党静霜

2026

Mechanistic Insights into Curvature and Coordination-Governed Site-Selectivity in the Multistep Diels–Alder Functionalization and Polymerization of Borospherene B40

The Journal of Physical Chemistry A

DOI

2026

Constrained Geometry Catalysts in Ethylene Polymerization: From Mechanistic Understanding to High-Throughput Virtual Screening

Organometallics

DOI

2026

Unraveling Facet and Vacancy Effects in Nanodiamond-Supported Pd Single-Atom Catalysts for Acetylene Semihydrogenation

The Journal of Physical Chemistry C

DOI

2026

Facet-Dependent Zippering Mechanisms in Nanodiamond Coalescence Revealed by Machine-Learning Molecular Dynamics

The Journal of Physical Chemistry C

DOI

2026

From Migration–Healing Reconstruction to Chemical Segregation: Atomistic Origins of High-Temperature Evolution in Cubic Boron Nitride Nanoparticles Revealed by Machine Learning Potential Simulations

Inorganic Chemistry

DOI

2026

Confined Mn Single‐Atom Anchoring on Fullerene Monolayers With Enhanced Electron‐Buffering for Selective CO Electroreduction

ChemCatChem

DOI

2026

Nanographenic bowls based on contorted hexabenzocoronene: Synthesis, structure, and supramolecular assembly with fullerene C 60

Science Advances

DOI

2025

Machine learning potential-accelerated multiscale dynamical simulations of nanodiamond structural reconstruction

The Journal of Chemical Physics

DOI

2025

Cross‐Scale Synergy in MOF‐Derived Catalysts: Bonded Fe–Co Atom Pairs with Oxygen Ligands Unlocking Enhanced Oxygen Reduction via d‐Orbital Modulation

Small

DOI

2025

Hierarchically porous two-dimensional Fe/N-codoped carbon nanoleaves for enhanced mass transfer and electrocatalytic oxygen reduction reaction

Energy Materials

DOI

2025

Machine Learning Interatomic Potential‐Enabled Discovery of Chlorofullerenes

Chemistry - A European Journal

DOI

2025

Orderly Stacked “Tile” Architecture with Single‐Atom Iron Boosts Oxygen Reduction in Liquid and Solid‐State Zn–Air Batteries

Advanced Functional Materials

DOI

2025

A multiscale molecular structural neural network for molecular property prediction

Molecular Diversity

DOI

2024

Mechanistic insights into the adjustable electronic buffering effect of C60 under electric fields for single-atom Cu catalysis in CO electroreduction

Computational and Theoretical Chemistry

DOI

2024

Hydrogenation‐Driven Metal Dispersion and Catalytic Enhancement of Borophane‐Supported Single‐Atom Catalysts for Electrochemical Nitrogen Reduction

ChemCatChem

DOI

2024

Mechanistic studies on defective hBN-supported metal-nonmetal synergistic catalysis for urea electrosynthesis

Applied Surface Science

DOI

2024

Spinel‐Type Metal Oxides with Tailored Amorphous/Crystalline Heterointerfaces for Enhanced Electrocatalytic Water Splitting

Advanced Functional Materials

DOI

2024

Confinement effects boosted oxygen reduction reactions inside FeN4-decorated carbon nanotubes

Chem Catalysis

DOI

2024

Efficient Silver(I)‐Containing I–Motif DNA Hybrid Catalyst for Enantioselective Diels–Alder Reactions

Angewandte Chemie

DOI

2024

Mechanistic Studies of Stimulus–Response Integrated Catalysis of Single-Atom Alloys under Electric Fields for Electrochemical Nitrogen Reduction

The Journal of Physical Chemistry Letters

DOI

2024

Conformational Preference of Lithium Polysulfide Clusters Li 2 S x ( x = 4–8) in Lithium–Sulfur Batteries

Inorganic Chemistry

DOI

2024

Theoretical study on the utilization of N, O-functionalized graphene quantum dots in Li-S batteries

Materials Today Communications

DOI

2024

The meso -substituent electronic effect of Fe porphyrins on the electrocatalytic CO 2 reduction reaction

Chemical Communications

DOI

2024

Confinement effects on the structure and reactivity of encapsulated buckybowls in cycloparaphenylene

Chemical Communications

DOI

2023

Facet engineering of a two-dimensional metal-organic framework with uniquely oriented layered-structure for electrocatalytic oxygen reduction reaction

Journal of Colloid and Interface Science

DOI

2023

Construction of Naphthalene Diimide Derived Nanostructured Cathodes through Self-Assembly for High-Performance Sodium–Organic Batteries

ACS Nano

DOI

2023

Insights into the Diels–Alder Reaction of [M3N@Ih-C80]0/1+ (M = Sc or Y): Effects of Oxidation on the Reactivity and Regioselectivity

Organometallics

DOI

2023

Helical Anatase Titanium Nanotubes through a Protected Crystallization Strategy for Enhanced Photocatalytic Performance

