| A New type of Chemical Bonding Pattern: ϕ...ϕ Bonding in Di-Uranium Inverse Sandwich U2B6 Complex and UB2 Solid J. Burkhardt, W.-L. Li Submitted, 2024 |
| AnB8-: Borozene Complexes with Monovalent Actinide W.-L. Li, J. Burkhardt Submitted, 2024 |
| Revisiting the Quasi-Aromaticity in Polynuclear Metal Chalcogenide Clusters and its Derivative “Cluster-Assembly” Crystalline Structures B. Wang, W.-L. Li Submitted, 2024 |
| How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes WL 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 |