李敏杰

2026

Discriminating complex environmental parameters via structural fluctuations and circular dichroism responses of single-layer Au(I)-thiolate co-assemblies.

Chemical Communications

DOI

2025

Self-assembly processes of 2D Au(I)-S(CH2)2COOH lamellae.

Nanoscale

DOI

2025

Creating Gallium-based alloys with the lowest melting point via reverse design approach

Acta Materialia

DOI

2025

High-Performance Polyimide Design: Machine Learning–Accelerated Multiobjective Optimization

ACS Applied Materials & Interfaces

DOI

2024

The mastery of details in the workflow of materials machine learning

npj Computational Materials

DOI

2024

Thermal stability prediction of copolymerized polyimides via an interpretable transfer learning model

Journal of Materials Informatics

DOI

2024

Inverse design of Bulk metallic glasses with reduced glass transform temperatures via Target-Optimal inverse projection

Computational Materials Science

DOI

2024

Accelerated discovery of Magnesium-based amorphous alloys through a property-driven active learning strategy

Journal of Materials Research and Technology

DOI

2024

Inverse Design of Low-Resistivity Ternary Gold Alloys via Interpretable Machine Learning and Proactive Search Progress

Materials

DOI

2023

高效降解环境新污染物四环素的复合光催化剂：从材料设计到降解机制

《环境化学》

2023

Highly Stable Triangular Single-Layer 2D Assemblies: Synthesis and Their Stimuli-Responsive Elastic and Anisotropic Curling.

Angewandte Chemie

DOI

2023

Discovery Precision: An effective metric for evaluating performance of machine learning model for explorative materials discovery

Computational Materials Science

DOI

2023

OCPMDM 2.0: An intelligent solution for materials data mining

Chemometrics and Intelligent Laboratory Systems

DOI

2023

Accelerating the discovery of N-annulated perylene organic sensitizers via an interpretable machine learning model

Journal of Molecular Structure

DOI

2023

Accelerated Design for High-Entropy Alloys Based on Machine Learning and Multiobjective Optimization

Journal of Chemical Information and Modeling

DOI

2023

Machine Learning Combined with Weighted Voting Regression and Proactive Searching Progress to Discover ABO3-δ Perovskites with High Oxide Ionic Conductivity

The Journal of Physical Chemistry C

DOI

2023

MIC-SHAP: An ensemble feature selection method for materials machine learning

Materials Today Communications

DOI

2023

Application of Online Computational Platform of Materials Data Mining (OCPMDM) in Search for ABO3 Perovskites with Multi-Properties

Science of Advanced Materials

DOI

2023

Feature Selection in Machine Learning for Perovskite Materials Design and Discovery

Materials

DOI

2023

Machine learning assisted classification of post-treatment amines for increasing the stability of organic-inorganic hybrid perovskites

Materials Today Communications

DOI

2023

Small data machine learning in materials science

npj Computational Materials

DOI

2022

Three-ligand Co-assembled 2D Au(I)-Thiolate Nanosheets.

Chemistry

DOI

2022

Predicting the maximum absorption wavelength of azo dyes using an interpretable machine learning strategy

Dyes and Pigments

DOI

2022

Rational design of ZL003-based organic dyes for highly efficient dye-sensitized solar cells: Influence of alkynyl group and π-spacers on photovoltaic performance

Journal of Molecular Structure

DOI

2022

Material machine learning for alloys: Applications, challenges and perspectives

Journal of Alloys and Compounds

DOI

2022

Inverse Design of Hybrid Organic–Inorganic Perovskites with Suitable Bandgaps via Proactive Searching Progress

ACS Omega

DOI

2022

Predicting Experimental Formability of Hybrid Organic–Inorganic Perovskites via Imbalanced Learning

The Journal of Physical Chemistry Letters

DOI

2022

Accelerating the discovery of high-performance donor/acceptor pairs in photovoltaic materials via machine learning and density functional theory

Materials & Design

DOI

2022

New Opportunity: Machine Learning for Polymer Materials Design and Discovery

Advanced Theory and Simulations

DOI

2022

Recent progress in the data-driven discovery of novel photovoltaic materials

Journal of Materials Informatics

DOI

2022

Theoretical exploration of diverse electron-deficient core and terminal groups in A–DA′D–A type non-fullerene acceptors for organic solar cells

New Journal of Chemistry

DOI

2021

应用于染料敏化太阳能电池的基于染料R6的含有不同吸电子基团的有机染料的理论研究（英文）

《物理化学学报》

2021

A Strategy of Stabilization via Active Energy-Exchange for Bistable Electrochromic Displays

CCS Chemistry

DOI

2021

A Study on Au(I)‐thiolate Nanosheets as Water‐dispersible UV Absorbents

DOI

2021

Wide-Range and Highly Sensitive Chiral Sensing by Discrete 2D Chirality Transfer on Confined Surfaces of Au(I)-Thiolate Nanosheets.

