Jilai Li

Email： jilai_ATA_sdu._edu._cn (Please remove _ and change ATA to @)

Education/Work Experience

2022–present, Professor, Qingdao Institute for Theoretical and Computational Sciences, Shandong University

2016–2022, Professor, Institute of Theoretical Chemistry, Jilin University

2013–2020, Visiting Scholar, Institut für Chemie, Technische Universität Berlin

2011–2013, Postdoc fellow, Depart of Theoretical Chemistry, Lund University

2009–2016 Associate Professor, Institute of Theoretical Chemistry, Jilin University

2007–2009 Lecture & Postdoc fellow, Institute of Theoretical Chemistry, Shandong University

2002–2007 Ph.D. Institute of Theoretical Chemistry, Jilin University

1998–2002 B.S. Department of Chemistry, Qufu Normal University

Research Interests

[1] bond activation, reactivity, reaction mechanism

[2] gas-phase mass spectrometry

[3] quantum chemistry, DFT method benchmark

[4] combination of computational and experimental approaches

Selected Publications

A. benchmark of computational methods

[1] Ji-Lai Li, Ricardo A. Mata, and Ulf Ryde

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

J. Chem. Theory Comput. 2013, 9, 1799-1807. DOI: 10.1021/ct301094r

[2] Tian Tian, Xiaoli Sun, Thomas Weiske, Yuxi Cai, Caiyun Geng, Jilai Li*, Helmut Schwarz*

Reassessment of the Mechanisms of Thermal C−H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals

ChemPhysChem 2019, 20, 1812-1821. DOI:10.1002/cphc.201900508

Cover Feature: Page 1777 DOI: 10.1002/cphc.201900622

B. The happy marriage of experimental and computational methods

[1] Jilai Li*, Caiyun Geng, Thomas Weiske, Mingfei Zhou*, Jun Li*, Helmut Schwarz*

Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum-Chemical Assessment

Angew. Chem. Int. Ed. 2020, 59, 17261–17265. DOI: 10.1002/anie.202007990.

[2] Jilai Li*, Caiyun Geng, Thomas Weiske, Helmut Schwarz*

On the Crucial Role of Isolated Electronic States in the Thermal Reaction of ReC⁺ with Dihydrogen

Angew. Chem. Int. Ed. 2020, 59, 9370-9376. DOI: 10.1002/anie.202001599

Selected as HOT Paper

[3] Jilai Li*, Caiyun Geng, Thomas Weiske, Helmut Schwarz*

Counter-intuitive Gas-phase Reactivities of [V₂]⁺ and [V₂O]⁺ towards CO₂ Reduction: Insight from Electronic Structure Calculations

Angew. Chem. Int. Ed. 2020, 59, 12308-12314. DOI: 10.1002/anie.202001223

Highlighted as the Frontispiece article

[4] Caiyun Geng, Jilai Li*, Thomas Weiske, Helmut Schwarz*

Complete Cleavage of the N≡N Triple Bond by Ta₂N⁺ via Degenerate Ligand Exchange at Ambient Temperature: A Perfect Catalytic Cycle

Proc. Natl. Acad. Sci. USA 2019, 116, 21416–21420. DOI: 10.1073/pnas.1913664116

[5] Caiyun Geng, Thomas Weiske, Jilai Li*, Sason Shaik*, Helmut Schwarz*

Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects

J. Am. Chem. Soc. 2019, 141, 599-610. DOI: 10.1021/jacs.8b11739

[6] Caiyun Geng, Jilai Li*, Thomas Weiske, Helmut Schwarz*

Ta₂⁺ Mediated Ammonia Synthesis from N₂ and H₂ at Ambient Temperature

Proc. Natl. Acad. Sci. USA 2018, 115, 11680-11687. DOI: 10.1073/pnas.1814610115

[7] Caiyun Geng, Jilai Li*, Thomas Weiske, Helmut Schwarz*

Thermal O–H Bond Activation of Water as Mediated by Heteronuclear [Al₂Mg₂O₅]^•+: Evidence for Oxygen-Atom Scrambling

