han , J. Li, Y. Li, "Direct Observation of Noble Metal Nanoparticles Transforming to Thermal Stable Single Atoms", Nature Nanotech. 2018, 13, 856-861, DOI: 10.1038/s41565-018-0197-9

289) W. Wang, C.-Q. Xu, Y. Fang, Y. Zhao, J. Li, X. Wang, “An Isolable Diphosphene Radical Cation Stablized by Three-Center Three-Election π-Bonding with Chromium: End-on versus Side-on Coordination”, Angew. Chem. Int. Ed. 2018, 57(30), 9419-9424, DOI: 10.1002/anie.201805115 and Angew. Chem. 2018, 130(30), 9563-9568, DOI:10.1002/ange.201805115

288) B. Tang, W.-L. Li, Y. Jiao, J.-B. Lu, J.-F. Xu, Z. Wang, J. Li, X. Zhang, "A Supramolecular Radical Cation: Folding-Enhanced Electrostatic Effect for Promoting Radical-Mediated Oxidation", Chem. Sci. 2018, 9(22), 5015-5020, DOI: 10.1039/c8sc01434e

287) A. Wang, J. Li, T. Zhang, “Heterogeneous Single-Atom Catalysis”, Nature Rev. Chem. 2018, 2, 65-81, DOI: 10.1038/s41570-018-0010-1

286) Y. Dong, Y. Mu, Y. Xie, Y. Zhang, Y. Han, Y. Zhou, W. Wang, Z. Liu, M. Wu, H. Wang, M. Pan, N. Xu, C.-Q. Xu, M. Yang, S. Fan, H. Deng, T. Tan, X. Liu, L. liu, J. Li, J. Wang, X. Fang, Y. Feng, "Structural Basis of Ubiquitin Modification by the Legionella Effector SdeA", Nature 2018, 557, 674-678, DOI:10.1038/s41586-018-0146-7

285) K. Ahmad, C.-R. Chang, J. Li, "Mechanistic Investigations of Co(II)-Catalyzed C-N Coupling Reactions", J. Organomet. Chem. 2018, 868, 144-153, DOI: 10.1016/j.jorganchem.2018.05.013

284) W. Liu, Y. Chen, H. Qi, L. Zhang, W. Yan, X. Liu, X. Yang, S. Miao, W. Wang, C. Liu, A. Wang, J. Li, T. Zhang， “A Durable Nickel Single-Atom Catalyst for Hydrogenation Reactions and Cellulose Valorization under Harsh Conditions”, Angew. Chem. Int. Ed. 2018, 57(24), 7071-7075, DOI: 10.1002/anie.201802231 and Angew. Chem. 2018, 130(24), 7189-7193, DOI: 10.1002/ange.201802231

283) G. Ou, Y. Xu, B. Wen, R. Lin, B. Ge, Y. Tang, Y. Liang, C. Yang, K. Huang, D. Zu, R. Yu, W. Chen, J. Li, H. Wu, L.-M. Liu, Y. Li, "Tuning Defects in Oxides at Room Temperature by Lithium Reduction", Nature Commun. 2018, 9, 1302, DOI: 10.1038/s41467-018-03765-0

282) W.-L. Li, J.-B. Lu, Z.-L. Wang, H.-S. Hu, J. Li, "Relativity−Induced Bonding Pattern Change in Coinage Metal Dimers M₂ (M = Cu, Ag, Au, Rg)", Inorg. Chem. 2018, 57(9), 5499-5506, DOI: 10.1021/acs.inorgchem.8b00438

281) J.-C. Liu, X.-L. Ma, Y. Li, Y.-G. Wang, H. Xiao, J. Li, "Heterogeneous Fe₃ Single-Cluster Catalyst for Ammonia Synthesis via An Associative Mechanism", Nature Commun. 2018, 9, 1610, DOI: 10.1038/s41467-018-03795-8

280) T. Li, F. Liu, Y. Tang, L. Li, S. Miao, Y. Su, J. Zhang, J. Huang, H. Sun, M. Haruta, A. Wang, B. Qiao, J. Li, T. Zhang, "Maximizing the Number of Interfacial Sites in Single-Atom Catalyst for the Highly Selective, Solvent-Free Oxidation of Primary Alcohol", Angew. Chem. Int. Ed. 2018, 57(26), 7795-7799, DOI: 10.1002/anie.201803272 and Angew. Chem. 2018, 130(26), 7921-7925, DOI: 10.1002/ange.201803272

279) Y. Yi, B. Adrjan, J. Wlodarz, J. Li, K. Jackowski, S. Roszak, "NMR Measurements and DFT Studies of Nuclear Magnetic Shielding in Emodin and Chuanxiongzine Molecules", J. Mol. Struct. 2018, 1166, 304-310, DOI: 10.1016/j.molstruc.2018.04.053

278) Y. Wang, H. Zhuo, X. Zhang, X. Dai, K. Yu, C. Luan, L. Yu, Y. Xiao, J. Li, M. Wang, F. Gao, "Synergistic Effect between Undercoordinated Platinum Atoms and Defective Nickel Hydroxide on Enhanced Hydrogen Evolution Reaction in Alkaline Solution", Nano Energy 2018, 48, 590-599, DOI: 10.1016/j.nanoen.2018.03.080

277) J.-B. Lu, X.-L. Ma, J.-Q. Wang, J.-C. Liu, H. Xiao, J. Li, "Efficient Nitrogen Fixation via a Redox-Flexible Single-Fe-Site With Reverse-Dative Fe→B σ Bonding", J. Phys. Chem. A 2018, 122(18), 4530-4537, DOI: 10.1021/acs.jpca.8b02089

276) J. Jian, S.-X. Hu, W.-L. Li, M. J. v. Stipdonk, J. Martens, G. Berden, J. Oomens, J. Li, J. K. Gibson, "Uranyl/12-crown-4 Ether Complexes and Derivatives: Structural Characterization and Isomeric Differentiation", Inorg. Chem. 2018, 57(7), 4125-4134, DOI: 10.1021/acs.inorgchem.8b00306

275) Q. T. Tran, S.-J. Lu, L.-J. Zhao, X.-L. Xu, H.-G. Xu, V. T. Tran, J. Li, W.-J. Zheng, "Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and Ab Initio Calculations", J. Phys. Chem. A 2018, 122(13), 3374-3382, DOI: 10.1021/acs.jpca.8b01366

274) Y. Pan, R. Lin, Y. Chen, S. Liu, W. Zhu, X. Cao, W. Chen, K. Wu, W.-C. Cheong, Y. Wang, L. Zheng, J. Luo, Y. Lin, Y. Liu, C. Liu, J. Li, Q. Lu, X. Chen, D. Wang, Q. Peng, C. Chen, Y. Li, "Design of Single-Atom Co-N₅ Catalytic Site: A Robust Electrocatalyst for CO₂ Reduction with Nearly 100% CO Selectivity and Remarkable Stability", J. Am. Chem. Soc. 2018, 140(12), 4218-4221, DOI: 10.1021/jacs.8b00814

273) W.-L. Li, J.-B. Lu, L. Zhao, R. Ponec, D. L. Cooper, J. Li, G. Frenking, "Electronic Structure and Bonding Situation in M₂O₂ (M = Be, Mg, Ca) Rhombic Clusters", J. Phys. Chem. A 2018, 122(10), 2816-2822, DOI: 10.1021/acs.jpca.8b01335

272) S.-X. Hu, J.-J. Liu, J. K. Gibson , J. Li, "Periodic Trends in Actinyl Thio-Crown Ether Complexes", Inorg. Chem. 2018, 57(5), 2899-2907, DOI: 10.1021/acs.inorgchem.7b03277

271) H.-C. Hu, P. Cui, H.-S. Hu, P. Cheng, J. Li, B. Zhao, "Stable Zn^I-Containing MOFs with Large [Zn₇₀] Nanocages from Assembly of Zn^II ions and Aromatic [Zn^I₈] Clusters", Chem.-Eur. J. 2018, 24(15), 3637, DOI: 10.1002/chem.201800203

270) J.-X. Liang, Q. Yu, X. Yang, T. Zhang, J. Li, "A Systematic Theoretical Study on the FeO_x-Supported Single-Atom Catalysts: M₁/FeO_x for CO Oxidation", Nano Res. 2018, 11(3), 1599-1611, DOI: 10.1007/s12274-017-1775-0

269) K. Ahmad, C.-R. Chang, J. Li, "Theoretical Studies on Copper-Catalyzed Arylation of Nitrogen Heterocycles from Benzenediazonium Acetate under Ligand-Free Conditions", J. Organomet. Chem. 2018, 864, 50-57, DOI: 10.1016/j.jorganchem.2018.01.006

268) S.-X. Hu, W.-L. Li, J.-B. Lu, J. L. Bao, H. S. Yu, D. G. Truhlar, J. K. Gibson, J. Marcalo, M. Zhou, S. Riedel, W.H.E. Schwarz, J. Li, "On Upper Limits of Oxidation-States in Chemistry", Angew. Chem. Int. Ed. 2018, 57(12), 3242-3245, DOI: 10.1002/anie.201711450 and Angew. Chem. 2018, 130(12), 3297-3300, DOI: 10.1002/ange.201711450

267) W.-L. Li, H.-S. Hu, Y.-F. Zhao, X. Chen, T.-T. Chen, T. Jian, L.-S. Wang, J. Li,"Recent Progress on the Investigations of Boron Clusters and Boron- Based Materials(I): Borophene", Scientia Sinica Chimica 2018, 48(2), 98-107, DOI: 10.1360/N032017-00185(in Chinese). 李婉璐, 胡憾石, 赵亚帆, 陈欣, 陈藤藤, 简添, 王来生, 李隽, 硼团簇及其材料化学研究进展( I ) : 硼墨烯 (borophene), 中国科学：化学.

266) X.-L. Ma, J.-C. Liu, H. Xiao, J. Li, "Surface Single-Cluster Catalyst for N₂-to-NH₃ Thermal Conversion", J. Am. Chem. Soc. 2018, 140(1), 46-49, DOI: 10.1021/jacs.7b10354

265) S. Zhang, Y. Tang, L. Nguyen, Y.-F. Zhao, Z. Wu, T.-W. Goh, J. J. Liu, Y. Li, T. Zhu, W. Huang, A. I. Frenkel, J. Li, F. F. Tao,"Catalysis on Singly Dispersed Rh Atoms Anchored on an Inert Support" , ACS Catal. 2018, 8(1), 110-121, DOI: 10.1021/acscatal.7b01788

264) J.-Q. Wang, C. Chi, H.-S. Hu, L. Meng, M. Luo, J. Li, M. Zhou, "Triple Bonds Between Iron and Heavier Group 15 Elements in AFe(CO)₃^- (A = As, Sb, Bi) Complexes", Angew. Chem. Int. Ed. 2018, 57(2), 542-546, DOI: 10.1002/anie.201709875 and Angew. Chem. 2018, 130(2), 551-555, DOI: 10.1002/ange.201709875

263) H. Xu, C.-Q. Xu, D. Cheng, J. Li, "Identification of Activity Trends for CO Oxidation on Supported Transition-Metal Single Atom Catalysts", Catal. Sci. Technol. 2017, 7(24), 5860-5871, DOI: 10.1039/C7CY00464H

262) W.-L. Li, X. Chen, T. Jian, T.-T. Chen, J. Li, L.-S. Wang, "From Planar Boron Clusters to Borophenes and Metalloborophenes", Nature Rev. Chem. 2017, 1, 71, DOI: 10.1038/s41570-017-0071

261) H.-R. Li, H. Liu, X.-X. Tian, W.-Y. Zan, Y.-W. Mu, H.-G. Lu, J. Li, Y.-K. Wang, S.-D. Li, "Structural Transition in Metal-Centered Boron Clusters: from Tubular Molecular Rotors Ta@B₂₁ and Ta@B₂₂⁺ to Cage-Like Endohedral Metalloborospherene Ta@B₂₂⁻", Phys. Chem. Chem. Phys. 2017, 19(39), 27025-27030, DOI: 10.1039/C7CP05179D

260) J. Li, J. (Jingyue) Liu, T. Zhang, "Preface to the Special Issue of the International Symposium on Single-Atom Catalysis (ISSAC-2016)", Chin. J. Catal. 2017, 38(9), 1431-1431. DOI: 10.1016/S1872-2067(17)62895-X

259) S.-X. Hu, W.-L. Li, L. Dong, J. K. Gibson, J. Li, "Crown Ether Complexes of Actinyls: A Computational Assessment of AnO₂(15- crown-5)²⁺ (An = U, Np, Pu, Am, Cm)", Dalton Trans. 2017, 46(36), 12354-12363, DOI: 10.1039/C7DT02825C

258) J. Liang, X. Yang, C. Xu, T. Zhang, J. Li, "Catalytic Activities of Single-Atom Catalysts for CO Oxidation: Pt₁/FeO_x vs. Fe₁/FeO_x", Chin. J. Catal. 2017, 38(9), 1566-1573, DOI:10.1016/S1872-2067(17)62879-1

257) J. Li, "Design and Construction of All-Solid Frustrated-Lewis-Pair Catalysts", Acta Phys. -Chim. Sin. 2017, 33(11), 2113-2114, DOI: 10.3866/PKU.WHXB201706095(in Chinese). 李隽, 全固体受阻路易斯酸碱对的设计与构建, 物理化学学报.