ACS Nano

DOI

2021

Multi‐Component Collaborative Step‐by‐Step Coloring Strategy to Achieve High‐Performance Light‐Responsive Color‐Switching

Advancement of science

DOI

2021

Printable Off–On Thermoswitchable Fluorescent Materials for Programmable Thermally Controlled Full‐Color Displays and Multiple Encryption

Advances in Materials

DOI

2021

Machine Learning Aided Design of Polymer with Targeted Band Gap Based on DFT Computation

The Journal of Physical Chemistry B

DOI

2021

A machine learning-based alloy design system to facilitate the rational design of high entropy alloys with enhanced hardness

Acta Materialia

DOI

2021

Multiobjective Stepwise Design Strategy-Assisted Design of High-Performance Perovskite Oxide Photocatalysts

The Journal of Physical Chemistry C

DOI

2021

Physics-Based Feature Makes Machine Learning Cognizing Crystal Properties Simple

The Journal of Physical Chemistry Letters

DOI

2021

A Property‐Driven Stepwise Design Strategy for Multiple Low‐Melting Alloys via Machine Learning

Advanced Engineering Materials

DOI

2021

Search for ABO3 Type Ferroelectric Perovskites with Targeted Multi-Properties by Machine Learning Strategies

Journal of Chemical Information and Modeling

DOI

2021

Predicting the Formability of Hybrid Organic–Inorganic Perovskites via an Interpretable Machine Learning Strategy

The Journal of Physical Chemistry Letters

DOI

2021

Studies on the regularity of perovskite formation via machine learning

Computational Materials Science

DOI

2021

Rapid discovery of narrow bandgap oxide double perovskites using machine learning

Computational Materials Science

DOI

2021

Machine Learning Model for High-Throughput Screening of Perovskite Manganites with the Highest Néel Temperature

Journal of Superconductivity and Novel Magnetism

DOI

2021

Machine learning aided design of perovskite oxide materials for photocatalytic water splitting

Journal of Energy Chemistry

DOI

2021

Machine learning for perovskite materials design and discovery

npj Computational Materials

DOI

2020

Unraveling Self-Carried Chemical Feedback on Assembly Processes and the Self-Termination of Growth in Au(I)–Thiolate Lamellae

DOI

2020

Accelerated discovery of boron-dipyrromethene sensitizer for solar cells by integrating data mining and first principle

Journal of Materiomics

DOI

2020

Accelerated discovery of high-efficient N-annulated perylene organic sensitizers for solar cells via machine learning and quantum chemistry

Materials Today Communications

DOI

2020

First-principles screening and design of C275-based organic dyes for highly efficient dye-sensitized solar cells

Solar Energy

DOI

2019

Bio-inspired ultra-high energy efficiency bistable electronic billboard and reader

Nature Communications

DOI

2019

Photoacid-Spiropyran Exhibits Different Mechanofluorochromism before and after Modification of Tetraphenylethene under Grinding and Hydrostatic Pressure

Journal of Physical Chemistry C

DOI

2019

Emissions and the application of a series of twisted fluorophores with intramolecular weak hydrogen bonds

RSC Advances

DOI

2019

Self-templated assembly of AuI/AgI-thiolate sheets with central holes.

Chemistry - An Asian Journal

DOI

2019

Spontaneous proton transfer in a series of amphoteric molecules under hydrostatic pressure.

Physical Chemistry, Chemical Physics - PCCP

DOI

2019

Reactions Coupled Self- and Co-Assembly: A Highly Dynamic Process and the Resultant Spatially Inhomogeneous Structure.

Chemistry - An Asian Journal

DOI

2019

Fingerprint identification of copper ions with absorption and emission dual-mode responses by N,S co-doped red carbon dots

New Journal of Chemistry

DOI

2019

A solid-state emissive and solvatofluorochromic fluorophore and its application in high-contrast, fast, and repeatable thermochromic blends

Dyes and pigments

DOI

2019

An AIE fluorescent switch with multi-stimuli responsive properties and applications for quantitatively detecting pH value, sulfite anion and hydrostatic pressure

Materials Chemistry Frontiers

DOI

2019

Simple and general platform for highly adjustable thermochromic fluorescent materials and multi-feasible applications

Materials Horizons

DOI

2019

Photo-/ baso- chromisms and the application of a dual-addressable molecular switch.

