| On the Remarkable Resistance to Oxidation by the Bi18– Cluster J. Ma, T.-T. Chen, H. Li, D. Bumüller, F. Weigend, T. Jian, M. Kappes, D. Schooss, W.-L. Li, X.-P. Xing, L.-S. Wang Science Advances, 10, eads4724 2024. |
| Probing the Structures and Lanthanum-Lanthanum Bonding in La2Bn– (n = 4–6) Clusters J. Burkhardt, T.-T. Chen, W. Chen, D. Yuan, W.-L. Li, L.-S. Wang Inorganic Chemistry, 63, 17215–17224, 2024. |
| Ru nanoclusters encapsulated by defective TiO2 boost the hydrogen oxidation/evolution reaction Xiuting Fu, Xiaoxiao Huang, Yaping Cen, Xiaoyang Ren, Shao Jin, W.-L. Li, S. Tian Small, 2406387, 2024. |
| Metalloborospherene Analogs to Metallofullerene J. Burkhardt, H. Prescott, W.-L. Li Inorganics, 12, 193, 2024. |
| Unraveling the reaction progress of Norcoclaurine Synthase: A Combined LiGaMD and DFT Study X. Wang, H. Liu, J. Wang, L. Chang, J. Cai, Z. Wei, J. Pan, Y. Gao, X. Sun, X. Gu, S. Zeng, Y. Zhang, W.-L. Li, J. Li The Journal of Physical Chemistry B, 128, 9385–9395, 2024. |
| AnB8–: Borozene Complexes with Monovalent Actinide W.-L. Li, J. Burkhardt Physical Chemistry Chemical Physics, 26, 16091-16095, 2024 |
| Local strain induced CO2 adsorption geometries and electrochemical reduction pathways shift C. Liu, Y. Bu, Y. Xu, A. Mahmood, J. Xie, Y. Fu,S. Li, C. Peng, Y. Wu, X. Liang, R. Zong, W.-L. Li, J. Zhou, L. Niu, B. Xu, M. Li National Science Review, 2024, nwae191 |
| Theoretical Investigation on One-Electron ϕ...ϕ Bonding in Diuranium Inverse Sandwich U2B6 Complex Enabled by a B6 Ring J. Burkhardt, W.-L. Li Inorganic Chemistry, 63, 18313–18322, 2024. |
| Revisiting the Quasi-Aromaticity in Polynuclear Metal Chalcogenide Clusters and its Derivative “Cluster-Assembly” Crystalline Structures B. Wang, W.-L. Li Physical Chemistry Chemical Physics, 26, 17370-17382, 2024 |
| Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6-12 Nanocage C. R. Reinhardt, M. T. Manetsch, W.-L. Li, T. Head-Gordon, H. J. Kulik Inorganic Chemistry, 63, 14609-14622, 2024. |
| How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes W.-L. Li, Y Li, J Li, T Head-Gordon Chem Catalysis 3 (7), 2023 |
| The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory E Rossomme, LA Cunha, W Li, K Chen, AR McIsaac, T Head-Gordon, Martin Head-Gordon Journal of Chemical Theory and Computation, 2023 |
| Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections WL Li, K Chen, E Rossomme, M Head-Gordon, T Head-Gordon Chemical Science 14 (39), 10934-10943, 2023 |
| Quantum chemical studies of the electronic structures of anti-tumor agents: AuIIIL+ (L= porphine, tetraphenylporphyrin) WJ Fu, WL Li, YX Zhang, JX Zhang, J Li Computational and Theoretical Chemistry 1211, 113685, 2022 |
| Optimizing the solvent reorganization free energy by metal substitution for Nanocage catalysis WL Li, H Hao, T Head-Gordon ACS Catalysis 12 (7), 3782-3788, 2022 |
| The smallest 4f-metalla-aromatic molecule of cyclo-PrB 2− with Pr–B multiple bonds ZL Wang, TT Chen, WJ Chen, WL Li, J Zhao, XL Jiang, J Li, LS Wang, Han-Shi Hu Chemical Science 13 (34), 10082-10094, 2022 |
| AuB 8−: an Au–borozene complex WJ Chen, YY Zhang, WL Li, HW Choi, J Li, LS Wang Chemical Communications 58 (19), 3134-3137, 2022 |
| Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids K Chen, WL Li, T Head-Gordon The Journal of Physical Chemistry Letters 12 (51), 12360-12369, 2021 |
| d- and s-orbital populations in the d block: unbound atoms in physical vacuum versus chemical elements in condensed matter. A Dronskowski-population analysis K Chen, WL Li, WHE Schwarz Zeitschrift für Naturforschung B 76 (10-12), 547-557, 2021 |
