List of works - Jun Li

A Ligand-Protected Golden Fullerene: The Dipyridylamido Au32 8+ Nanocluster

scientific article published on 14 March 2019

A Supramolecular Radical Dimer: High-Efficiency NIR-II Photothermal Conversion and Therapy

scientific article published on 13 September 2019

Atomic Energies from a Convolutional Neural Network

scientific article published on 13 June 2018

Atomically-precise dopant-controlled single cluster catalysis for electrochemical nitrogen reduction

scientific article published on 01 September 2020

Bond-bending isomerism of Au2I3–: competition between covalent bonding and aurophilicity† †Electronic supplementary information (ESI) available: Supplementary figures and tables. See DOI: 10.1039/c5sc03568f.

scientific article

Bonding trends across the series of tricarbonato-actinyl anions [(AnO2)(CO3)3]4- (An = U-Cm): the plutonium turn.

scientific article published on 3 February 2017

Breaking Long-Range Order in Iridium Oxide by Alkali Ion for Efficient Water Oxidation

scientific article published on 06 February 2019

CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters

scientific article published on 01 July 2019

Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy

scientific article published on 11 February 2020

Coordination engineering of iridium nanocluster bifunctional electrocatalyst for highly efficient and pH-universal overall water splitting

scientific article published on 25 August 2020

Correction to Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments

scientific article published on 15 June 2020

Correction: Unravelling a general mechanism of converting ionic B/N complexes into neutral B/N analogues of alkanes: Hδ+Hδ- dihydrogen bonding assisted dehydrogenation

scientific article published on 01 October 2019

Crown ether complexes of actinyls: a computational assessment of AnO2(15-crown-5)2+ (An = U, Np, Pu, Am, Cm).

scientific article

Design of Single-Atom Co-N5 Catalytic Site: A Robust Electrocatalyst for CO2 Reduction with Nearly 100% CO Selectivity and Remarkable Stability.

scientific article published on 8 March 2018

Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements

scientific article

Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles.

scientific article

Efficient Nitrogen Fixation via a Redox-Flexible Single-Fe-Site With Reverse-Dative Fe→B σ Bonding.

scientific article published on 12 April 2018

Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure.

scientific article published on 11 October 2016

Excited-state chemistry: photocatalytic methanol oxidation by uranyl@zeolite through oxygen-centered radicals

scientific article published on 20 April 2020

Experimental and theoretical identification of the Fe(vii) oxidation state in FeO4().

scientific article

Formation and Characterization of a BeOBeC Multiple Radical Featuring a Quartet Carbyne Moiety

scientific article published on 03 February 2020

Gas-assisted transformation of gold from fcc to the metastable 4H phase

scientific article published on 28 January 2020

Giant Emission Enhancement of Solid-State Gold Nanoclusters by Surface Engineering

scientific article published on 30 January 2020

Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism.

scientific article published on 23 April 2018

High-Performance Rh2P Electrocatalyst for Efficient Water Splitting.

scientific article published on 26 March 2017

Impact of a Single Hydrogen Substitution by Fluorine on the Molecular Interaction and Miscibility between Sorafenib and Polymers

scientific article published on 13 December 2018

Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser

scientific article published on 21 January 2020

Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube

scientific article published on 28 October 2020

Introduction: Heterogeneous Single-Atom Catalysis

scientific article published on 01 November 2020

Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host-guest strategy

scientific article published on 15 June 2020

Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes

scientific article published on 14 May 2017

La3B14-: an inverse triple-decker lanthanide boron cluster

scientific article published on 19 June 2019

Lanthanides with Unusually Low Oxidation States in the PrB3- and PrB4- Boride Clusters

scientific article published on 13 December 2018

Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments

scientific article published on 17 October 2019

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

scientific article published on 25 May 2021

Observation of an all-boron fullerene

scientific article published on 13 July 2014

On the Upper Limits of Oxidation States in Chemistry

scientific article published on 4 January 2018

Pentavalent lanthanide nitride-oxides: NPrO and NPrO- complexes with N≡Pr triple bonds

scientific article

Periodic Trends in Actinyl Thio-Crown Ether Complexes.