Chemistry - An Asian Journal

DOI

2019

Rational design of SM315-based porphyrin sensitizers for highly efficient dye-sensitized solar cells: A theoretical study

Journal of Molecular Structure

DOI

2019

Prediction of photoelectric properties, especially power conversion efficiency of cells, of IQ1 and derivative dyes in high-efficiency dye-sensitized solar cells

Solar Energy

DOI

2018

Solvent-induced stable pseudopolymorphism of Au(I)–thiolate lamellar assemblies: a model system for understanding the environment acclimation of biomacromolecules

DOI

2018

Pyrene spiropyran dyad: solvato-, acido- and mechanofluorochromic properties and its application in acid sensing and reversible fluorescent display

DOI

2018

Photoinduced Proton Transfer between Photoacid and pH‐Sensitive Dyes: Influence Factors and Application for Visible‐Light‐Responsive Rewritable Paper

DOI

2018

Inorganic Salt Incorporated Solvothermal Synthesis of Multicolor Carbon Dots, Emission Mechanism, and Antibacterial Study

ACS Applied Nano Materials

DOI

2018

Water assisted biomimetic synergistic process and its application in water-jet rewritable paper

Nature Communications

DOI

2018

Kinetic Study on the Self-Assembly of Au(I)-Thiolate Lamellar Sheets: Preassembled Precursor vs Molecular Precursor.

Journal of Physical Chemistry A

DOI

2018

Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

Non-invasive fluorescence switch in polymer films based on spiropyran-photoacid modified TPE

DOI

2018

Photostable and Low-Toxic Yellow-Green Carbon Dots for Highly Selective Detection of Explosive 2,4,6-Trinitrophenol Based on the Dual Electron Transfer Mechanism.

ACS Applied Materials and Interfaces

DOI

2018

Circularly Polarized Luminescent Carbon Dot Nanomaterials of Helical Superstructures for Circularly Polarized Light Detection

Advanced Optical Materials

DOI

2018

Oxazolidine Transient Bases as Molecular Platforms for Testing Dynamic CO2 Capture in Biochemical Systems

ACS Omega

DOI

2018

Theoretical study of high-efficiency organic dyes with the introduction of different auxiliary heterocyclic acceptors based on IQ1 toward dye-sensitized solar cells

Journal of Molecular Graphics and Modelling

DOI

2018

Theoretical screening and design of SM315-based porphyrin dyes for highly efficient dye-sensitized solar cells with near-IR light harvesting

Dyes and Pigments

DOI

2017

苯并噻二唑衍生物作为铆接基团提高染料敏化太阳能电池效率（英文）

《物理化学学报》

2017

Excitation-Dependent Photoluminescence from Single-Carbon Dots.

Small

DOI

2017

A strategy for designing single-molecule red-green-blue fluorescence switching based on a tunable through-bond energy transfer (TBET)

DOI

2017

CCDC 1480587: Experimental Crystal Structure Determination

DOI

2017

A transparent 3D electrode with a criss-crossed nanofiber network for solid electrochromic devices

DOI

2017

Reversible Bond/Cation-Coupled Electron Transfer on Phenylenediamine-Based Rhodamine B and Its Application on Electrochromism.

ACS Applied Materials and Interfaces

DOI

2017

Manipulation of Inorganic Atomic-Layer Networks by Solution-Phase Co-assembly.

Chemistry

DOI

2017

An RGB color-tunable turn-on electrofluorochromic device and its potential for information encryption.

Chemical Communications

DOI

2017

Full-colour carbon dots: integration of multiple emission centres into single particles.

Nanoscale

DOI

2017

Carbon Dots: Excitation‐Dependent Photoluminescence from Single‐Carbon Dots (Small 48/2017)

DOI

2017

Phthalimide and Naphthalimide end‐Capped Diketopyrrolopyrrole for Organic Photovoltaic Applications

Chinese Journal of Chemistry

DOI

2017

Vinazene end-capped acceptor-donor-acceptor type small molecule for solution-processed organic solar cells

Organic Electronics

DOI

2016

基于支持向量机的LaxM1-x-zRzMnyN1-yO3型钙钛矿居里温度的预测（英文）

《计算机与应用化学》

2016

A fluorescence molecular switch with high contrast multi-emissions and ON/OFF states

DOI

2016

高コントラスト3状態蛍光スイッチ:特性と応用【Powered by NICT】

2016

A High Contrast Tri-state Fluorescent Switch: Properties and Applications.