256) W. Huang, N. Jiang, W.H.E. Schwarz, P. Yang, J. Li, "Diversity of Chemical Bonding and Oxidation States in MS₄ Molecules of Group 8 Elements", Chem.-Eur. J. 2017, 23(44), 10580-10589, DOI: 10.1002/chem.201701117

255) Q. Feng; S. Zhao, Y. Wang, J. Dong, W. Chen, D. He, D. Wang, J. Yang, Y. Zhu, H. Zhu, L. Gu, Z. Li, Y. Liu, R. Yu, J. Li, Y. Li, "Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for SemiHydrogenation of Alkynes", J. Am. Chem. Soc. 2017, 139(21), 7294-7301, DOI: 10.1021/jacs.7b01471

254) Y. Tang, Y.-G. Wang, J. Li, "Theoretical Investigations of Pt₁@CeO₂ Single-Atom Catalyst for CO Oxidation", J. Phys. Chem. C 2017, 121(21), 11281-11289, DOI: 10.1021/acs.jpcc.7b00313

253) C. Chi, J.-Q. Wang, H. Qu, W.-L. Li, L. Meng, M. Luo, J. Li, M. Zhou, "Preparation and Characterization of Uranium-Iron Triple-Bonded UFe(CO)₃^- and OUFe(CO)₃^- Complexes", Angew. Chem. Int. Ed. 2017, 56(24), 6932-6936, DOI: 10.1002/anie.201703525 and Angew. Chem. 2017, 129(24), 7036-7040, DOI: 10.1002/ange.201703525

252) T.-T. Chen, W.-L. Li, T. Jian, X. Chen, J. Li, L.-S. Wang, “PrB₇⁻: A Praseodymium-Doped Boron Cluster with a Pr^II Center Coordinated by a Doubly Aromatic Planar η⁷-B₇³⁻ Ligand”, Angew. Chem. Int. Ed., 2017, 56(24), 6916-6920, DOI: 10.1002/anie.201703111 and Angew. Chem. 2017, 129(24), 7020-7024, DOI: 10.1002/ange.201703111

251) Y. Tang, Y.-G. Wang, J.-X. Liang, J. Li, “Investigation of Water Adsorption and Dissociation on Au₁/CeO₂ Single-Atom Catalysts Using Density Functional Theory”, Chin. J. Catal. 2017, 38(9), 1558-1565, DOI: 10.1016/S1872-2067(17)62829-8

250-201

250) J.-C. Liu, Y.-G. Wang, J. Li, “Toward Rational Design of Oxide-Supported Single Atom Catalysts: Atomic Dispersion of Gold on Ceria”, J. Am. Chem. Soc. 2017, 139(17), 6190-6199, DOI: 10.1021/jacs.7b01602

249) H. Duan, D. Li, Y. Tang, Y. He, S. Ji, R. Wang. H. Lv, P. P. Lopes, A. P. Paulikas, H. Li, S. X. Mao, C. Wang, N. M. Markovic, J. Li, V. R. Stamenkovic, Y. Li, "High Performance Rh₂P Electrocatalyst for Efficient Water Splitting", J. Am. Chem. Soc. 2017, 139(15), 5494-5502, DOI: 10.1021/jacs.7b01376

248) S.-X. Hu, J. Jian, J. Su, X. Wu, J. Li, M. Zhou, "Pentavalent Lanthanide Nitride-Oxides: NPrO and NPrO^- Complexes with N≡Pr Triple Bonds", Chem. Sci. 2017, 8(5), 4035-4043, DOI: 10.1039/c7sc00710h

247) Y.-F. Zhao, X. Chen, J. Li, "TGMin: A Global-Minimum Structure Search Program Based on Constrained Basin-Hopping Algorithm", Nano Res. 2017, 10(10), 3407-3420, DOI: 10.1007/s12274-017-1553-z

246) C.-Q. Xu, D.-H. Xing, H. Xiao, J. Li, "Manipulating Stabilities and Catalytic Properties of Trinuclear Metal Clusters through Tuning the Chemical Bonding: H₂ Adsorption and Activation", J. Phys. Chem. C 2017, 121(20), 10992-11001, DOI: 10.1021/acs.jpcc.7b00081

245) J.-X. Liang, Y.-G. Wang, X.-F. Yang, D.-H. Xing, A.-Q. Wang, T. Zhang, J. Li, "Recent Advances in Single-Atom Catalysis", Encyclopedia of Inorganic and Bioinorganic Chemistry 2017, 1-11, DOI: 10.1002/9781119951438.eibc2448 (invited review)

244) X. Chen, Y.-F. Zhao, L.-S. Wang, J. Li, “Recent Progresses of Global Minimum Searches of Nanoclusters with a Constraint Basin-Hopping Algorithm in the TGMin Program”, Comp. Theore. Chem. 2017, 1107, 57-65, DOI: 10.1016/j.comptc.2016.12.028 (invited review)

243) X.-M. Luo, T. Jian, L.-J. Cheng, W.-L. Li, Q. Chen, R. Li, H.-J. Zhai, S.-D. Li, A. I. Boldyrev, J. Li, L.-S. Wang, "B₂₆⁻: The Smallest Planar Boron Cluster with a Hexagonal Vacancy and a Complicated Potential Landscape", Chem. Phys. Lett. 2017, 683, 336-341, DOI: 10.1016/j.cplett.2016.12.051

242) Z. Zhang, D.-H. Xing, J. Li, Q. Yan, "Hittorf's Phosphorus: The Missing Link During Transformation of Red Phosphorus to Black Phosphorus", CrystEngComm 2017, 19(6), 905-909, DOI: 10.1039/C6CE02550A

241) J.-B. Liu, G. P. Chen, W. Huang, D. L. Clark, W. H. E. Schwarz, J. Li, "Bonding Trends Across the Series of Tricarbonato-Actinyl Anions [(AnO₂)(CO₃)₃]⁴⁻ (An = U–Cm): the Plutonium Turn", Dalton Trans. 2017, 46(8), 2542-2550, DOI: 10.1039/C6DT03953G

240) C.-Q. Xu, M.-S. Lee, Y.-G. Wang, D. C. Cantu, J. Li, V.-A. Glezakou, R. Rousseau, "Structural Rearrangement of Au-Pd Nanoparticles Under Reaction Conditions: An ab Initio Molecular Dynamics Study", ACS Nano 2017, 11(2), 1649-1658, DOI: 10.1021/acsnano.6b07409

239) Q.-N. Zhang, W.-L. Li, L. Zhao, M. Chen, M. Zhou, J. Li, G. Frenking, "A Very Short Be-Be Distance but No Bond: Synthesis and Bonding Analysis of Ng-Be₂O₂-Ng' (Ng, Ng' = Ne, Ar, Kr, Xe)", Chem-Eur. J. 2017, 23(9), 2035-2039, DOI: 10.1002/chem.201605994

238) W.-L. Li, T. Jian, X. Chen, H.-R. Li, T.-T. Chen, X.-M. Luo, S.-D. Li, J. Li, L.-S. Wang, "Observation of a Metal-Centered B₂-Ta@B₁₈⁻ Tubular Molecular Rotor and a Perfect Ta@B₂₀⁻ Boron Drum with the Record Coordination Number of Twenty", Chem. Commun. 2017, 53(10), 1587-1590, DOI: 10.1039/C6CC09570D

237) B. Long, X.-F. Tan, Y.-B. Wang, J. Li, D.-S. Ren, W.-J. Zhang, "Theoretical Studies on Reactions of OH with H₂SO₄…NH₃ Complex and NH₂ with H₂SO₄ in the Presence of Water", ChemistrySelect 2016, 1(7), 1421-1430, DOI: 10.1002/slct.201600194

236) J.-B. Lu, J. Jian, W. Huang, H. Lin, J. Li, M. Zhou, "Experimental and Theoretical Identification of Fe(VII) Oxidation State in FeO₄^-", Phys. Chem. Chem. Phys. 2016, 18(45), 31125-31131, DOI: 10.1039/C6CP06753K

235) S.-X. Hu, J. K. Gibson, W.-L. Li, M. J. V. Stipdonk, J. Martens, G. Berden, B. Redlich, J. Oomens, J. Li, "Electronic Structure and Characterization of a Uranyl Di-15-Crown-5 Complex with an Unprecedented Sandwich Structure", Chem. Commun. 2016, 52(86), 12761-12764, DOI: 10.1039/c6cc07205d

234) B. Long, Y. Tang, J. Li, "New Mechanistic Pathways for CO Oxidation Catalyzed by Single-Atoms Catalysts: Supported and Doped Au₁/ThO₂", Nano Res. 2016, 9(12), 3868-3880, DOI: 10.1007/s12274-016-1256-x

233) Y.-G. Wang, D. C. Cantu, M.-S. Lee, J. Li, V.-A. Glezakou, R. Rousseau, "CO Oxidation on Au/TiO₂: Condition-Depedent Active Sites and Mechanistic Pathways", J. Am. Chem. Soc. 2016, 138(33), 10467-10476, DOI: 10.1021/jacs.6b04187

232) T. Jian, W.-L. Li, X. Chen , T.-T. Chen , G. V. Lopez , J. Li, L.-S. Wang, "Competition between Drum and Quasi-Planar Structures in RhB₁₈^-: Motifs for Metallo-Boronanotubes and Metallo-Borophenes", Chem. Sci. 2016, 7(12), 7020-7027, DOI: 10.1039/C6SC02623K

231) Y. Tang, S. Zhao, B. Long, J.-C. Liu, J. Li, "On the Nature of Support Effects of Metal Dioxides MO₂ (M = Ti, Zr, Hf, Ce,Th) in Single-Atom Gold Catalysts: Importance of Quantum Primogenic Effect", J. Phys. Chem. C 2016, 120(31), 17514-17526, DOI: 10.1021/acs.jpcc.6b05338

230) J.-X. Liang, X.-F. Yang, A. Wang, T. Zhang, J. Li , "Theoretical Investigations on Non-Noble Metal Single-Atom Catalysis: Ni₁/FeO_x for CO Oxidation", Catal. Sci. Technol. 2016, 6(18), 6886-6892, DOI: 10.1039/C6CY00672H

229) C. Lv, H. Cheng, W. He, M. I. A. Shah, C. Xu, X. Meng, L. Jiao, S. Wei, J. Li, L. Liu, Y. Li, "Pd₃ Cluster Catalysis: Compelling Evidence from in Operando Spectroscopic, Kinetic, and Density Functional Theory Studies", Nano Res. 2016, 9(9), 2544-2550, DOI: 10.1007/s12274-016-1140-8

228) C.-R. Chang, Z.-Q. Huang, J. Li, “The Promotional Role of Water in Heterogeneous Catalysis: Mechanistic Insights from Computational Modeling”, WIREs Comput. Mol. Sci. 2016, 6(6), 679-693, DOI: 10.1002/wcms.1272

227) Y. Jiao, W.-L. Li, J.-F. Xu, G. Wang, J. Li, Z. Wang, X. Zhang, “A Supramolecularly Activated Radical Cation for Accelerated Catalytic Oxidation”, Angew. Chem. Int. Ed. 2016, 55(31), 8933-8937, DOI: 10.1002/anie.201603182 and Angew. Chem. 2016, 128(31), 9079-9083, DOI: 10.1002/ange.201603182

226) Q. Zhang, S.-X. Hu, H. Qu, J. Su, G. Wang, J.-B. Lu, M. Chen, M. Zhou, J. Li, "Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides", Angew. Chem. Int. Ed. 2016, 55(24), 6896-6900, DOI：10.1002/anie.201602196 and Angew. Chem. 2016, 128(24), 7010-7014, DOI: 10.1002/ange.201602196

225) W. Huang, W.-H. Xu, W.H.E. Schwarz, J. Li, "On the Highest Oxidation States of Metal Elements in MO₄ Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu)", Inorg. Chem. 2016, 55(9), 4616-4625, DOI: 10.1021/acs.inorgchem.6b00442

224) T. Jian, W.-L. Li, I. A. Popov, G. V. Lopez, X. Chen, A. I. Boldyrev, J. Li, L.-S. Wang, "Manganese-Centered Tubular Boron Cluster -MnB₁₆^-: A New Class of Transition-Metal Molecules", J. Chem. Phys. 2016, 144(15), 154310, DOI: 10.1063/1.4946796