scientific article published on 19 February 2018

Planar B41- and B42- clusters with double-hexagonal vacancies

scientific article published on 29 November 2019

Polarizable force field parameterization and theoretical simulations of ThCl -LiCl molten salts

scientific article published on 23 October 2018

PrB7- : A Praseodymium-Doped Boron Cluster with a PrII Center Coordinated by a Doubly Aromatic Planar η7 -B73- Ligand.

scientific article published on 8 May 2017

Preparation and Characterization of Uranium-Iron Triple-Bonded UFe(CO)3- and OUFe(CO)3- Complexes

scientific article

Probing ligand-induced cooperative orbital redistribution that dominates nanoscale molecule-surface interactions with one-unit-thin TiO2 nanosheets

scientific article published on 13 November 2018

Quantifying the Bonding Strength of Gold-Chalcogen Bonds in Block Copolymer Systems

scientific article published on 19 March 2019

Relativity-Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg)

scientific article published on 24 April 2018

Remarkable active-site dependent H2O promoting effect in CO oxidation

scientific article published on 23 August 2019

scientific article published on 17 June 2019

Rh single atoms on TiO2 dynamically respond to reaction conditions by adapting their site

scientific article published on 03 October 2019

Selective photoelectrochemical oxidation of glycerol to high value-added dihydroxyacetone

scientific article published on 16 April 2019

Spherical trihedral metallo-borospherenes

scientific article published on 02 June 2020

Structural Rearrangement of Au-Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study

scientific article published on 25 January 2017

Surface Single-Cluster Catalyst for N2-to-NH3 Thermal Conversion.

scientific article

TGMin: An efficient global minimum searching program for free and surface-supported clusters

scientific article published on 14 December 2018

The Planar CoB18 (-) Cluster as a Motif for Metallo-Borophenes.

scientific article published on 20 April 2016

The df-d Dative Bonding in a Uranium-Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation

scientific article published on 22 May 2019

Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance

scientific article published on 28 October 2020

Three-dimensional open nano-netcage electrocatalysts for efficient pH-universal overall water splitting

scientific article published on 25 October 2019

Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria

scientific article published on 13 April 2017

Tuning radical interactions in trisradical tricationic complexes by varying host-cavity sizes

scientific article published on 01 November 2019

Ultrahigh-Loading of Ir Single Atoms on NiO Matrix to Dramatically Enhance Oxygen Evolution Reaction

scientific article published on 25 March 2020

Unravelling a general mechanism of converting ionic B/N complexes into neutral B/N analogues of alkanes: Hδ+Hδ- dihydrogen bonding assisted dehydrogenation

scientific article published on 01 October 2019

Uranyl/12-crown-4 Ether Complexes and Derivatives: Structural Characterization and Isomeric Differentiation.

scientific article published on 20 March 2018

[La(η -B )La] ( = 7-9): a new class of inverse sandwich complexes

scientific article published on 14 January 2019

List of works by Jun Li

A Ligand-Protected Golden Fullerene: The Dipyridylamido Au32 8+ Nanocluster

A Supramolecular Radical Dimer: High-Efficiency NIR-II Photothermal Conversion and Therapy

Atomic Energies from a Convolutional Neural Network

Atomically-precise dopant-controlled single cluster catalysis for electrochemical nitrogen reduction

Bond-bending isomerism of Au2I3–: competition between covalent bonding and aurophilicity† †Electronic supplementary information (ESI) available: Supplementary figures and tables. See DOI: 10.1039/c5sc03568f.

Bonding trends across the series of tricarbonato-actinyl anions [(AnO2)(CO3)3]4- (An = U-Cm): the plutonium turn.

Breaking Long-Range Order in Iridium Oxide by Alkali Ion for Efficient Water Oxidation

CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters

Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy

Coordination engineering of iridium nanocluster bifunctional electrocatalyst for highly efficient and pH-universal overall water splitting

Correction to Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments

Correction: Unravelling a general mechanism of converting ionic B/N complexes into neutral B/N analogues of alkanes: Hδ+Hδ- dihydrogen bonding assisted dehydrogenation

Crown ether complexes of actinyls: a computational assessment of AnO2(15-crown-5)2+ (An = U, Np, Pu, Am, Cm).

