List of works - Jilai Li

"Stripping" the carbon atom of methyl halide by a cationic holmium complex: a gas-phase study.

scientific article published on 25 August 2015

A Barrier-Free Atomic Radical-Molecule Reaction: F + Propene

scientific article published on 01 November 2006

A Reaction-Induced Localization of Spin Density Enables Thermal C-H Bond Activation of Methane by Pristine FeC4

scientific article published on 13 August 2019

A Theoretical Study on Methane C-H Bond Activation by Bare [FeO]+/0/.

scientific article published on 24 March 2017

A quantum-mechanical study of the reaction mechanism of sulfite oxidase

scientific article published on 24 June 2014

Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO](+/0/-) (M=Sc-Zn).

scientific article published on 13 April 2015

Artificial Cytochrome c Mimics: Graphene Oxide-Fe(III) Complex-Coated Molecularly Imprinted Colloidosomes for Selective Photoreduction of Highly Toxic Pollutants

scientific article published on 21 January 2020

Benchmark study on methanol C-H and O-H bond activation by bare [Fe(IV)O](2+)

scientific article published on 11 August 2014

Bond Activation by Metal-Carbene Complexes in the Gas Phase.

scientific article published on 12 February 2016

Breaking and Making of Carbon-Carbon Bonds by Lanthanides and Third-Row Transition Metals.

scientific article published on 27 January 2016

Carbon-Atom Extrusion from Halobenzenes and Its Coupling with a Methylene Ligand to Form Acetylene.

scientific article published on 3 June 2015

Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods

scientific article published on 17 June 2015

Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations

scientific article published on 05 November 2014

Composition- and size-controlled cyclic self-assembly by solvent- and C60-responsive self-sorting

scientific article

Conformational transition pathway in the allosteric process of calcium-induced recoverin: molecular dynamics simulations.

scientific article

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

scientific article

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

scientific article published on 26 February 2019

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

scientific article published on 26 February 2020

Differences and Commonalities in the Gas-Phase Reactions of Closed-Shell Metal Dioxide Clusters [MO2 ](+) (M=V, Nb, and Ta) with Methane.

scientific article

Direct ab initio dynamics study of radical C4H (X̃2Σ+) + CH4 reaction

scientific article published on 28 March 2011

Distinct mechanistic differences in the hydrogen-atom transfer from methane and water by the heteronuclear oxide cluster [Ga2 MgO4](.).

scientific article published on 01 July 2015

Efficient Room-Temperature Activation of Methane by TaN(+) under C-N Coupling.

scientific article published on 11 August 2016

Efficient Room-Temperature, Au(+)-Mediated Coupling of a Carbene Ligand with Methane To Generate C2Hx (x = 4, 6).

scientific article published on 18 November 2015

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

scientific article published on 7 November 2017

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 and Hydrogen-Atom Transfer.

scientific article published on 30 May 2016

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

scientific article

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

scientific article published on 20 September 2016

Highly regioselective hydride transfer, oxidative dehydrogenation, and hydrogen-atom abstraction in the thermal gas-phase chemistry of [Zn(OH)](+)/C3H8

scientific article published on 01 December 2014

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

scientific article published on 19 December 2018

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

scientific article published on 6 February 2013

Large equatorial ligand effects on C-H bond activation by nonheme iron(IV)-oxo complexes

scientific article published on 04 February 2014

Ligand-Controlled CO2 Activation Mediated by Cationic Titanium Hydride Complexes, [LTiH](+) (L=Cp2 , O)

scientific article published on 04 May 2015

Mechanism insights of ethane C-H bond activations by bare [Fe(III)═O]+: explicit electronic structure analysis

scientific article published on 30 January 2012

Mechanism of benzene hydroxylation by high-valent bare Fe(IV)=O2+: explicit electronic structure analysis

scientific article published on 09 November 2011

Mechanistic Aspects of the Holmium-Mediated, Reciprocal Hydrogen/Sulfur Exchange in the Gas Phase: C6 H5 CH3 +CH2 S→C6 H5 CHS+CH4.

scientific article published on 20 January 2016

Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions.

scientific article published on 12 August 2016

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

scientific article published on 17 March 2020

On the Mechanisms of Hydrogen-Atom Transfer from Water to the Heteronuclear Oxide Cluster [Ga2 Mg2 O5 ](.+) : Remarkable Electronic Structure Effects.

scientific article published on 14 August 2015

On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x ]+ /CH4 (x=0-3) Couples.

scientific article

On the Origin of the Remarkably Variable Reactivities of [AlCeOx ]+ (x=2-4) towards Methane as a Function of Oxygen Content.

scientific article published on 2 December 2016

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.

scientific article published on 27 February 2015

Oriented external electric fields as mimics for probing the role of metal ions and ligands in the thermal gas-phase activation of methane

scientific article published on 10 September 2018

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

scientific article published on 17 June 2019

Relay stations for electron hole migration in peptides: possibility for formation of three-electron bonds along peptide chains

scientific article published on 16 October 2008

Sequential Gas-Phase Activation of Carbon Dioxide and Methane by [Re(CO)2]+: The Sequence of Events Matters!

scientific article published on 12 April 2017

Spin-Selective Thermal Activation of Methane by Closed-Shell [TaO3 ](.).

scientific article published on 9 May 2016

Striking Doping Effects on Thermal Methane Activation Mediated by the Heteronuclear Metal Oxides [XAlO4 ].+ (X=V, Nb, and Ta).

scientific article published on 24 November 2016

Ta-mediated ammonia synthesis from N and H at ambient temperature

article published in the Proceedings of the National Academy of Sciences of the United States of America