223) Y. Chen, S. Zhao, X. Wang, Q. Peng, R. Lin, Y. Wang, R. Shen, X. Cao, L. Zhang, G. Zhou, J. Li, A. Xia, Y. Li, "Synergetic Integration of Cu_1.94S-Zn_xCd_1-xS Heteronanorods for Enhanced Visible-Light-Driven Photocatalytic Hydrogen Production", J. Am. Chem. Soc. 2016, 138(13), 4286-4289, DOI: 10.1021/jacs.5b12666

222) W.-L. Li, T. Jian, X. Chen, T.-T. Chen, G. V. Lopez, J. Li, L.-S. Wang, "The Planar CoB₁₈^- Cluster as a Motif for Metallo-Borophenes", Angew. Chem. Int. Ed. 2016, 55(26),7358-7363, DOI: 10.1002/anie.20161548 and Angew. Chem. 2016, 128(26), 7484-7489, DOI: 10.1002/ange.201601548

221) J.-C. Liu, Y. Tang, C.-R. Chang, Y.-G. Wang, J. Li, "Mechanistic Insights into Propene Epoxidation with O₂-H₂O Mixture on Au₇/α-Al₂O₃: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations", ACS Catal. 2016, 6(4), 2525-2535, DOI: 10.1021/acscatal.6b00021

220) W.-L. Li, C.-Q. Xu, S.-X. Hu, J. Li, "Theoretical Studies on the Bonding and Electron Structures of [Au₃Sb₆]^3- Complex and Its Oligomers", Dalton Trans. 2016, 45(29), 11657-11667, DOI: 10.1039/C6DT00602G

219) W. Huang, D.-H. Xing, J.-B. Lu, B. Long, W.H.E. Schwarz, J. Li, "How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO₄ Species", J. Chem. Theory. Comput. 2016, 12(4), 1525-1533, DOI: 10.1021/acs.jctc.5b01040

218) Y.-J. Wang, Y.-F. Zhao, W.-L. Li, T. Jian, Q. Chen, X.-R. You, T. Ou, X.-Y. Zhao, H.-J. Zhai, S.-D. Li, J. Li, L.-S. Wang, "Observation and Characterization of the Smallest Borospherene, B₂₈^- and B₂₈", J. Chem. Phys. 2016, 144(6), 064307, DOI: 10.1063/1.4941380

217) S. K. Roy, T. Jian, G. V. Lopez, W.-L. Li, J. Su, D. H. Bross, K. A. Peterson, L.-S. Wang, J. Li, "A Combined Photoelectron Spectroscopy and Relativistic ab Initio Studies of the Electronic Structures of UFO and UFO^-", J. Chem. Phys. 2016, 144(8), 084309, DOI: 10.1063/1.4942188

216) J. Su, W.-L. Li, G. V. Lopez, T. Jian, G.-J. Cao, W.-L. Li, W.H.E. Schwarz, L.-S. Wang, J. Li, "Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UO_x^- and UO_x (x = 3-5) ", J. Phys. Chem. A 2016, 120(7), 1084-1096, DOI: 10.1021/acs.jpca.5b11354

215) C.-Q. Xu, X.-G. Xiong, W.-L. Li, J. Li, "Periodicity and Covalency of [MX₂]^- (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes", Eur. J. Inorg. Chem. 2016, 2016(9), 1395-1404, DOI: 10.1002/ejic.201600002

214) F.-X. Pan, C.-Q. Xu, L.-J. Li, X. Min, J.-Q. Wang, J. Li, H.-J. Zhai, Z.-M. Sun, "A Niobium-Necked Cluster [As₃Nb(As₃Sn₃)]^3- with Aromatic Sn₃^2-", Dalton Trans. 2016, 45(9), 3874-3879, DOI: 10.1039/C6DT00028B

213) Y.-L. Wang, H.-S. Hu, W.-L. Li, F. Wei, J. Li, "Relativistic Effects Break Periodicity in Group 6 Diatomic Molecules", J. Am. Chem. Soc. 2016, 138(4), 1126-1129, DOI: 10.1021/jacs.5b11793

212) H. Zhou, X. Yang, L. Li, X. Liu, Y. Huang, X. Pan, A. Wang, J. Li, T. Zhang, "PdZn Intermetallic Nanostructure with Pd-Zn-Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene", ACS Catal. 2016, 6(2), 1054-1061, DOI: 10.1021/acscatal.5b01933

211) Y.-G. Wang, X.-F. Yang, J. Li, "Theoretical Studies of CO Oxidation with Lattice Oxygen on Co₃O₄ Surfaces", Chinese J. Catal. 2016, 37(1), 193-198, DOI: 10.1016/S1872-2067(15)60969-X

210) C. Chang, Y. Zhao, B. Long, Z. Huang, J. Li, "On the Catalytic Role of Water in Chemical Reactions: An Overview", Scientia Sinica Chimica 2016, 46(1), 1-11, DOI: 10.1360/N032015-00214( in Chinese). 常春然, 赵亚帆, 龙波, 黄正清, 李隽, 水在化学反应中的(助)催化作用研究进展, 中国科学:化学.

209) W.-L. Li, H.-T. Liu, T. Jian, G. V. Lopez, Z. A. Piazza, D.-L. Huang, T.-T. Chen, J. Su, P. Yang, X. Chen, L.-S. Wang, J. Li, "Bond-Bending Isomerism of Au₂I₃^-: Competition between Covalent Bonding and Aurophilicity", Chem. Sci. 2016, 7(1), 475-481, DOI: 10.1039/C5SC03568F

208) H.-S. Hu, Y.-F. Zhao, J. R. Hammond, E. J. Bylaska, E. Aprà, H. J.J. v. Dam, J. Li, N. Govind, K. Kowalski, "Theoretical Studies of the Global Minima and Polarizabilities of Small Lithium Clusters", Chem. Phys. Lett. 2016, 644, 235-242, DOI:10.1016/j.cplett.2015.11.049

207) J. Su, S. Hu, W. Huang, M. Zhou, J. Li, "On the Oxidation States of Metal Elements in MO₃^- (M = V, Nb, Ta, Db, Pr, Gd, Pa) Anions", Sci. China-Chem. 2016, 59(4), 442-451, DOI: 10.1007/s11426-015-5481-z

206) C.-Z. Wang, J. K. Gibson, J.-H. Lan, Q.-Y. Wu, Y.-L. Zhao, J. Li, Z.-F. Chai, W.-Q. Shi, "Actinide (An = Th–Pu) Dimetallocenes: Promising Candidates for Metal–Metal Multiple Bonds", Dalton Trans. 2015, 44, 17045-17053, DOI: 10.1039/c5dt02811f

205) W.-L. Li, Y. Li, C.-Q. Xu, X.-B. Wang, E. Vorpagel, J. Li, "Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides [AuX₄]⁻ (X = F, Cl, Br, I, At, Uus)", Inorg. Chem. 2015, 54(23), 11157-11167, DOI: 10.1021/acs.inorgchem.5b01489

204) B. Qiao, J. Liu, Y.-G. Wang, Q. Lin, X. Liu, A. Wang, J. Li, T. Zhang, J. (Jimmy) Liu, "Highly Efficient Catalysis of Preferential Oxidation of CO in H₂-Rich Stream by Gold Single-Atom Catalysts", ACS Catal. 2015, 5(11), 6249-6254, DOI: 10.1021/acscatal.5b01114

203) C.-R. Chang, Z.-Q., Huang , J. Li, "Hydrogenation of Molecular Oxygen to Hydroperoxyl: An Alternative Pathway for O₂ Activation on Nanogold Catalysts", Nano Res. 2015, 8(11), 3737-3748, DOI: 10.1007/s12274-015-0873-0

202) W. Huang, P. Pyykko, J. Li, "Is octavalent Pu(VIII) possible? Mapping the series PuO_nF_8-2n (n=0-4)", Inorg. Chem. 2015, 54(17), 8825-8831, DOI:10.1021/acs.inorgchem.5b01540

201) S. Zhang, L. Nguyen, J.-X. Liang, J. Shan , J. (Jimmy) Liu, A. I. Frenkel, A. Patlolla, W. Huang, J. Li, F. (Feng) Tao, "Catalysis on Singly Dispersed Bimetallic Sites", Nature Commun. 2015, 6, 7938, DOI: 10.1038/ncomms8938

200-151

200) Q. Zhang, W.-L. Li, C.-Q. Xu, M. Chen, M. Zhou, J. Li, D. M. Andrada, G. Frenking, "Formation and Characterization of the Boron Dicarbonyl Complex [B(CO)₂]^-", Angew. Chem. Int. Ed. 2015, 54(38), 11078-11083, DOI: 10.1002/anie.201503686 and Angew. Chem. 2015, 127(38), 11230-11235, DOI: 10.1002/ange.201503686

199) H.-C. Hu, H.-S. Hu, B. Zhao, P. Cui, P. Cheng, J. Li, "Metal-Organic Frameworks (MOFs) of a Cubic Metal Cluster with Multi-Centered Mn^I-Mn^I Bonds", Angew. Chem. Int. Ed. 2015, 54(40), 11681-11685, DOI: 10.1002/anie.201504758 and Angew. Chem. 2015, 127(40), 11847-11851, DOI: 10.1002/ange.201504758

198) N. Jiang, W.H.E. Schwarz, J. Li, " Theoretical Studies on Hexanuclear Oxometalates [M₆L₁₉]^q- (M = Cr, Mo, W, Sg, Nd, U). Electronic Structures, Oxidation States, Aromaticity, and Stability", Inorg. Chem. 2015, 54(15), 7171-7180, DOI: 10.1021/acs.inorgchem.5b00372

197) H. Rong, Z. Niu, Y. Zhao, H. Cheng, Z. Li, L. Ma, J. Li, S. Wei, Y. Li, "Structure Evolution and Associated Catalytic Properties of Pt-Sn Bimetallic Nanoparticls", Chem-Eur. J. 2015, 21(34), 12034-12041, DOI: 10.1002/chem.20150144

196) C.-R. Chang, B. Long, X.-F. Yang, J. Li, "Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol", J. Phys. Chem. C 2015, 119(28), 16072-16081, DOI: 10.1021/acs.jpcc.5b03965

195) B. Qiao, J.-X. Liang, A. Wang, C.-Q. Xu, J. Li, T. Zhang, J. (Jimmy) Liu, "Ultrastable Single-Atom Gold Catalysts with Strong Covalent Metal-Support Interaction (CMSI) ", Nano Res. 2015, 8(9), 2913-2924, DOI: 10.1007/s12274-015-0796-9

194) J. K. Gibson, H.-S. Hu, M. J. V. Stipdonk, G. Berden, J. Oomens, J. Li, "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", J. Phys. Chem. A 2015, 119(14), 3366-3374, DOI: 10.1021/jp512599e

193) B. Xiao, Z. Niu, Y.-G Wang, W. Jia, J. Shang, L. Zhang, D. Wang, Y. Fu, J. Zeng, W. He, K. Wu, J. Li, J. Yang, L. Liu, Y. Li, "Copper Nanocrystal Plane Effect on Stereoselectivity of Catalytic Deoxygenation of Aromatic Epoxides", J. Am. Chem. Soc. 2015, 137(11), 3791-3794, DOI: 10.1021/jacs.5b01391

192) G.-J. Cao, W. H. E. Schwarz, J. Li, " An 18-Electron System Containing a Superheavy Element: Theoretical Studies of Sg@Au₁₂", Inorg. Chem. 2015,54(7), 3695-3701, DOI: 10.1021/acs.inorgchem.5b00356

191) J. Su, P. D. Dau, H.-T. Liu, D.-L. Huang, F. Wei, W. H. E. Schwarz, J. Li, L.-S. Wang, "Photoelectron Spectroscopy and Theoretical Studies of Gaseous Uranium Hexachlorides in Different Oxidation States: UCl₆^q- (q=0−2)", J. Chem. Phys. 2015, 142(13), 134308, DOI: 10.1063/1.4916399

190) Y.-G. Wang, D. Mei, V.-A. Glezakon, J. Li, R. Rousseau, "Dynamic Formation of Single-Atom Catalytic Active Sites on Ceria-Supported Gold Nanoparticles", Nature Commun. 2015, 6, 6511, DOI: 10.1038/ncomms7511

189) T. Lu, H. Wei, X. Yang, J. Li, X. Wang, T. Zhang, "Microemulsion-Controlled Synthesis of One-Dimensional Ir Nanowires and Their Catalytic Activity in Selective Hydrogenation of o-Chloronitrobenzene", Langmuir 2015, 31(1), 90-95, DOI: 10.1021/1a5040307