| Monovalent lanthanide (I) in borozene complexes WL Li, TT Chen, WJ Chen, J Li, LS Wang Nature Communications 12 (1), 6467, 2021 |
| Optimized pseudopotentials and basis sets for semiempirical density functional theory for electrocatalysis applications WL Li, K Chen, E Rossomme, M Head-Gordon, T Head-Gordon The Journal of Physical Chemistry Letters 12 (42), 10304-10309, 2021 |
| Constructing precise coordination of nickel active sites on hierarchical porous carbon framework for superior oxygen reduction S Zhang, H Xue, W Li, J Sun, N Guo, T Song, H Dong, J Zhang, X Ge, Wei Zhang, Qin Wang Small 17 (35), 2102125, 2021 |
| Critical role of thermal fluctuations for CO binding on electrocatalytic metal surfaces WL Li, CN Lininger, K Chen, V Vaissier Welborn, E Rossomme, AT Bell, Martin Head-Gordon, Teresa Head-Gordon JACS Au 1 (10), 1708-1718, 2021 |
| Expanded Inverse-Sandwich Complexes of Lanthanum Borides: La2B10– and La2B11– ZY Jiang, TT Chen, WJ Chen, WL Li, J Li, LS Wang The Journal of Physical Chemistry A 125 (12), 2622-2630, 2021 |
| Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals CN Lininger, JA Gauthier, WL Li, E Rossomme, VV Welborn, Z Lin, Teresa Head-Gordon, Martin Head-Gordon, Alexis T Bell Physical Chemistry Chemical Physics 23 (15), 9394-9406, 2021 |
| An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage F Sebastiani, TA Bender, S Pezzotti, WL Li, G Schwaab, RG Bergman, Kenneth N Raymond, F Dean Toste, Teresa Head-Gordon, Martina Havenith Proceedings of the National Academy of Sciences 117 (52), 32954-32961, 2020 |
| Catalytic principles from natural enzymes and translational design strategies for synthetic catalysts WL Li, T Head-Gordon ACS Central Science 7 (1), 72-80, 2020 |
| Unravelling the enigma of nonoxidative conversion of methane on iron single‐atom catalysts Y Liu, JC Liu, TH Li, ZH Duan, TY Zhang, M Yan, WL Li, H Xiao, YG Wang, Chun‐Ran Chang, Jun Li. Angewandte Chemie 132 (42), 18745-18749, 2020 |
| H2 Formation Holds the Key to Opening the Fe Coordination Sites of Nitrogenase FeMo-cofactor for Dinitrogen Activation Y Li, WL Li, JC Liu, JB Lu, WHE Schwarz, LV Moskaleva, J Li |
| Spherical trihedral metallo-borospherenes TT Chen, WL Li, WJ Chen, XH Yu, XR Dong, J Li, LS Wang Nature Communications 11 (1), 2766, 2020 |
| Formation and characterization of a BeOBeC multiple radical featuring a quartet carbyne moiety WL Li, Q Zhang, M Chen, HS Hu, J Li, M Zhou Angewandte Chemie International Edition 59 (17), 6923-6928, 2020 |
| Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold VV Welborn, WL Li, T Head-Gordon Nature Communications 11 (1), 415, 2020 |
| Recent Progresses in the Investigation of Rare-earth Boron Inverse Sandwich Clusters LIWLC Teng-Teng, J Zhi-Yu, W Lai-Sheng, LI Jun |
| A Supramolecular Radical Dimer: High‐Efficiency NIR‐II Photothermal Conversion and Therapy B Tang, WL Li, Y Chang, B Yuan, Y Wu, MT Zhang, JF Xu, J Li, X Zhang Angewandte Chemie International Edition 58 (43), 15526-15531, 2019 |
| Quadruple bonding between iron and boron in the BFe(CO)3− complex C Chi, JQ Wang, HS Hu, YY Zhang, WL Li, L Meng, M Luo, M Zhou, J Li Nature communications 10 (1), 4713, 2019 |
| Re©B8– and Re©B9–: New Members of the Transition-Metal-Centered Borometallic Molecular Wheel Family TT Chen, WL Li, H Bai, WJ Chen, XR Dong, J Li, LS Wang The Journal of Physical Chemistry A 123 (25), 5317-5324, 2019 |
| Probing the electronic structure of the CoB16− drum complex: Unusual oxidation state of Co−1 WL Li, TT Chen, ZY Jiang, WJ Chen, HS Hu, LS Wang, J Li Chinese Journal of Chemical Physics 32 (2), 241-247, 2019 |