Design of Single-Atom Co-N5 Catalytic Site: A Robust Electrocatalyst for CO2 Reduction with Nearly 100% CO Selectivity and Remarkable Stability.

Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements

Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles.

Efficient Nitrogen Fixation via a Redox-Flexible Single-Fe-Site With Reverse-Dative Fe→B σ Bonding.

Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure.

Excited-state chemistry: photocatalytic methanol oxidation by uranyl@zeolite through oxygen-centered radicals

Experimental and theoretical identification of the Fe(vii) oxidation state in FeO4().

Formation and Characterization of a BeOBeC Multiple Radical Featuring a Quartet Carbyne Moiety

Gas-assisted transformation of gold from fcc to the metastable 4H phase

Giant Emission Enhancement of Solid-State Gold Nanoclusters by Surface Engineering

Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism.

High-Performance Rh2P Electrocatalyst for Efficient Water Splitting.

Impact of a Single Hydrogen Substitution by Fluorine on the Molecular Interaction and Miscibility between Sorafenib and Polymers

Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser

Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube

Introduction: Heterogeneous Single-Atom Catalysis

Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host-guest strategy

Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes

La3B14-: an inverse triple-decker lanthanide boron cluster

Lanthanides with Unusually Low Oxidation States in the PrB3- and PrB4- Boride Clusters

Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

Observation of an all-boron fullerene

On the Upper Limits of Oxidation States in Chemistry

Pentavalent lanthanide nitride-oxides: NPrO and NPrO- complexes with N≡Pr triple bonds

Periodic Trends in Actinyl Thio-Crown Ether Complexes.

Planar B41- and B42- clusters with double-hexagonal vacancies

Polarizable force field parameterization and theoretical simulations of ThCl -LiCl molten salts

PrB7- : A Praseodymium-Doped Boron Cluster with a PrII Center Coordinated by a Doubly Aromatic Planar η7 -B73- Ligand.

Preparation and Characterization of Uranium-Iron Triple-Bonded UFe(CO)3- and OUFe(CO)3- Complexes

Probing ligand-induced cooperative orbital redistribution that dominates nanoscale molecule-surface interactions with one-unit-thin TiO2 nanosheets

Quantifying the Bonding Strength of Gold-Chalcogen Bonds in Block Copolymer Systems

Relativity-Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg)

Remarkable active-site dependent H2O promoting effect in CO oxidation

Re©B8- and Re©B9-: New Members of the Transition-Metal-Centered Borometallic Molecular Wheel Family

Rh single atoms on TiO2 dynamically respond to reaction conditions by adapting their site

Selective photoelectrochemical oxidation of glycerol to high value-added dihydroxyacetone

Spherical trihedral metallo-borospherenes

Structural Rearrangement of Au-Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study

Surface Single-Cluster Catalyst for N2-to-NH3 Thermal Conversion.

TGMin: An efficient global minimum searching program for free and surface-supported clusters

The Planar CoB18 (-) Cluster as a Motif for Metallo-Borophenes.

The df-d Dative Bonding in a Uranium-Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation

Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance

Three-dimensional open nano-netcage electrocatalysts for efficient pH-universal overall water splitting

Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria

Tuning radical interactions in trisradical tricationic complexes by varying host-cavity sizes

Ultrahigh-Loading of Ir Single Atoms on NiO Matrix to Dramatically Enhance Oxygen Evolution Reaction

Unravelling a general mechanism of converting ionic B/N complexes into neutral B/N analogues of alkanes: Hδ+Hδ- dihydrogen bonding assisted dehydrogenation

Uranyl/12-crown-4 Ether Complexes and Derivatives: Structural Characterization and Isomeric Differentiation.

[La(η -B )La] ( = 7-9): a new class of inverse sandwich complexes