188) X.-G. Xiong, Y.-L. Wang, C.-Q. Xu, Y.-H. Qiu, L.-S. Wang, J. Li “On the Gold-Ligand Covalency in Linear [AuX ₂ ]^- Complexes”, Dalton Trans. 2015, 44(12), 5535-5546, DOI: 10.1039/C4DT04031G

187) P. Cui, H.-S. Hu, B. Zhao, J. T. Miller, P. Cheng, J. Li, "A Multicentre-Bonded [Zn^I]₈ Cluster with Cubic Aromaticity", Nature Commun. 2015, 6, 6331, DOI: 10.1038/ncomms7331, (Highlighter by Chemistry World (RSC))

186) Y. Li, Y. G, X. Zhou, J. Su, J. Li, M. Zhou, "Infrared Spectroscopic and Theoretical Study of the Reactions of Cerium Atoms with Methanol in Solid Argon", J. Mol. Spectrosc. 2015, 310, 50-56, DOI: 10.1016/j.jms.2014.12.013

185) Q. Chen, W.-L. Li, Y.-F. Zhao, S.-Y. Zhang, H.-S. Hu, H. Bai, H.-R. Li, W.-J. Tian, H.-G. Lu, H.-J. Zhai, S.-D. Li, J. Li, L.-S Wang, "Experimental and Theoretical Evidence of an Axially Chiral Borospherene", ACS Nano 2015, 9(1), 754-760, DOI: 10.1021/nn506262c

184) M.-R. Gao, J.-X Liang, Y.-R. Zheng, Y.-F. Xu, J. Jiang, Q. Gao, J. Li, S.-H Yu, "An Efficient Molybdenum Disulfide/Cobalt Diselenide Hybrid Catalyst for Electrochemical Hydrogen Generation", Nature Commun. 2015, 6, 5982, DOI:10.1038/ncomms6982

183) J.-B. Liu, X. Chen, Y.-H. Qiu, C.-F. Xu, W. H. E. Schwarz, J. Li, “Theoretical Studies of Structure and Dynamics of Molten Salts: The LiF-ThF₄ System”, J. Phys. Chem. B 2014, 118(48), 13954-13962, DOI: 10.1021/jp509425p

182) G. Wang, M. Zhou, J. T. Goettel, G. J. Schrobilgen, J. Su, J. Li, T. Schloeder, S. Riedel, “Identification of An Iridium-Containing Compound with a Formal Oxidation State of IX”, Nature 2014, 514(7523), 475-477, DOI:10.1038/nature13795

181) J.-X. Liang , J. Lin , X.-F. Yang , A.-Q. Wang , B.-T Qiao , J. Liu , T. Zhang , J. Li, ”Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir₁/FeO_{_x} for CO Oxidation”, J. Phys. Chem. C 2014, 118(38), 21945-21951, DOI:10.1021/jp503769d

180) W.-L. Li, Q. Chen, W.-J. Tian, H. Bai, Y.-F. Zhao, H.-S. Hu, J. Li, H.-J. Zhai, S.-D. Li, L.-S. Wang, "The B₃₅ Cluster with a Double-Hexagonal Vacancy: A New and More Flexible Structural Motif for Borophene", J. Am. Chem. Soc.2014, 136(35), 12257-12260 , DOI:10.1021/ja507235s

179) H.-J. Zhai, Y.-F. Zhao, W.-L. Li, Q. Chen, H. Bai, H.-S. Hu, Z. A. Piazza, W.-J. Tian, H.-G. Lu, Y.-B. Wu, Y.-W. Mu, G.-F. Wei, Z.-P. Liu, J. Li, S.-D. Li, L.-S.Wang, "Observation of an All-Boron Fullerene", Nature Chem. 2014, 6(8), 727-731, DOI:10.1038/nchem.1999

178) J. Su, Z. Wang, D. Pan, Jun. Li, "Excited States and Luminescent Properties of UO₂F_₂ and Its Solvated Complexes in Aqueous Solution", Inorg. Chem. 2014, 53(14), 7340-7350 , DOI:10.1021/ic5006852

177) W.-L. Li, Y.-F. Zhao, H.-S. Hu, J. Li, L.-S. Wang, "[B₃₀]^–: A Quasiplanar Chiral Boron Cluster", Angew. Chem. Int. Ed. 2014, 53(22), 5540-5545, DOI:10.1002/anie.201402488

176) Y. Wang, X. Yang, L. Hu, Y. Li, J. Li, "Theoretical Study of the Crystal Plane Effect and Ion-Pair Active Center for C-H Bond Activation by Co₃O₄ Nanocrystals", Chin. J. Cat.2014, 35(4), 462-467, DOI:10.1016/S1872-2067(14)60043-7

175) W.-L. Li, J. Su, T. Jian, G. V. Lopez, H.-S. Hu, G.-J. Cao, J. Li, L.-S. Wang, "Strong Electron Correlation in UO₂^–: A Photoelectron Spectroscopy and Relativistic Quantum Chemistry Study", J. Chem. Phys. 2014, 140(9), 094306, DOI:10.1063/1.4867278

174) D. Wang, J. Su, J. Wu, J. Li, Z. Chai, "Advances in Computational Actinide Chemistry in China", Radiochim Acta. 2014, 102(1-2), 13-25, DOI:10.1515/ract-2014-2104

173) Z. A. Piazza, H.-S. Hu, W.-L. Li, Y.-F. Zhao, J. Li, L.-S. Wang, "Planar Hexagonal B₃₆ as a Potential Basis for Extended Single-Atom Layer Boron Sheets", Nature Commun. 2014, 5, 3113, DOI:10.1038/ncomms4113

172) H. Duan, N. Yan, R. Yu, C.-R. Chang, G. Zhou, H.-S. Hu, H. Rong, Z. Niu, J. Mao, H. Asakura, T. Tanaka, P. J. Dyson, J. Li, Y. Li, "Ultrathin Rhodium Nanosheets", Nature Commun. 2014, 5, 3093, DOI:10.1038/ncomms4093

171) Y. Zhang, X. Wang, Y. Zhu, B. Hou, X. Yang, X. Liu, J. Wang, J. Li, T. Zhang, "Characterization of Fe Substitution Into La-Hexaaluminate Systems and the Effect on N₂O Catalytic Decomposition", J. Phys. Chem. C 2014, 118(4), 1999-2010, DOI:10.1021/jp410207d

170) H.-S. Hu, F. Wei, X. Wang, L. Andrews, J. Li, "Actinide–Silicon Multiradical Bonding: Infrared Spectra and Electronic Structures of the Si(µ-X)AnF₃ (An = Th, U; X = H, F) Molecules", J. Am. Chem. Soc. 2014, 136(4), 1427-1437, DOI:10.1021/ja409527u

169) G.-J. Cao, H.-G. Xu, W.-J. Zheng, J. Li, "Theoretical and Experimental Studies of the Interactions between Au₂^- and Nucleobases", Phys. Chem. Chem. Phys. 2014, 16(7), 2928-2935, DOI:10.1039/C3CP54478H

168) Y. Yu, , M. Zhou, F. Kirsch, C. Xu, L. Zhang, Y. Wang, Z. Jiang, N. Wang, J. Li, T. Eitinger, M. Yang, "Planar Substrate-Binding Site Dictates the Specificity of ECF-Type Nickel/Cobalt Transporters", Cell Res. 2014, 24(3), 267-277, DOI:10.1038/cr.2013.172

167) Y. Qiu, H. Hu, G. Chen, J. Li, "Quadruple Boding of Carbon in Terminal Carbides", Sci. China-Chem. 2014, 57(3), 426-434, DOI:10.1007/s11426-013-5000-z

166) 李隽, 用计算机模拟化学反应, 科学画报 2013, 11, 22-23.

165) 中国科学院, 《中国学科发展战略：放射化学》第五章：理论放射化学, 科学出版社 2013.

164) W.-L. Li, H.-S. Hu, T. Jian, G. V. Lopez, J. Su, J. Li, L.-S. Wang, "Probing the Electronic Structure of Low Oxidation-State Uranium Fluoride Molecules UF_x^– (x=2-4)", J. Chem. Phys. 2013, 139(24), 244303, DOI:10.1063/1.4851475

163) W. Huang, W.-H. Xu, J. Su, W. H. E. Schwarz, J. Li, "Oxidation States, Geometries, and Electronic Structures of Plutonium Tetroxide PuO₄ Isomers: Is Octavalent Pu Viable?", Inorg. Chem. 2013, 52(24), 14237-14245 , DOI:10.1021/ic402170q

162) Y.-G. Wang, D. Mei, J. Li, R. Rousseau, " DFT+U Study on the Localized Electronic States and Their Potential Role During H₂O Dissociation and CO Oxidation Processes on CeO₂(111) Surface", J. Phys. Chem. C 2013, 117(44), 23082-23089, DOI:10.1021/jp409953u

161) C. Xu, J. Su, X. Xu, J. Li, "Theoretical Studies on the Complexation of Uranyl with Typical Carboxylate and Amidoximate Ligands", Sci. China-Chem. 2013, 56(11), 1525-1532 , DOI:10.1007/s11426-013-4994-6

160) J. Lin, A. Wang, B. Qiao, X. Liu, X. Yang, X. Wang, J. Liang, J. Li, J. Liu, T. Zhang, "Remarkable Performance of Ir₁/FeO_x Single-Atom Catalyst in Water Gas Shift Reaction", J. Am. Chem. Soc. 2013, 135(41), 15314-15317, DOI:10.1021/ja408574m

159) J.-B. Liu, W. H. E. Schwarz, J. Li, "On Two Different Objectives of the Concepts of Lonic Radii", Chem-Eur. J. 2013, 19(44), 14758-14767 , DOI:10.1002/chem.201300917. ("Hottest articles in Physical Chemistry" by Wiley-VCH)

158) X.-G. Xiong, W.-H. Xu, J. Li, P. Pyykko, "Aspects of Bonding in Small Gold Clusters", Int. J. Mass. Spectrom. 2013, 354-355, 15-18, DOI:10.1016/j.ijms.2013.08.006

157) Y. Gong, H.-S.Hu, L. Rao, J. Li, J. K. Gibson, "Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl-, Neptunyl-, and Plutonyl-Diglycolamide Complexes", J. Phys. Chem. A 2013, 117(40), 10544-10550 , DOI:10.1021/jp4076977

156) Y. Li, J. Su, E. Mitchell, G. Zhang, J. Li, "Photocatalysis with Visible-Light-Active Uranyl Complexes", Sci. China-Chem. 2013, 56(12), 1671-1681 , DOI:10.1007/s11426-013-4965-y

155) J. Su, W.-H Xu, C.-F. Xu, W. H. E. Schwarz, J. Li, "Theoretical Studies on the Photoelectron and Absorption Spectra of MnO₄^– and TcO₄^–", Inorg. Chem. 2013, 52(17), 9867-9874 , DOI:0.1021/ic4009625

154) H.-T. Liu, X.-G. Xiong, P. D. Dau, Y.-L. Wang, D.-L. Huang, J. Li, L.-S. Wang, "Probing the Nature of Gold-Carbon Bonding in Gold-Alkynyl Complexes", Nature Commun. 2013, 4, 2201, DOI:10.1038/ncomms3223

153) J. Su, P.D. Dau, C.-F. Xu, D.-L. Huang, H.-T. Liu, F. Wei, L.-S. Wang, J. Li, "A Joint Photoelectron Spectroscopy and Theoretical Study on the Electronic Structure of UCl₅^– and UCl₅", Chem-Asian J. 2013, 8(10), 2489-2496,DOI:10.1002/asia.201300627

152) C.-R. Chang, X.-F. Yang, B. Long, J. Li, "A Water-Promoted Mechanism of Alcohol Oxidation on a Au (111) Surface: Understanding the Catalytic Behavior of Bulk Gold", ACS. Catal. 2013, 3(8), 1693-1699 , DOI:10.1021/cs400344r

151) X.-F. Yang, A. Wang, B. Qiao, J. Li, J. Liu, T. Zhang, "Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis", Accounts Chem. Res. 2013, 46(8), 1740-1748, DOI:10.1021/ar300361m

150-101

150) Y.-G. Wang, Y. Yoon, V.-A. Glezakou, J. Li, R. Rousseau, "The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO₂ from Ab Initio Molecular Dynamics", J. Am. Chem. Soc. 2013, 135(29), 10673-10683, DOI:10.1021/ja402063v

149) J. Su, P. D. Dau, Y.-H. Qiu, H.-T. Liu, C.-F. Xu, D.-L. Huang, L.-S. Wang, J. Li, "Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO₂X₃^–(X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding", Inorg. Chem. 2013, 52(11), 6617-6626, DOI:10.1021/ic4006482