| La 3 B 14−: an inverse triple-decker lanthanide boron cluster TT Chen, WL Li, WJ Chen, J Li, LS Wang Chemical Communications 55 (54), 7864-7867, 2019 |
| Planar B 41− and B 42− clusters with double-hexagonal vacancies H Bai, TT Chen, Q Chen, XY Zhao, YY Zhang, WJ Chen, WL Li, Ling Fung Cheung, Bing Bai, Joseph Cavanagh, Wei Huang, Si-Dian Li, Jun Li, Lai-Sheng Wang Nanoscale 11 (48), 23286-23295, 2019 |
| [La (η x-B x) La]−(x= 7–9): a new class of inverse sandwich complexes TT Chen, WL Li, J Li, LS Wang Chemical science 10 (8), 2534-2542, 2019 |
| Lanthanides with Unusually Low Oxidation States in the PrB3– and PrB4– Boride Clusters X Chen, TT Chen, WL Li, JB Lu, LJ Zhao, T Jian, HS Hu, LS Wang, J Li Inorganic Chemistry 58 (1), 411-418, 2018 |
| Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes WL Li, C Ertural, D Bogdanovski, J Li, R Dronskowski Inorganic Chemistry 57 (20), 12999-13008, 2018 |
| Observation of highly stable and symmetric lanthanide octa-boron inverse sandwich complexes WL Li, TT Chen, DH Xing, X Chen, J Li, LS Wang Proceedings of the National Academy of Sciences 115 (30), E6972-E6977, 2018 |
| A diuranium carbide cluster stabilized inside a C80 fullerene cage X Zhang, W Li, L Feng, X Chen, A Hansen, S Grimme, S Fortier, Dumitru-Claudiu Sergentu, Thomas J Duignan, Jochen Autschbach, Shuao Wang, Yaofeng Wang, Giorgios Velkos, Alexey A Popov, Nabi Aghdassi, Steffen Duhm, Xiaohong Li, Jun Li, Luis Echegoyen, WH Eugen Schwarz, Ning Chen Nature Communications 9 (1), 2753, 2018 |
| Relativity–Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg) WL Li, JB Lu, ZL Wang, HS Hu, J Li Inorganic Chemistry 57 (9), 5499-5506, 2018 |
| Uranyl/12-crown-4 Ether Complexes and Derivatives: Structural Characterization and Isomeric Differentiation J Jian, SX Hu, WL Li, MJ van Stipdonk, J Martens, G Berden, J Oomens, Jun Li, John K Gibson Inorganic Chemistry 57 (7), 4125-4134, 2018 |
| Über Oxidationszahl‐Obergrenzen in der Chemie SX Hu, WL Li, JB Lu, JL Bao, HS Yu, DG Truhlar, JK Gibson, J Marçalo, Mingfei Zhou, Sebastian Riedel, WH Eugen Schwarz, Jun Li Angewandte Chemie 130 (12), 3297-3300, 2018 |
| On the upper limits of oxidation states in chemistry SX Hu, WL Li, JB Lu, JL Bao, HS Yu, DG Truhlar, JK Gibson, J Marcalo, Mingfei Zhou, Sebastian Riedel, WH Eugen Schwarz, Jun Li Angewandte Chemie International Edition 57 (12), 3242-3245, 2018 |
| Electronic Structure and Bonding Situation in M2O2 (M = Be, Mg, Ca) Rhombic Clusters WL Li, JB Lu, L Zhao, R Ponec, DL Cooper, J Li, G Frenking The Journal of Physical Chemistry A 122 (10), 2816-2822, 2018 |
| A supramolecular radical cation: folding-enhanced electrostatic effect for promoting radical-mediated oxidation B Tang, WL Li, Y Jiao, JB Lu, JF Xu, Z Wang, J Li, X Zhang Chemical science 9 (22), 5015-5020, 2018 |
| Recent Progress on the investigations of boron clusters and boron-based materials (I): borophene WL Li, HS Hu, YF Zhao, X Chen, TT Chen, T Jian, LS Wang, J Li Sci. Sin. Chim 48 (2), 98-107, 2018 |
| From planar boron clusters to borophenes and metalloborophenes WL Li, X Chen, T Jian, TT Chen, J Li, LS Wang Nature Reviews Chemistry 1 (10), 0071, 2017 |
| B26−: the smallest planar boron cluster with a hexagonal vacancy and a complicated potential landscape XM Luo, T Jian, LJ Cheng, WL Li, Q Chen, R Li, HJ Zhai, SD Li, Alexander I Boldyrev, Jun Li, Lai-Sheng Wang Chemical Physics Letters 683, 336-341, 2017 |
| Preparation and Characterization of Uranium–Iron Triple‐Bonded UFe(CO)3− and OUFe(CO)3− Complexes C Chi, JQ Wang, H Qu, WL Li, L Meng, M Luo, J Li, M Zhou Angewandte Chemie International Edition 56 (24), 6932-6936, 2017 |