Chemistry - A European Journal

DOI

2023

Bowl-shaped carbon skeletons under tensile stress: quantum mechanochemistry of corannulene

New Journal of Chemistry

DOI

2022

The strength and selectivity of perfluorinated nano‐hoops and buckybowls for anion binding and the nature of anion‐π interactions

Journal of Computational Chemistry

DOI

2022

Defective hBN-Supported Fe2N Single Cluster Catalyst for Active and Selective Electro-Reduction of Multiple CO to Propane: Theoretical Elucidation of Metal–Nonmetal Synergic Effects

ACS Applied Materials & Interfaces

DOI

2022

Nitrogen Electroreduction on Borophene‐Supported Atomic and Diatomic Transition Metals: Stability, Activity and Selectivity Improvements via Defect‐Engineering

ChemSusChem

DOI

2022

Advanced Materials for Electrochemical Energy Conversion and Storage

Coatings

DOI

2022

Charge Transfer of Interfacial Catalysts for Hydrogen Energy

ACS Materials Letters

DOI

2022

Fe Single‐atom Sites in Two‐Dimensional Nitrogen‐doped Porous Carbon for Electrocatalytic Oxygen Reduction

ChemCatChem

DOI

2022

Author Correction: A Cu(II)–ATP complex efficiently catalyses enantioselective Diels–Alder reactions

Nature Communications

DOI

2022

A heteroepitaxially grown two-dimensional metal–organic framework and its derivative for the electrocatalytic oxygen reduction reaction

Journal of Materials Chemistry A

DOI

2021

Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths

Chemistry - A European Journal

DOI

2021

Trapped copper in [6]cycloparaphenylene: a fully-exposed Cu 7 single cluster for highly active and selective CO electro-reduction

Journal of Materials Chemistry A

DOI

2020

Anchored atomic tungsten on a B 40 cage: a highly active and selective single-atom catalyst for nitrogen reduction

Physical Chemistry Chemical Physics

DOI

2020

B36 nanoflake supported nickel as an efficient single-atom catalyst for oxygen reduction reaction: A first-principles study

Molecular Catalysis

DOI

2020

A Cu(II)–ATP complex efficiently catalyses enantioselective Diels–Alder reactions

Nature Communications

DOI

2020

Interface Catalysts of Ni/Co2N for Hydrogen Electrochemistry

ACS Applied Materials & Interfaces

DOI

2020

Strategically Formulating Aggregation‐Induced Emission‐Active Phosphorescent Emitters by Restricting the Coordination Skeletal Deformation of Pt(II) Complexes Containing Two Independent Monodentate Ligands

Advanced Optical Materials

DOI

2020

Defective h-BN sheet embedded atomic metals as highly active and selective electrocatalysts for NH 3 fabrication via NO reduction

Physical Chemistry Chemical Physics

DOI

2020

Directional Diels–Alder cycloadditions of isoelectronic graphene and hexagonal boron nitride in oriented external electric fields: reaction axis rule vs. polarization axis rule

Nanoscale

DOI

2019

Deciphering the Mechanism of Aggregation-Induced Emission of a Quinazolinone Derivative Displaying Excited-State Intramolecular Proton-Transfer Properties: A QM, QM/MM, and MD Study

Journal of Chemical Theory and Computation

DOI

2019

Highly Efficient Cyclic Dinucleotide Based Artificial Metalloribozymes for Enantioselective Friedel–Crafts Reactions in Water

Angewandte Chemie

DOI

2019

Dinuclear Ir(III) complex based on different flanking and bridging cyclometalated ligands: An impressive molecular framework for developing high performance phosphorescent emitters

Chemical Engineering Journal

DOI

2019

A mechanistic study of B 36 -supported atomic Au promoted CO 2 electroreduction to formic acid

Journal of Materials Chemistry A

DOI

2019

Towards high performance solution-processed orange organic light-emitting devices: precisely-adjusting properties of Ir( iii ) complexes by reasonably engineering the asymmetric configuration with second functionalized cyclometalating ligands

Journal of Materials Chemistry C

DOI

2018

High performance solution-processed organic yellow light-emitting devices and fluoride ion sensors based on a versatile phosphorescent Ir( iii ) complex

Materials Chemistry Frontiers

DOI

2018

First-Principles Determination of Active Sites of Ni Metal-Based Electrocatalysts for Hydrogen Evolution Reaction

ACS Applied Materials & Interfaces

DOI

2018

Hollow Bimetallic Zinc Cobalt Phosphosulfides for Efficient Overall Water Splitting

Chemistry - A European Journal

DOI

Bioinspired OH* channeling via multi-site interfacial synergy boosts hydrogen spillover kinetics for high-performance alkaline hydrogen evolution

Applied Catalysis B: Environment and Energy

DOI

2019

新型人工核酸金属酶的构建及其手性催化功能研究

《中国化学会第十九届全国催化学术会议摘要集》

DOI