148) Y. Gong, H.-S. Hu, G. Tian, L. Rao, J. Li, J. K. Gibson, "A Tetrapositive Metal Ion in the Gas Phase: Thorium(IV) Coordinated by Neutral Tridentate Ligands", Angew. Chem. Int. Ed. 2013, 52(27), 6885-6888, DOI:10.1002/anie.201302212

147) G. Xiang, Y.-G. Wang, J. Li, J. Zhuang, X. Wang, " Surface-Specific Interaction by Structure-Match Confined Pure High-Energy Facet of Unstable TiO₂(B) Polymorph", Scientific Reports 2013, 3, 1411, DOI:10.1038/srep01411

146) H. Bai, Q. Chen, Y.-F. Zhao, Y.-B. Wu, H.-G. Lu, J. Li, S.-D. Li, "B₃₀H₈, B₃₉H₉^2-, B₄₂H₁₀, B₄₈H₁₀, and B₇₂H₁₂: Polycyclic Aromatic Snub Hydroboron Clusters Analogous to Polycyclic Aromatic Hydrocarbons", J. Mol. Model. 2013, 19(3), 1195–1204, DOI:10.1007/s00894-012-1640-8

145) P. D. Dau, J. Su, H.-T. Liu, J.-B. Liu, D.-L. Huang, J. Li , L.-S. Wang, "Observation and Investigation of the Uranyl Tetrafluoride Dianion (UO₂F₄^2-) and Its Solvation Complexes with Water and Acetonitrile", Chem. Sci. 2012, 3(4), 1137−1146, DOI:10.1039/C2SC01052F

144) J. Su, W. H. E. Schwarz, J. Li, "Electronic Spectra and Excited States of Neptunyl and Its [NpO₂Cl₄]²⁻Complex", Inorg. Chem. 2012, 51(5), 3231−3238, DOI:10.1021/ic202712p

143) X. Wei, X.-F. Yang, A.-Q. Wang, L. Li, X.-Y. Liu, T. Zhang, C.-Y. Mou, J. Li, "Bimetallic Au−Pd Alloy Catalysts for N₂O Decomposition: Effects of Surface Structures on Catalytic Activity", J. Phys. Chem. C 2012, 116(10), 6222−6232, DOI:10.1021/jp210555s

142) C.-G. Ning, X.-G. Xiong, Y.-L. Wang, J. Li, L.-S. Wang, "Probing the Electronic Structure and Chemical Bonding of the ‘‘Staple’’ Motifs of Thiolate Gold Nanoparticles: Au(SCH₃)₂^- and Au₂(SCH₃)₃^-", Phys. Chem. Chem. Phys. 2012, 14(26), 9323−9329, DOI:10.1039/C2CP23490D

141) H.-Y. Wu, R.-X. Wang, W. Yang, J. Chen, Z.-M. Sun, J. Li, H. Zhang, "3-Fold-Interpenetrated Uranium−Organic Frameworks: New Strategy for Rationally Constructing Three-Dimensional Uranyl Organic Materials", Inorg. Chem. 2012, 51(5), 3103−3107, DOI:10.1021/ic202577z

140) W. Xu, X. Jin, M. Chen, P. Pyykkö, M. Zhou, J. Li, "Rare-Earth Monocarbonyls MCO: Comprehensive Infrared Observations and a Transparent Theoretical Interpretation for M=Sc; Y; La–Lu", Chem. Sci. 2012, 3(5), 1548−1554, DOI:10.1039/C2SC00998F

139) P. D. Dau, J. Su, H.-T. Liu, D.-L. Huang, F. Wei, J. Li, L-S. Wang, "Photoelectron Spectroscopy and Theoretical Studies of UF₅⁻and UF₆⁻", J. Chem. Phys. 2012, 136(19), 194304, DOI:10.1063/1.4716182

138) H.-S. Hu, Y.-H. Qiu, X.-G. Xiong, W.H.E. Schwarz, J. Li, "On the Maximum Bond Multiplicity of Carbon: Unusual C≣U Quadruple Bonding in Molecular CUO", Chem. Sci. 2012, 3(9), 2786−2796, DOI:10.1039/C2SC20329D

137) Y. -F. Zhao, R. Rousseau, J. Li, D. Mei, "Theoretical Study of Syngas Hydrogenation to Methanol on the Polar Zn-Terminated ZnO(0001) Surface", J. Phys. Chem. C 2012, 116(30), 15952−15961, DOI:10.1021/jp211055s

136) P. D. Dau, J. Su, H.-T. Liu, D.-L. Huang, J. Li, L.-S. Wang, "Photoelectron Spectroscopy and the Electronic Structure of the Uranyl Tetrachloride Dianion: UO₂Cl₄²⁻", J. Chem. Phys. 2012, 137(6), 064315, DOI:10.1063/1.4742062

135) H.-T. Liu, Y.-L. Wang, X.-G Xiong, P. D. Dau, Z. A. Piazza, D.-L. Huang, C.-Q. Xu, J. Li, L.-S. Wang, "The Electronic Structure and Chemical Bonding in Gold Dihydride: AuH₂^- and AuH₂", Chem. Sci. 2012, 3(11), 3286−3295, DOI:10.1039/C2SC20984E

134) J.-H. Lan, W.-Q. Shi, L.-Y. Yuan, J. Li, Y.-L. Zhao, Z.-F. Chai, "Recent Advances in Computational Modeling and Simulations on the An(III)/Ln(III) Separation Process", Coordin. Chem. Rev. 2012, 256(13-14), 1406−1417, DOI:10.1016/j.ccr.2012.04.002

133) G. Xiang, Y.-G. Wang, D. Wu, T. Li, J. He, J. Li, X. Wang, "Size-Dependent Surface Activity of Rutile and Anatase TiO₂ Nanocrystals: Facile Surface Modification and Enhanced Photocatalytic Performance", Chem-Eur. J. 2012, 18(15), 4759−4765, DOI:10.1002/chem.201102593

132) C.-R. Chang, Z.-J. Zhao, K. Köhler, A. Genest, J. Li, N. Rösch, "Theoretical Study on the Leaching of Palladium in a CO Atmosphere", Catal. Sci. Technol. 2012, 2(11), 2238−2248, DOI:10.1039/C2CY20441J

131) J. Su, F. Wei, W. H. E. Schwarz, J. Li, "Deduction of Bond Length Changes of Symmetric Molecules from Experimental Vibrational Progressions, Including a Topological Mass Factor", J. Phys. Chem. A 2012, 116 (50), 12299–12304, DOI: 10.1021/jp305035y

130) J. Su, Y.-L. Wang, F. Wei , W. H. E. Schwarz, J. Li, "Theoretical Study of the Luminescent States and Electroniv Spectra of UO₂Cl₂ in an Argon Matrix", J. Chem. Theory Comput. 2011, 7(10), 3293−3303, DOI:10.1021/ct200419x

129) J. Su, K. Zhang, W. H. E. Schwarz, J. Li, "Uranyl-Glycine-Water Complexes in Solution: Comprehensive Computational Modeling of Coordination Geometries, Stabilization Energies, and Luminescence Properties", Inorg. Chem. 2011, 50(6), 2082−2093, DOI:10.1021/ic200204p

128) J. Su, J. Li, "Theoretical Studies on Fluorescence Spectra of Actinide Complexes", Prog. Chem. 2011, 23(7), 1329−1337, (Invited Review, in Chinese). 苏静, 李隽, 锕系化合物荧光光谱理论研究进展, 化学进展.

127) F. Wei, G. Wu, W. H. E. Schwarz, J. Li, "Geometries, Electronic Structures, and Excited States of UN₂, NUO⁺, and UO₂²⁺ : a Combined CCSD(T), RAS/CASPT2 and TDDFT Study", Theor. Chem. Acc 2011, 129(3-5), 467−481, DOI:10.1007/s00214-010-0885-5

126) F. Wei, G.-S. Wu, W.H.E. Schwarz, J. Li, "Excited States and Absorption Spectra of UF₆: A RASPT2 Theoretical Study with Spin–Orbit Coupling", J. Chem. Theory Comput. 2011, 7(10), 3223−3231, DOI:10.1021/ct2000233

125) X. Wang, H.-G. Cho, L. Andrews, M. Chen, D. A. Dixion, H.-S. Hu, J. Li, "Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide-Methylene Complexes CH₂LnF₂ with Single Ln-C Bonds", J. Phys. Chem. A 2011, 115(10), 1913-1921, DOI:10.1021/jp111592e

124) B. Qiao, A. Wang, X. Yang, L. F. Allard, Z. Jiang, Y. Cui, J. Liu, J. Li, T. Zhang, "Single-Atom Catalysis of CO Oxidation Using Pt₁/FeO_x", Nature Chem. 2011, 3(8), 634−641, DOI:10.1038/nchem.1095

123) Y.-F. Zhao, Y. Yang, C. Mims, C. H. F. Peden, J. Li, D. Mei, "Insight into Methanol Synthesis from CO₂Hydrogenation on Cu(111): Complex Reaction Network and the Effects of H₂O", J. Catal. 2011, 281(2), 199−211, DOI:10.1016/j.jcat.2011.04.012

122) P.-X. Zhang, Y.-G. Wang, Y.-Q. Huang, T. Zhang, G.-S.Wu, J. Li, "Density Functional Theory Investigations on the Catalytic Mechanisms of Hydrazine Decompositions on Ir(111)", Catal.Today 2011, 165(1), 80−88, DOI:10.1016/j.cattod.2011.01.012

121) P. Pyykkö, X.-G. Xiong, J. Li, "Aurophilic Attractions between A Closed-Shell Molecule and A Gold Cluster", Faraday Discuss. 2011, 152, 169−178, DOI:10.1039/C1FD00018G

120) R. Pal, W. Huang, Y.-L. Wang, H.-S. Hu, S. Bulusu, X.-G. Xiong, J. Li, L.-S. Wang, X. C. Zeng, "Chemisorption-Induced 2D–3D–2D Structural Transitions in Gold Heptamer: (CO)_nAu₇^– (n = 1–4)", J. Phys. Chem. Lett. 2011, 2(18), 2288−2293, DOI:10.1021/jz201023q

119) H.-T. Liu, X.-G. Xiong, P. D. Dau, Y.-L. Wang, J. Li, L.-S. Wang, “The Mixed Cyanide Halide Au(I) Complexes, [XAuCN]⁻ (X = F, Cl, Br, and I): Evolution from Ionic to Covalent Bonding”, Chem. Sci. 2011, 2(11), 2101−2108, DOI:10.1039/C1SC00487E

118) C.-R. Chang, Y.-G. Wang, J. Li, "Theoretical Investigations of the Catalytic Role of Water in Propene Epoxidation on Gold Nanoclusters: A Hydroperoxyl-Mediated Pathway", Nano Res. 2011, 4(1), 131−142, DOI:10.1007/s12274-010-0083-8

117) J.-H. Lan, W.-Q. Shi, L.-Y. Yuan,Y.-L. Zhao, J. Li, Z.-F. Chai, “Trivalent Actinide and Lanthanide Separations by Tetradentate Nitrogen Ligands: A Quantum Chemistry Study”, Inorg. Chem. 2011, 50(19), 9230−9237, DOI: 10.1021/ic200078j

116) D. Wang, X. Ma, Y. Wang, L. Wang, Z. Wang, W. Zheng, X. He, J. Li, Q. Peng, Y. Li, "Shape Control of CoO and LiCoO₂ Nanocrystals", Nano Res. 2010, 3(1), 1-7, DOI: 10.1007/s12274-010-1001-9

115) H. Xiao, H.-S. Hu, W. H. E. Schwarz, J. Li, "Theoretical Investigations of Geometry, Electronic Structure and Stability of UO₆: Octahedral Uranium Hexoxide and Its Isomers", J. Phys. Chem. A 2010, 114(33), 8837−8844, DOI:10.1021/jp102107n

114) G. Wang, J. Su, Y. Gong, M. Zhou, J. Li, "Chemistry on Single Atoms: Spontaneous Hydrogen Production from Reactions of Transition-Metal Atoms with Methanol at Cryogenic Temperatures", Angew. Chem. Int. Ed. 2010, 49(7), 1302−1305, (Highlighted by Nature Chem.), DOI:10.1002/ange.200906473

113) J. Li, S. M. Kathmann, H.-S. Hu, G. K. Schenter, T. Autrey, M. Gutowski, "Theoretical Investigations on the Formation and Dehydrogenation Reaction Pathways of H(NH₂BH₂)_nH (n=1-4) Oligomers: Importance of Dihydrogen Interactions", Inorg. Chem. 2010, 49(17), 7710−7720, DOI:10.1021/ic100418a

112) Y.-L. Wang, H.-J. Zhai, L. Xu, J. Li, L.-S. Wang, "Vibrationally Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au₂(CO)_n⁻(n=1-3): Experiment and Theory", J. Phys. Chem. A 2010, 114(3), 1247−1254, DOI:10.1021/jp903558v

111) Y.-L. Wang, X.-B. Wang, X.-P. Xing, F. Wei, J. Li, L.-S. Wang, "Photoelectron Imaging and Spectroscopy of MI₂⁻(M=Cs, Cu, Au): Evolution from Ionic to Covalent Bonding", J. Phys. Chem. A 2010, 114(42), 11244−11251, DOI:10.1021/jp103173d

110) X.-F. Yang, Y.-L. Wang, Y.-F. Zhao, A.-Q. Wang, T. Zhang, J. Li, "Adsorption-Induced Structural Changes of Gold Cations from Two-to Three-Dimensions", Phys. Chem. Chem. Phys. 2010, 12(12), 3038−3043, DOI:10.1039/b921367h

109) X.-F. Yang, A.-Q. Wang, Y.-L. Wang, T. Zhang, J. Li, "Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation", J. Phys. Chem. C 2010, 114(7), 3131−3139, DOI:10.1021/jp9107415

108) H.-S. Hu, G.-S. Wu, J. Li, "Theoretical Investigations on Actinide Complexes with Multiple-Bonds", J. Nulc. Radiochem. 2009, 31(B07), 25−34,(Invited review, in Chinese). 胡憾石, 吴国是, 李隽, 锕系化合物多重化学键的理论研究, 核化学与放射化学.