The Origin of the Efficient, Thermal Chemisorption of Methane by the Heteronuclear Metal-Oxide Cluster [Al2 TaO5 ]().

scientific article published on 24 October 2016

The Unique Gas-Phase Chemistry of the [AuO](+) /CH4 Couple: Selective Oxygen-Atom Transfer to, Rather than Hydrogen-Atom Abstraction from, Methane.

scientific article published on 8 July 2016

The effects of biological environments on the electron-relay functionality of tryptophan residues in proteins

scientific article published on 12 December 2011

Thermal Activation of Methane by [HfO](.+) and [XHfO](+) (X=F, Cl, Br, I) and the Origin of a Remarkable Ligand Effect.

scientific article published on 18 April 2016

Thermal Dehydrogenation of Methane by [ReN]().

scientific article published on 11 October 2016

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

scientific article published on 02 July 2018

List of works by Jilai Li

"Stripping" the carbon atom of methyl halide by a cationic holmium complex: a gas-phase study.

A Barrier-Free Atomic Radical-Molecule Reaction: F + Propene

A Reaction-Induced Localization of Spin Density Enables Thermal C-H Bond Activation of Methane by Pristine FeC4

A Theoretical Study on Methane C-H Bond Activation by Bare [FeO]+/0/.

A quantum-mechanical study of the reaction mechanism of sulfite oxidase

Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO](+/0/-) (M=Sc-Zn).

Artificial Cytochrome c Mimics: Graphene Oxide-Fe(III) Complex-Coated Molecularly Imprinted Colloidosomes for Selective Photoreduction of Highly Toxic Pollutants

Benchmark study on methanol C-H and O-H bond activation by bare [Fe(IV)O](2+)

Bond Activation by Metal-Carbene Complexes in the Gas Phase.

Breaking and Making of Carbon-Carbon Bonds by Lanthanides and Third-Row Transition Metals.

Carbon-Atom Extrusion from Halobenzenes and Its Coupling with a Methylene Ligand to Form Acetylene.

Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods

Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations

Composition- and size-controlled cyclic self-assembly by solvent- and C60-responsive self-sorting

Conformational transition pathway in the allosteric process of calcium-induced recoverin: molecular dynamics simulations.

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

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

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

Differences and Commonalities in the Gas-Phase Reactions of Closed-Shell Metal Dioxide Clusters [MO2 ](+) (M=V, Nb, and Ta) with Methane.

Direct ab initio dynamics study of radical C4H (X̃2Σ+) + CH4 reaction

Distinct mechanistic differences in the hydrogen-atom transfer from methane and water by the heteronuclear oxide cluster [Ga2 MgO4](.).

Efficient Room-Temperature Activation of Methane by TaN(+) under C-N Coupling.

Efficient Room-Temperature, Au(+)-Mediated Coupling of a Carbene Ligand with Methane To Generate C2Hx (x = 4, 6).

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

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 and Hydrogen-Atom Transfer.

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

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

Highly regioselective hydride transfer, oxidative dehydrogenation, and hydrogen-atom abstraction in the thermal gas-phase chemistry of [Zn(OH)](+)/C3H8

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

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

Large equatorial ligand effects on C-H bond activation by nonheme iron(IV)-oxo complexes

Ligand-Controlled CO2 Activation Mediated by Cationic Titanium Hydride Complexes, [LTiH](+) (L=Cp2 , O)

Mechanism insights of ethane C-H bond activations by bare [Fe(III)═O]+: explicit electronic structure analysis

Mechanism of benzene hydroxylation by high-valent bare Fe(IV)=O2+: explicit electronic structure analysis

Mechanistic Aspects of the Holmium-Mediated, Reciprocal Hydrogen/Sulfur Exchange in the Gas Phase: C6 H5 CH3 +CH2 S→C6 H5 CHS+CH4.

Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions.

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

On the Mechanisms of Hydrogen-Atom Transfer from Water to the Heteronuclear Oxide Cluster [Ga2 Mg2 O5 ](.+) : Remarkable Electronic Structure Effects.

On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x ]+ /CH4 (x=0-3) Couples.

On the Origin of the Remarkably Variable Reactivities of [AlCeOx ]+ (x=2-4) towards Methane as a Function of Oxygen Content.

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.

Oriented external electric fields as mimics for probing the role of metal ions and ligands in the thermal gas-phase activation of methane

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

Relay stations for electron hole migration in peptides: possibility for formation of three-electron bonds along peptide chains

Sequential Gas-Phase Activation of Carbon Dioxide and Methane by [Re(CO)2]+: The Sequence of Events Matters!

Spin-Selective Thermal Activation of Methane by Closed-Shell [TaO3 ](.).

Striking Doping Effects on Thermal Methane Activation Mediated by the Heteronuclear Metal Oxides [XAlO4 ].+ (X=V, Nb, and Ta).

Ta-mediated ammonia synthesis from N and H at ambient temperature

The Origin of the Efficient, Thermal Chemisorption of Methane by the Heteronuclear Metal-Oxide Cluster [Al2 TaO5 ]().

The Unique Gas-Phase Chemistry of the [AuO](+) /CH4 Couple: Selective Oxygen-Atom Transfer to, Rather than Hydrogen-Atom Abstraction from, Methane.

The effects of biological environments on the electron-relay functionality of tryptophan residues in proteins

Thermal Activation of Methane by [HfO](.+) and [XHfO](+) (X=F, Cl, Br, I) and the Origin of a Remarkable Ligand Effect.

Thermal Dehydrogenation of Methane by [ReN]().

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