J. Am. Chem. Soc. 2018, 140, 9275-9281. DOI: 10.1021/jacs.8b05618

[8] Helmut Schwarz*, Sason Shaik*, Jilai Li*

Electronic Effects on Room-Temperature, Gas-Phase C−H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge

J. Am. Chem. Soc. 2017, 139, 17201–17212. DOI: 10.1021/jacs.7b10139

[9] Lei Yue, Jilai Li*, Shaodong Zhou, Xiaoyan Sun, Maria Schlangen, Sason Shaik*, Helmut Schwarz*

Control of Product Distribution and Mechanism by Ligation and Electric Field in the Thermal Methane Activation

Angew. Chem. Int. Ed. 2017, 56, 10219–10223. DOI: 10.1002/anie.201703485

Selected as Very Important Paper & Back Cover

[10] Caiyun Geng, Jilai Li*, Thomas Weiske, Maria Schlangen, Sason Shaik*, Helmut Schwarz*

Electrostatic and Charge-Induced Methane Activation by a Concerted Double C–H Bond Insertion

J. Am. Chem. Soc. 2017, 139, 1684–1689. DOI: 10.1021/jacs.6b12514

[10] Jilai Li, Shaodong Zhou, Maria Schlangen, Thomas Weiske, Helmut Schwarz*

Hidden Hydride Transfer as a Decisive Mechanistic Step in the Reactions of the Unligated Gold Carbide [AuC]⁺ with Methane Under Ambient Conditions

Angew. Chem. Int. Ed. 2016, 55, 13072–13075. DOI: 10.1002/anie.201606707.

[11] Jilai Li, Shaodong Zhou, Jun Zhang, Maria Schlangen, Dandamudi Usharani, Sason Shaik, Helmut Schwarz*

Mechanistic Variants in Gas-phase Metal-oxide Mediated Activation of Methane at Ambient Conditions

J. Am. Chem. Soc. 2016, 138, 11368–11377. DOI: 10.1021/jacs.1026b07246

Spotlighted, DOI: 10.1021/jacs.1026b09412

[13] Jilai Li, Shaodong Zhou, Jun Zhang, Maria Schlangen, Thomas Weiske, Dandamudi Usharani, Sason Shaik*, Helmut Schwarz*

Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO₂]⁺ (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer versus Hydrogen-Atom Transfer

J. Am. Chem. Soc. 2016, 138, 7973–7981. DOI: 10.1021/jacs.6b03798

[14] Jilai Li, Shaodong Zhou, Xiao-Nan Wu, Shiya Tang, Maria Schlangen, Helmut Schwarz*

On the Mechanisms of Hydrogen-Atom Transfer from Water to the Heteronuclear Oxide Cluster [Ga₂Mg₂O₅]^•+: Remarkable Electronic Structure Effects

Angew. Chem. Int. Ed. 2015, 54, 11861–11864. DOI: 10.1002/anie.201505336

[15] Jilai Li, Xiao-Nan Wu, Shaodong Zhou, Shiya Tang, Maria Schlangen, Helmut Schwarz*

Distinct Mechanistic Differences in the Hydrogen-Atom Transfer from Methane and Water by the Heteronuclear Oxide Cluster [Ga₂MgO₄]^•+

Angew. Chem. Int. Ed. 2015, 54, 12298–12302. DOI: 10.1002/anie.201584261

Highlighted as frontispiece article

[16] Jilai Li, Xiao-Nan Wu, Maria Schlangen, Shaodong Zhou, Patricio González-Navarrete, Shiya Tang, Helmut Schwarz*

On the Role of the Electronic Structure of the Heteronuclear Oxide Cluster [Ga₂Mg₂O₅]^•+ in the Thermal Activation of Methane and Ethane: An Unusual Doping Effect

Angew. Chem. Int. Ed. 2015, 54, 5074-5078. DOI: 10.1002/anie.201412441Selected as VIP