107)X.-B. Wang, Y.-L. Wang, J. Yang, X.-P. Xing, J. Li, L.-S. Wang, "Evidence of Significant Covalent Bonding in Au(CN)₂⁻", J. Am. Chem. Soc. 2009, 131(45), 16368−16370, (Highlighted by C&EN), DOI:10.1021/ja908106e

106) L. Liu, Z. Zhuang, T. Xie, Y.-G. Wang, J. Li, Q. Peng, Y. Li, "Shape Control of CdSe Nanocrystals with Zinc Blende Structure", J. Am. Chem. Soc.2009, 131(45), 16423−16429, DOI:10.1021/ja903633d

105) X. Liu, A. Wang, X. Yang, T. Zhang, C.-Y. Mou, D.-S. Su, J. Li, "Synthesis of Thermally Stable and Highly Active Bimetallic Au-Ag Nanoparticles on Inert Supports", Chem. Mater. 2009, 21(2), 410−418 , DOI:10.1021/cm8027725

104) M. T. Mock, R. G. Potter, D. M. Camaioni, J. Li, W. G. Dougherty, W. S. Kassel, B. Twamiley, D. L. Dubois, "Thermodynamic Studies and Hydride Transfer Reactions from a Rhodium Complex to BX₃ Compounds", J. Am. Chem. Soc. 2009, 131(40), 14454−14465 , DOI: 10.1021/ja905287q

103) X. Yang, A. Wang, X. Wang, T. Zhang, K. Han, J. Li, "Combined Experimental and Theoretical Investigation on the Selectivities of Ag, Au, and Pt Catalysts for Hydrogenation of Crotonaldehyde", J. Phys. Chem. C 2009, 113(49), 20918−20926 , DOI:10.1021/jp905687g

102) Z.-M. Sun, Y.-F. Zhao, J. Li, L.-S. Wang, "Diversity of Functionalized Germanium Zintl Clusters: Syntheses and Theoretical Studies of [Ge₉PdPPh₃]^3- and [Ni@(Ge₉PdPPh₃)]^2-" , J. Clust Sci. 2009, 20(3), 601−609, DOI:10.1007/s10876-009-0266-1

101) Y. Feng, C. Wang, Y. Zhao, J. Li, D. Liao, S. Yan, Q. Wang, "Out-of-Plane Dimeric Mn_^III Quadridentate Schiff-Base Complexes: Synthesis, Structure and Magnetic Properties", Inorg. Chim. Acta 2009, 362(10), 3563−3568 , DOI:10.1016/j.ica.2009.03.048

100-51

100) J. T. Lyon, L. Andrews, H.-S. Hu, J. Li, "Infrared Spectra and Electronic Structures of Agostic Uranium Methylidene Molecules", Inorg. Chem. 2008, 47(5), 1435−1442, DOI: 10.1021/ic701786h

99) H. Xiao, J. Li, "Benchmark Calculations on the Atomization Enthalpy, Geometry and Vibrational Frequencies of UF₆ with Relativistic DFT Methods", Chin. J. Struct. Chem. 2008, 27(8), 967−974.

98) Y. Zhao, J. Su, Y. Gong, J. Li, M. Zhou, "Noble-Gas-Induced Disproportionation Reactions: Facile Superoxo-to-Peroxo Conversion on Chromium Dioxide", J. Phys. Chem. A 2008, 112(37), 8606−8611, DOI:10.1021/jp804995d

97) H.-J. Zhai, L.-L. Pan, B. Dai, B. Kiran, J. Li, L.-S. Wang, "Chemisorption-Induced Structural Changes and Transition from Chemisorption to Physisorption in Au₆(CO)_n⁻ (n=4-9)", J. Phys. Chem. C 2008, 112(31), 11920−11928, DOI:10.1021/jp803161b

96) L.-L. Pan, J. Li, L.-S. Wang, “Low-Lying Isomers of the B₉⁻ Boron Cluster: The Planar Molecular Wheel Versus Three-Dimensional Structures”, J. Chem. Phys. 2008, 129(2), 024302, DOI:10.1063/1.2948405

95) C. R. De Silva, J. Li, Z. Zheng, L. R. Corrales, “Correlation of Calculated Excited-State Energies and Experimental Quantum Yields of Luminescent Tb(III) β-diketonates”, J. Phys. Chem. A 2008, 112(20), 4527-4530, DOI: 10.1021/jp8002799. (Featured on the cover of JPCA issue 20, 2008.)

94) J. Li, S. M. Kathmann, G. K. Schenter, M. Gutowski, “Isomers and Conformers of H(NH₂BH₂)_nH Oligomers: Understanding the Geometries and Electronic Structure of Boron-Nitrogen-Hydrogen Compounds as Potential Hydrogen Storage Materials”, J. Phys. Chem. C 2007, 111(8), 3294-3299, DOI: 10.1021/jp066360b

93) X. Gu, S. Bulusu, X. Li, X. C. Zeng, J. Li, X. G. Gong, L.-S. Wang, “Au₃₄^-: A Fluxional Core-Shell Cluster”, J. Phys. Chem. C 2007, 111(23), 8228-8232, DOI: 10.1021/jp071960b

92) D. Yu. Zubarev, A. I. Boldyrev, J. Li, H.-J. Zhai, L.-S. Wang, “On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters Au_nBO^- (n = 1-3)”, J. Phys. Chem. A 2007, 111(9), 1648-1658, DOI: 10.1021/jp0657437

91) K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, “Basis Set Exchange: A Community Database for Computational Sciences”, J. Chem. Inf. Model. 2007, 47(3), 1045-1052, DOI: 10.1021/ci600510j

90) J. Li, H.-S. Hu, J. T. Lyon, L. Andrews, "Chirality, Agostic Interactions, and Pyramidality in Actinide Methylidene Complexes", Angew. Chem. Int. Ed. 2007, 46(47), 9045−9049, DOI: 10.1002/anie.200702771

89) J. T. Lyon, H.-S. Hu, L. Andrews, J. Li, "Formation of Unprecedented Actinide≡Carbon Triple Bonds in Uranium Methylidene Molecules", Proc. Natl. Acad. Sci. USA 2007, 104(48), 18919−18924, (Highlighted by Nature and Sci. China), DOI:10.1073/pnas.0707035104

88) J. T. Lyon, H.-G. Cho, L. Andrews, H.-S. Hu, J. Li, "Infrared and DFT Investigations of the XC≡ReX₃ and HC≡ReX₃ Complexes: Jahn-Teller Distortion and the Methylidyne C-X(H) Stretching Absorptions", Inorg. Chem. 2007, 46(21), 8728−8738, DOI:10.1021/ic701014u

87) L.-F. Cui, X. Huang, L.-M. Wang, J. Li, L.-S. Wang, "Endohedral Stannaspherenes M@Sn₁₂^-: A Rich Class of Stable Molecular Cage Clusters", Angew. Chem. Int. Ed. 2007, 46(5), 742−745, DOI:10.1002/anie.200603226

86) Z.-M. Sun, H. Xiao, J. Li, L.-S. Wang, "Pd₂@Sn₁₈^4-: Fusion of Two Endohedral Stannaspherenes", J. Am. Chem. Soc. 2007, 129(31), 9560−9561. (Highlighted by Sci. China), DOI:10.1021/ja0728674

85) M. Zhou, X. Jin, Y. Gong, J. Li, "Remarkable Dinitrogen Activation and Cleavage by the Gd Dimer: From Dinitrogen Complexs to Ring and Cage Nitrides", Angew. Chem. Int. Ed. 2007, 46(16), 2911−2914, DOI:10.1002/anie.200605218

84) L.-F. Cui, X. Huang, L.-M. Wang, J. Li, L.-S. Wang, "Pb₁₂^2- : Plumbaspherene", J. Phys. Chem. A 2006, 110(34), 10169-10172, DOI:10.1021/jp063617x

83) L.-F. Cui, X. Huang, L.-M. Wang, D. Yu. Zubarev, A. I. Boldyrev, J. Li, L.-S. Wang, " Sn₁₂^2- : Stannaspherene", J. Am. Chem. Soc. 2006, 128(26), 8390-8391, DOI:10.1021/ja062052f

82) M. Zhou, Y. Zhao, Y. Gong, J. Li, "Formation and Characterization of XeOO⁺ Cation in Solid Argon", J. Am. Chem. Soc. 2006, 128(8), 2504-2505, DOI:10.1021/ja055650n

81) X. Huang, H.-J. Zhai, T. Waters, J. Li, L.-S. Wang, "Experimental and Theoretical Characterization of Superoxide Complexes [W₂O₆(O₂⁻)] and [W₃O₉(O₂⁻)]: Models for the Interaction of O₂ With Reduced W Sites on Tungsten Oxide Surfaces", Angew. Chem. Int. Ed. 2006, 45(4), 657-660, DOI:10.1002/anie.200503652

80) M. Zhou, X. Jin, J. Li, “Reactions of Cerium Atoms and Dicerium Molecules with CO: Formation of Cerium Carbonyls and Photoconversion to CO-Activated Insertion Molecules”, J. Phys. Chem. A 2006, 110(34), 10206-10211, DOI: 10.1021/jp062073w

79) X. Huang, H.-J. Zhai, J. Li, L.-S. Wang, “On the Structure and Chemical Bonding in W₃O_n^- and W₃O_n (n = 7-10): W₃O₈ As A Potential Molecular Model for O-Deficient Defect Sites in Tungsten Oxides”, J. Phys. Chem. A 2006, 110(1), 85-92, DOI: 10.1021/jp055325m

78) S. Du, J. S. Francisco, G. K. Schenter, T. D. Iordanov, B. C. Garrett, M. Dupuis, J. Li, “The OH Radical-H₂O Molecular Interaction Potential”, J. Chem. Phys. 2006, 124(22), 224318, DOI: 10.1063/1.2200701

77) X. Wang, L. Andrews, J. Li, “Experimental and Theoretical Investigations of IR Spectra and Electronic Structures of the U(OH)₂, UO₂(OH), and UO₂(OH)₂ Molecules”, Inorg. Chem. 2006, 45(10), 4157-4166, DOI: 10.1021/ic052071a

76) D. Yu. Zubarev, J. Li, L.-S. Wang, A. I. Boldyrev, “Theoretical Probing of Deltahedral closo-AuroBoranes B_xAu_x^2- (x= 5-12)”, Inorg. Chem. 2006, 45(14), 5269-5271, DOI: 10.1021/ic060615i

75) X.-B. Wang, Y.-L. Wang, H.-K. Woo, J. Li, G.-S. Wu, L.-S. Wang, “Free Tetra- and Hexa-Coordinated Platinum-Cyanide Dianions, Pt(CN)₄^2- and Pt(CN)₆^2-. A Combined Photodetachment Photoelectron Spectroscopic and Theoretical Study”, Chem. Phys. 2006, 329(1-3), 230-238, DOI: 10.1016/j.chemphys.2006.07.018

74) M. Ji, X. Gu, X. Li, X. Gong, J. Li, L.-S. Wang, "Experimental and Theoretical Investigation of the Electronic and Geometrical Structures of the Au₃₂ Cluster", Angew. Chem. Int. Ed. 2005, 44(43), 7119-7123, DOI: 10.1002/anie.200502795