| PrB7−: A Praseodymium‐Doped Boron Cluster with a PrII Center Coordinated by a Doubly Aromatic Planar η7‐B73− Ligand TT Chen, WL Li, T Jian, X Chen, J Li, LS Wang Angewandte Chemie 129 (24), 7020-7024, 2017 |
| A Very Short Be–Be Distance but No Bond: Synthesis and Bonding Analysis of Ng–Be2O2–Ng′ (Ng, Ng′=Ne, Ar, Kr, Xe) Q Zhang, WL Li, L Zhao, M Chen, M Zhou, J Li, G Frenking Chemistry–A European Journal 23 (9), 2035-2039, 2017 |
| Crown ether complexes of actinyls: a computational assessment of AnO 2 (15-crown-5) 2+(An= U, Np, Pu, Am, Cm) SX Hu, WL Li, L Dong, JK Gibson, J Li Dalton Transactions 46 (36), 12354-12363, 2017 |
| Observation of a metal-centered B 2-Ta@ B 18− tubular molecular rotor and a perfect Ta@ B 20− boron drum with the record coordination number of twenty WL Li, T Jian, X Chen, HR Li, TT Chen, XM Luo, SD Li, J Li, LS Wang Chemical Communications 53 (10), 1587-1590, 2017 |
| A supramolecularly activated radical cation for accelerated catalytic oxidation Y Jiao, WL Li, JF Xu, G Wang, J Li, Z Wang, X Zhang Angewandte Chemie International Edition 55 (31), 8933-8937, 2016 |
| Frontispiz: The Planar CoB18− Cluster as a Motif for Metallo‐Borophenes WL Li, T Jian, X Chen, TT Chen, GV Lopez, J Li, LS Wang Angewandte Chemie 128 (26), 2016 |
| The Planar CoB18− Cluster as a Motif for Metallo‐Borophenes WL Li, T Jian, X Chen, TT Chen, GV Lopez, J Li, LS Wang Angewandte Chemie 128 (26), 7484-7489, 2016 |
| Manganese-centered tubular boron cluster–MnB16−: A new class of transition-metal molecules T Jian, WL Li, IA Popov, GV Lopez, X Chen, AI Boldyrev, J Li, LS Wang The Journal of Chemical Physics 144 (15), 2016 |
| Periodicity and Covalency of [MX2]– (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes CQ Xu, XG Xiong, WL Li, J Li European Journal of Inorganic Chemistry 2016 (9), 1395-1404, 2016 |
| Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx– and UOx (x = 3–5) J Su, WL Li, GV Lopez, T Jian, GJ Cao, WL Li, WHE Schwarz, LS Wang, Jun Li The Journal of Physical Chemistry A 120 (7), 1084-1096, 2016 |
| Relativistic effects break periodicity in group 6 diatomic molecules YL Wang, HS Hu, WL Li, F Wei, J Li Journal of the American Chemical Society 138 (4), 1126-1129, 2016 |
| Bond-bending isomerism of Au_2I_3~-: competition betweenaurophilicityand covalent bonding WL Li, T Jian, LS Wang, J Li Proceedings of the 7th National Academic Conference on Physical Inorganic Chemistry, 2016 |
| Bond-bending isomerism of Au 2 I 3−: competition between covalent bonding and aurophilicity WL Li, HT Liu, T Jian, GV Lopez, ZA Piazza, DL Huang, TT Chen, J Su, Ping Yang, Xin Chen, Lai-Sheng Wang, Jun Li Chemical science 7 (1), 475-481, 2016 |
| Theoretical studies on the bonding and electron structures of a [Au 3 Sb 6] 3− complex and its oligomers WL Li, CQ Xu, SX Hu, J Li Dalton Transactions 45 (29), 11657-11667, 2016 |
| Competition between drum and quasi-planar structures in RhB 18−: motifs for metallo-boronanotubes and metallo-borophenes T Jian, WL Li, X Chen, TT Chen, GV Lopez, J Li, LS Wang Chemical science 7 (12), 7020-7027, 2016 |
| Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure SX Hu, JK Gibson, WL Li, MJ Van Stipdonk, J Martens, G Berden, Britta Redlich, Jos Oomens, Jun Li Chemical Communications 52 (86), 12761-12764, 2016 |
| Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides [AuX4]− (X = F, Cl, Br, I, At, Uus) WL Li, Y Li, CQ Xu, XB Wang, E Vorpagel, J Li Inorganic Chemistry 54 (23), 11157-11167, 2015 |
| Formation and characterization of the boron dicarbonyl complex [B (CO) 2]− Q Zhang, WL Li, CQ Xu, M Chen, M Zhou, J Li, DM Andrada, G Frenking Angewandte Chemie International Edition 54 (38), 11078-11083, 2015 |