73) H.-J. Zhai, B. Kiran, B. Dai, J. Li, L.-S. Wang, "Unique CO Chemisorption Properties of Gold Hexamer: Au₆(CO)_n^- (n = 0−3)", J. Am. Chem. Soc. 2005, 127(34), 12098-12106, DOI:10.1021/ja052618k

72) K. Lee, S. Jockusch, N. J. Turro, R. H. French, R. C. Wheland, M. F. Lemon, A. M. Braun, T. Widerschpan, D. A. Dixon, J. Li, M. Ivan, P. Zimmerman, "157 nm Pellicles (Thin Films) for Photolithography: Mechanistic Investigation of the VUV and UV-C Photolysis of Fluorocarbons", J. Am. Chem. Soc. 2005, 127(23), 8320-8327, DOI:10.1021/ja0440654

71) H.-J. Zhai, X. Huang, L.-F. Cui, X. Li, J. Li, L.-S. Wang, “Electronic and Structural Evolution and Chemical Bonding in Ditungsten Oxide Clusters: W₂O_n^- and W₂O_n (n = 1-6)”, J. Phys. Chem. A 2005, 109(27), 6019-6030, DOI: 10.1021/jp051496f

70) W. Zheng, K. H. Bowen, J. Li, I. Dabkowska, M. Gutowski, “Electronic Structure Differences in ZrO₂ vs HfO₂”, J. Phys. Chem. A 2005, 109(50), 11521-11525, DOI: 10.1021/jp053593e

69) B. Liang, R. D. Hunt, G. P. Kushto, L. Andrews, J. Li, B. E. Bursten, “Reactions of Laser-Ablated Uranium Atoms with H₂O in Excess Argon: A Matrix Infrared and Relativistic DFT Investigation of Uranium Oxyhydrides”, Inorg. Chem. 2005, 44(7), 2159-2168, DOI: 10.1021/ic0483951

68) H.-F. Zhang, M. Stender, R. Zhang, C. Wang, J. Li, L.-S. Wang, “Toward Solution Synthesis of the Tetrahedral Au_₂₀ Cluster”, J. Phys. Chem. B 2004, 108(33), 12259-12263, DOI:10.1021/jp048636q

67) J. Li, B. E. Bursten, L. Andrews, C. J. Marsden, "On the Electronic Structure of Molecular UO₂ in the Presence of Ar Atoms: Evidence for Direct U-Ar Bonding", J. Am. Chem. Soc. 2004, 126(11), 3424-3425, DOI:10.1021/ja039933w

66) X. Wang, L. Andrews, J. Li, B. E. Bursten, "Significant Interactions between Uranium and Noble-Gas Atoms: Coordination of the UO₂⁺ Cation by Ne, Ar, Kr, and Xe Atoms", Angew. Chem. Int. Ed. 2004, 43(19), 2554-2557, DOI: 10.1002/anie.200453790

65) X. Yang, T. Waters, X.-B. Wang, R. A. J. O'Hair, A. G. Wedd, J. Li, D. A. Dixon, L.-S. Wang, “Photoelectron Spectroscopy of Free Polyoxoanions Mo₆O₁₉^2- and W₆O₁₉^2- in the Gas Phase”, J. Phys. Chem. A 2004, 108(46), 10089-10093, DOI: 10.1021/jp047592i

64) J. S. Hager, J. Zahardis, R. M. Pagni, R. N. Compton, J. Li, “Raman Under Nitrogen. The High-Resolution Raman Spectroscopy of Crystalline Uranocene, Thorocene, and Ferrocene”, J. Chem. Phys. 2004, 120(6), 2708-2718, DOI: 10.1063/1.1637586

63) H.-J. Zhai, J. Li, L.-S. Wang, “Icosahedral Gold Cage Clusters: M@Au₁₂^- (M = V, Nb, and Ta)”, J. Chem. Phys. 2004, 121(17), 8369-8374, DOI: 10.1063/1.1799574

62) B. Liang, L. Andrews, J. Li, B. E. Bursten, “On the Noble-Gas Induced Intersystem Crossing for the CUO Molecule: Experimental and Theoretical Investigations of CUO(Ng)_n (Ng= Ar, Kr, Xe; n= 1, 2, 3, 4) Complexes in Solid Neon”, Inorg. Chem. 2004, 43(3), 882-894, DOI: 10.1021/ic035206q

61) L. Andrews, B. Liang, J. Li, B. E. Bursten, “Noble Gas–Uranium Coordination and Intersystem Crossing for the CUO(Ne)_x(Ng)_n (Ng= Ar, Kr, Xe) Complexes in Solid Neon”, New J. Chem. 2004, 28(2), 289-294, DOI: 10.1039/B309172D

60) K. Wu, J. Li, C. Lin, “Remarkable Second-Order Optical Nonlinearity of Nano-Sized Au₂₀ Cluster: A TDDFT Study”, Chem. Phys. Lett. 2004, 388(4-6), 353-357, DOI: 10.1016/j.cplett.2004.03.033

59) J. Li, X. Li, H.-J. Zhai, L.-S. Wang, "Au₂₀: A Tetrahedral Cluster", Science 2003, 299(5608), 864–867, (Highlighted by C&EN and other media), DOI:10.1126/science.1079879

58) H.-J. Zhai, B.-Kiran, J. Li, L.-S. Wang, "Hydrocarbon Analogues of Boron Clusters: Planarity, Aromaticity, and Antiaromaticity", Nature Mater.2003, 2(12), 827-833, (Highlighted by C&EN), DOI:10.1038/nmat1012

57) L. Andrews, B. Liang, J. Li, B. E. Bursten, "Noble Gas-Actinide Complexes of the CUO Molecule with Multiple Ar, Kr, and Xe Atoms in Noble-Gas Matrices", J. Am. Chem. Soc. 2003, 125(10), 3126-3139, DOI:10.1021/ja027819s

56) B. Liang, L. Andrews, J. Li, B. E. Bursten, “Bonding of Multiple Noble-Gas Atoms to CUO in Solid Neon: CUO(Ng)_n (Ng = Ar, Kr, Xe; n= 1, 2, 3, 4) Complexes and the Singlet-Triplet Crossover Point”, Chem-Eur. J. 2003, 9(19), 4781-4788, DOI: 10.1002/chem.200304946

55) B. E. Bursten, M. L. Drummond, J. Li, “The Quantum Chemistry of d- and f-Element Complexes: From an Approximate Existence to Functional Happiness”, Faraday Discuss. 2003, 124, 1-24, DOI: 10.1039/B305317M

54) K. Wu, J. Li, C. Lin, C. Mang, B. Zhuang, “Infrared Absorption-Edges of Molecular Nonlinear Optical Crystals: An Ab Initio Calculation”, Appl. Phys. A 2003, 76(3), 427-431, DOI: 10.1007/s00339-002-1888-4

53) B. Liang, L. Andrews, J. Li, B. E. Bursten, "Noble Gas-Actinide Compounds: Evidence for the Formation of Distinct CUO(Ar)_4-n(Xe)_n and CUO(Ar)_4-n(Kr)_n (n = 1, 2, 3, 4) Complexes", J. Am. Chem. Soc. 2002, 124(31), 9016-9017, DOI:10.1021/ja026432m

52) J. Li, B. E. Bursten, B. Liang, L. Andrews, "Noble Gas-Actinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices", Science 2002, 295(5563), 2242 - 2245, (Highlighted by C&EN and many other media), DOI:10.1126/science.1069342

51) B. Liang, L. Andrews, B. Liang, J. Li, B. E. Bursten, "Experimental and Theoretical Studies of the Products of Laser-Ablated Thorium Atom Reactions with H₂O in Excess Argon", J. Am. Chem. Soc. 2002, 124(23), 6723-6733, DOI:10.1021/ja012593z

50-1

50) X. Li, B. Kiran, J. Li, H.-J. Zhai, L.-S. Wang, "Experimental Observation and Confirmation of Icosahedral W@Au₁₂ and Mo@Au₁₂ Molecules", Angew. Chem. Int. Ed. 2002, 41(24), 4786-4789, DOI:10.1002/anie.200290048

49) J. Li, “Electronic Structures, (d–p)π Conjugation Effects, and Spectroscopic Properties of Polyoxometalates: M₆O₁₉^2–(M = Cr, Mo, W)”, J. Cluster Sci. 2002, 13(1), 137-163, DOI: 10.1023/A:1015147214755(Invited paper)

48) W-B. Zhou, Z.-C. Dong, J.-L. Song, H.-Y. Zeng, R. Cao, G.-C. Guo, J.-S. Huang, J. Li, “Syntheses, Structures, Bonding, and Optical Properties of Trinuclear Cluster Iodides: M₃(μ₃-I)₂(μ-dppm)₃·I (M = Cu, Ag), dppm= bis(diphenylphosphino)methane)”, J. Cluster Sci. 2002, 13(1), 119-136, DOI:10.1023/A:1015195130685 (Invited paper)

47) J. Li, B. E. Bursten, M. Zhou, L. Andrews, “A Combined Theoretical and Experimental Study of the Reaction Products of Laser-Ablated Thorium Atoms with CO: First Identification of the CThO, CThO^-, OThCCO, OTh(η³-CCO), and Th(CO)_n (n= 1-6) Molecules”, Inorg. Chem. 2001, 40(21), 5448-5460, DOI: 10.1021/ic010755m

46) B. E. Bursten, M. H. Chisholm, C. M. Hadad, J. Li, P. J. Wilson, “M₂ δ-to-Oxalate π* Conjugation in Oxalate–Bridged Complexes Containing M-M Quadruple Bonds”, Chem. Commun. 2001, (22), 2382-2383, DOI: 10.1039/B103898M

45) B. E. Bursten, M. H. Chisholm, C. M. Hadad, J. Li, P. J. Wilson, “Electronic Coupling between Molybdenum and Tungsten Quadruple Bonds in Molecular Squares and Extended Chains Linked by Oxalate, Acetylenedicarboxylate and Perfuoroterephthalate Bridges”, Israel J. Chem. 2001, 41(3), 187-195, DOI: 10.1560/6820-JH3K-EA64-9TT6

44) K.-C. Wu, R.-J. Sa, J. Li, B.-T. Zhuang, C.-S. Lin, S.-Q. Peng, X.-H. Chen, Z.-F. Zhou, "Theoretical Study on the Linear and Nonlinear Optical Polarizabilities of Urea Clusters", Chin. J. Struct. Chem. 2001, 20(4), 319-324, DOI: 10.3969/j.issn.0254-5861.2001.04.019 (in Chinese). 吴克琛, 洒荣建, 李隽, 庄伯涛, 林晨升, 彭赛群, 陈锡华, 周张锋, 尿素分子团簇线性和一阶非线性光学极化率的理论计算, 结构化学.

43) L. Andrews, B. Liang, J. Li, B. E. Bursten, "Ground-State Reversal by Matrix Interaction: Electronic States and Vibrational Frequencies of CUO in Solid Argon and Neon", Angew. Chem. Int. Ed. 2000, 39(24), 4565-4567, DOI:10.1002/1521-3773(20001215)39:24<4565::AID-ANIE4565>3.0.CO;2-R and Angew. Chem. 2000, 112(24), 4739-4741, DOI: 10.1002/1521-3757(20001215)112:24<4739::AID-ANGE4739>3.0.CO;2-7

42) L. Andrews, M. Zhou, B. Liang, J. Li, B. E. Bursten, "Reactions of Laser-Ablated U and Th with CO₂: Neon Matrix Infrared Spectra and Density Functional Calculations of OUCO, OThCO and Other Products", J. Am. Chem. Soc. 2000, 122(46), 11440-11449, DOI:10.1021/ja0016699

41) J. Li, K. Wu, “Electronic Structures and Properties of Eight-Coordinate Metal-Polyarsenic Complexes MAs₈^n- (M= V, Nb, Ta, Cr, Mo, W, Mn, Tc, Re)”, Inorg. Chem. 2000, 39(7), 1538-1544, DOI: 10.1021/ic9902166

40) M. Zhou, L. Andrews, J. Li, B. E. Bursten, "Reaction of Laser-Ablated Uranium Atoms with CO: Infrared Spectra of the CUO, CUO^-, OUCCO, (η²-C₂)UO₂, and U(CO)_x (x = 1−6) Molecules in Solid Neon", J. Am. Chem. Soc. 1999, 121(41), 9712-9721, DOI:10.1021/ja9921322

39) M. Zhou, L. Andrews, J. Li, B. E. Bursten, "Reaction of Th Atoms with CO: The First Thorium Carbonyl Complex and an Unprecedented Bent Triplet Insertion Product", J. Am. Chem. Soc. 1999, 121(51), 12188-12189, (Highlighted by C&EN), DOI:10.1021/ja993300t

38) J. Li, B. E. Bursten, "Bis(arene) Actinide Sandwich Complexes, (η⁶-C₆H₃R₃)₂An: Linear or Bent?", J. Am. Chem. Soc. 1999, 121(43), 10243-10244, DOI:10.1021/ja9923991

37) K.-C. Wu, J. Li, "Jahn-Teller Effect on Binary Indium Bromide -An Ab Initio Study", Chin. Chem. Lett. 1999, 10(11), 941-944.

36) K.-C. Wu, J. Li, "Infrared Absorption Cut-Off of Molecular Nonlinear Optical Crystals: Theoretical Studies on Vibrational Spectra of MDNB, Urea, and MNA Molecules", Chin. Phys. Lett. 1999, 16(12), 925-927, DOI: 10.1088/0256-307X/16/12/024

35) J. Li, B. E. Bursten, "Relativistic Density Functional Study of the Geometry, Electronic Transitions, Ionization Energies, and Vibrational Frequencies of Protactinocene, Pa(η⁸-C₈H₈)₂", J. Am. Chem. Soc. 1998, 120(44), 11456-11466, DOI:10.1021/ja9821145

34) J. Li, B. E. Bursten, "Electronic Structure of Cycloheptatrienyl Sandwich Compounds of Actinides: An(η⁷-C₇H₇)₂ (An = Th, Pa, U, Np, Pu, Am)", J. Am. Chem. Soc. 1997, 119(38), 9021-9032, DOI:10.1021/ja971149m

33) C.-S. Lin, J. Li, C.-W. Liu, "Ab Initio Band Structure Calculations on Polymers (C₅H₃X)_n (X = CH, N, P, As)”, Chin. J. Chem. 1997, 15(4), 289-295, DOI: 10.1002/cjoc.19970150402

32) J. Li, S. Irle, W. H. E. Schwarz, "Electronic Structures and Properties of Trihalogen Cations X₃⁺ and XY₂⁺ (X, Y = F, Cl, Br, I)", Inorg. Chem. 1996, 35(1), 100-109, DOI: 10.1021/ic950305s

31) J. Li, C.-W. Liu, J.-X. Lu, "Theoretical Studies of (d-p)π Bonding, Electronic Spectra and Reactivities in Homo- and Heterometallic Clusters: [Mo₃-_nW_nX₄(H₂O)₉]⁴⁺ (X = O, S, Se, Te; n = 0 - 3)", J. Cluster Sci. 1996, 7(3), 469-500, DOI: 10.1007/BF01171195 (Invited paper)

30) S.-F. Lu, H.-B. Chen, J.-Q. Huang, Q.-J. Wu, Q.-L. Sun, J. Li, J.-X. Lu, "Ligand-Cluster Reactivity and Structure Relationship; the Synthesis, Structural Characterization and Properties of Two New Mo-Cu-S Cluster Compounds”, Inorg. Chim. Acta 1995, 232(1-2), 43-50, DOI: 10.1016/0020-1693(94)04394-B

29) R.-Z. Chen, J. Li, C.-W. Liu, X.-H. Cai, L.-P. Meng, S.-J. Zheng, "Ab Initio Studies on Electronic Structures and Unit Construction Reactivity of Dinuclear Complexes M₂S₂(μ-S)₂(dtp)₂ (M=Mo, W)", Acta Chimica Sinica 1995, 53(7), 695-701. (in Chinese). 陈瑞芝, 李隽, 刘春万, 蔡新华, 孟令鹏, 郑世钧, 双核簇合物 M₂S₂(μ-S)₂(dtp)₂ (M= Mo, W) 的电子结构及元件组装活性的ab initio研究, 化学学报.

28) J. Li, C.-W. Liu, J.-X. Lu, "Localized Molecular Orbital Studies of Fullerenes: C₆₀ and C₇₀", Fullerene Sci. & Tech. 1994, 2(1), 35-48, DOI: 10.1080/15363839408011915

27) J. Li, C.-W. Liu, J.-X. Lu, "Ab Initio Studies of Electronic Structures and Quasi-Aromaticity in M₃S_4-nO⁴⁺_n(M = Mo, W; n = 0-4) Clusters", J. Chem. Soc., Faraday Trans. 1994, 90(1), 39-45, DOI: 10.1039/FT9949000039

26) S.-H. Cai, J. Li, C.-W. Liu, "Theoretical Studies on the Band Structures of Superconducting Solid Compounds: Nb₃X (X = Si, Ge, Sn, Pb)", Chin. J. Chem. 1994, 12(5), 385-391, DOI: 10.1002/cjoc.19940120501

25) J. Li, C.-W. Liu, J.-X. Lu, "Quantum Chemical Studies on the Bonding Characteristics of Some M₃X₄ Transition-Metal Halogenide Clusters", J. Cluster Sci. 1994, 5(4), 505, DOI: 10.1007/BF01171382

24) C.-S. Lin, J. Li, C.-W. Liu, "Theoretical Study on Tetranuclear Boron Clusters: B₄X₄ (X = H, F, Cl, Br, I)", Chin. J. Chem. 1994, 12(4), 305-313, DOI: 10.1002/cjoc.19940120403

23) J. Li, C.-W. Liu, J.-X. Lu, "Electronic Structures and d-pπ Bonding of Some M₃X⁴⁺₄Cluster Compounds", Polyhedron 1994, 13(12), 1841-1851, DOI: 10.1016/0277-5387(94)80006-5

22) C. Liu, W. Wang, J. Li, "EHMO Studies on the Participation of 3d Orbital of the Quad-Bridging Sulfur Atom in the Bonding Formation of Cluster [M₄S₂]", Acta Phys. -Chim. Sin. 1994, 10(2), 130-134, DOI:10.3866/PKU.WHXB19940208 (in Chinese). 刘春万, 王文亮, 李隽, 簇合物中锥形四重桥硫3d轨道成键的EHMO研究, 物理化学学报.

21) A.-C. Tang, Q.-S. Li, C.-W. Liu, J. Li, "Symmetrical Clusters of Carbon and Boron", Chem. Phys. Lett. 1993, 201(5, 6), 465-469, DOI: 10.1016/0009-2614(93)85102-T

20) J. Li, C.-W. Liu, J.-X. Lu, "Ab Initio Studies on the Electronic Structures of Certain 10π-Electron Six-Membered Ring Compounds", J. Mol. Struct. (Theochem) 1993, 280(2-3), 223-231, DOI: 10.1016/0166-1280(93)80009-O

19) J. Li, C.-W. Liu, J.-X. Lu, "Localized Molecular Orbital Studies of Certain Compounds with [A₃X₃] Six-Membered Rings", Chin. J. Chem. 1993, 11(6), 481-489, DOI: 10.1002/cjoc.19930110601

18) S.-H. Cai, J. Li, C.-W. Liu, "The Investigation on the Band Structures of Nb₃X₄ (X = S, Se, Te)", Chin. J. Struct. Chem. 1993, 12(3), 192-196. (in Chinese). 蔡淑惠, 李隽, 刘春万, Nb₃X₄ (X=S, Se, Te)的能带结构研究, 结构化学.

17) S.-H. Cai, J. Li, C.-W. Liu, "The Investigation on the Band Structures of NbX (X = C, N, O)", Chin. J. Struct. Chem. 1993, 12(3), 224-228. (in Chinese). 蔡淑惠, 李隽, 刘春万, NbX (X= C, N, O) 的能带结构研究, 结构化学.

16) X.-R. Lin, J. Li, C.-W. Liu, "Bonding Characteristics of Complexes [MoS₄(CuCN)_n]^2- (n = 1, 2)", Chin. J. Struct. Chem. 1993, 12(4), 307-311.

15) X.-R. Lin, J. Li, C.-W. Liu, "The Electronic Structures and Reactivity of Transition-Metal Disulfur Complexes Cp₂M₂S₄ (M=Fe, Ru)", Chin. J. Struct. Chem. 1992, 11(3), 184-189. (in Chinese). 林性如, 李隽, 刘春万, 双桥硫配合物 Cp₂M₂S₄ (M=Fe, Ru)的电子结构及反应性, 结构化学.

14) C.-W. Liu, W.-L. Wang, J. Li, "Influence of the Bridging Atom upon the Bonding Properties of the Cubane-Like Clusters [Mo₄X₄](X = O, S, Se, Te)", Chin. J. Struct. Chem. 1992, 11(3), 216-221. (in Chinese). 刘春万, 王文亮, 李隽, 氧族桥原子对类立方烷簇 [Mo₄X₄Cp'₄] 成键特征的影响 (X=O, S, Se, Te; Cp'= Cp or PrⁱCp), 结构化学.

13) C.-W. Liu, J. Li, J.-X. Lu, "Ab Initio SCF-CMO Studies on the Electronic Structures and Aromaticity of Certain Inorganic Compounds with [A₃X₃] Six-Membered Rings", J. Mol. Sci. 1992, 8(2), 76.

12) Y. Wang, J. Wang, J. Li, "Electronic Structures of [M₃(μ₃-X)(μ₂-S₂)₃]⁴⁺ (M = Mo, Ti) Cluster Compounds and the Effects of the μ₃-X Cap to the Self-Assembly in Cluster Synthesis", J. Mol. Struct. (Theochem) 1991, 251, 165-171, DOI: 10.1016/0166-1280(91)85141-S

11) Z.-D. Chen, J.-X. Lu, J. Li, C.-W. Liu, Q.-E. Zhang, "A Comparative Study of the Aromaticity in Some Typical Conjugated Six-Membered Rings by the Method of Localized Molecular Orbital", Chin. J. Chem. 1991, 9(5), 385-392, DOI: 10.1002/cjoc.19910090501

10) Z. Chen, J. Li, C. Liu, J. Lu, "Localized Molecular Orbital Studies of the Electronic Structures of a Typical [Mo₃S₄]⁴⁺ Cluster and Its Addition Products [Mo₃S₇]⁴⁺ and [Mo₃CuS₄]⁵⁺", Prog. Nat. Sci. 1991, 1(2), 133-144.

9) Z. Chen, J. Li, C. Liu, Q. Zhang, J. Lu, "Localized Molecular Orbital Studies of a Series of Planar Monocyclopolyenes-A Preliminary Investigation on the Use of Localized Molecular Orbitals as a Theoretical Method in the Analysis of the Nature of Aromaticity", Prog. Nat. Sci. 1991, 1(1), 33-47.

8) G. Chang, J. Li, "A Constructuion Method of the Extended Basis Hybrid Orbital", Acta Phys. -Chem. Sin. 1991, 7(4), 462-466, DOI: 10.3866/PKU.WHXB19910416 (in Chinese). 常光洁, 李隽, 等性扩展基杂化轨道的构造, 物理化学学报.

7) G.-J. Chang, J. Li, "Generalized Hybrid Orbitals and Their Angle Formulae", Chemical Research and Application 1991, 3(2), 75-78. (in Chinese). 常光洁, 李隽, 一般化杂化轨函及夹角公式, 化学研究与应用.

6) Z.-D. Chen, J. Li, W.-D. Cheng, J.-Q. Huang, C.-W. Liu, Q.-E. Zhang, J.-X. Lu, "A Preliminary Quantum Chemical Analysis of the Nature of Quasi-Aromaticity of the Puckered [Mo₃S₃] Ring in Certain [Mo₃S₄]⁴⁺ Clusters", Chinese Science Bulletin 1990, 35(20), 1698-1704.

5) G.-J. Chang, J. Li, "A CNDO Investigation on the Electronic Structures of Metalcarbonyls of First Transitional Series", Journal of Hebei Normal University 1990, (1), 26-32. (in Chinese). 常光洁, 李隽, 第一过渡系金属羰合物电子结构的 CNDO 研究, 河北师范大学学报 (自然科学版).

4) G.-J. Chang, J. Li, "The Correlation of the Strength of Two-Centered Hybrid Single Bond and Its Hybrid Character", Chemistry Bulletin / Huaxue Tongbao 1990, (2), 54-57. (in Chinese). 常光洁, 李隽, 二中心杂化单键的强度与其杂化成分的关系, 化学通报.

3) X.-H. Cai, J. Li, G.-J. Chang, "Program for the Derivation of Atomic Spectrum Terms and Their Micro-States", Computers and Applied Chemistry 1988, 5(1), 78-80. (in Chinese). 蔡新华, 李隽, 常光洁, 推求原子光谱项及其微状态的程序, 计算机与应用化学.

2) J. Li, G.-J. Chang, "The Radial Distribution Functions of Hybrid Orbitals and Their Applications", Journal of Hebei Normal University 1988, (1, 2), 192-199. (in Chinese). 李隽, 常光洁, 杂化轨道径向分布函数及其应用, 河北师范大学学报(自然科学版).

1) J. Li, X. Gao, "Relationship between the Hybrid Index and the Bonding Strength", Acta of Hanzhong University 1988, (1), 58. (in Chinese).