Chemistry - An Asian Journal

DOI

2016

Tunable RGB luminescence of a single molecule with high quantum yields through a rational design

DOI

2016

A methyl ketone bridged molecule as a multi-stimuli-responsive color switch for electrochromic devices

DOI

2016

Cover Picture: A High Contrast Tri-state Fluorescent Switch: Properties and Applications (Chem. Asian J. 22/2016)

DOI

2016

Manipulation of electron deficiency of δ-carboline derivatives as bipolar hosts for blue phosphorescent organic light-emitting diodes with high efficiency at 1000 cd m −2

Journal of Materials Chemistry C

DOI

2015

羟基自由基和鸟嘌呤-胞嘧啶碱基对反应的密度泛函理论研究（英文）

《物理化学学报》

2015

Dynamic behavior of molecular switches in crystal under pressure and its reflection on tactile sensing.

Journal of the American Chemical Society

DOI

2015

Full-color tunable mechanofluorochromism and excitation-dependent emissions of single-arm extended tetraphenylethylenes

DOI

2015

A single-molecule multicolor electrochromic device generated through medium engineering

Light: Science & Applications

DOI

2015

A new rhodamine based chemodosimeter for Ni2+ with high sensitivity and selectivity

DOI

2015

Two Types of Carbon Dots with Excitation-dependent Emissions and Their Application as Anti-counterfeit Ink

DOI

2015

Theoretical Study of WS-9-Based Organic Sensitizers for Unusual Vis/NIR Absorption and Highly Efficient Dye-Sensitized Solar Cells

The Journal of Physical Chemistry C

DOI

2015

Theoretical Study of Acene-Bridged Dyes for Dye-Sensitized Solar Cells

The Journal of Physical Chemistry A

DOI

2014

Bio-inspired enol-degradation for multipurpose oxygen sensing.

Chemical Communications

DOI

2014

Electrochromic Switching and Microkinetic Behaviour of Oxazine Derivatives and Their Applications

DOI

2014

Cross polarization effect of donor–acceptor group on a potential single‐molecule transistor

DOI

2014

Highly durable colour/emission switching of fluorescein in a thin film device using "electro-acid/base" as in situ stimuli.

Chemical Communications

DOI

2014

Morphology modulation and application of Au(I)–thiolate nanostructures

DOI

2014

Carbon Dots with Continuously Tunable Full-Color Emission and Their Application in Ratiometric pH Sensing

DOI

2014

Reply to Comment on “Carbon Dots with Continuously Tunable Full-Color Emission and Their Application in Ratiometric pH Sensing”

DOI

2014

Hydrochromic molecular switches for water-jet rewritable paper

Nature Communications

DOI

2014

Au(I)-thiolate nanostructures fabricated by chemical exfoliation and their transformation to gold nanoparticle assemblies.

Journal of Colloid and Interface Science

DOI

2013

Stress acidulated amphoteric molecules and mechanochromism via reversible intermolecular proton transfer.

Chemical Communications

DOI

2013

A new class of “electro-acid/base”-induced reversible methyl ketone colour switches

DOI

2013

Hyperconjugation effect on fluorescence enhancement of biomimic disulfide substituted spirooxazine

DOI

2013

Time-resolved monitoring of dynamic self-assembly of Au(I)-thiolate coordination polymers

DOI

2013

Using support vector machine for materials design

Advances in Manufacturing

DOI

2012

A spirooxazine derivative as a highly sensitive cyanide sensor by means of UV-visible difference spectroscopy.

In Analysis

DOI

2011

第一性原理方法预测水相核酸碱基及其代谢物的氧化还原电动势(英文)

《物理化学学报》

2010

Polymer-mediated growth of fluorescent semiconductor nanoparticles in preformed nanocomposites.

Physical Chemistry, Chemical Physics - PCCP

DOI

2010

“One-pot” synthesis and shape control of ZnSe semiconductor nanocrystals in liquid paraffin

DOI

2010

CdTe nanocrystal-polymer composite thin film without fluorescence resonance energy transfer by using polymer nanospheres as nanocrystal carriers.

Journal of Colloid and Interface Science

DOI

2009

Sodium-Citrate-Assisted Synthesis of Aqueous CdTe Nanocrystals: Giving New Insight into the Effect of Ligand Shell

DOI

2009

Cationic ligand protection: a novel strategy for one-pot preparation of narrow-dispersed aqueous CdS spheres.

Langmuir

DOI

2009

Non-Injection and Low-Temperature Approach to Colloidal Photoluminescent PbS Nanocrystals with Narrow Bandwidth

DOI

2009

Photoluminescent quantum dot?cucurbituril nanocomposites.

Chemical Communications

DOI

2009

CdS magic-sized nanocrystals exhibiting bright band gap photoemission via thermodynamically driven formation.

ACS Nano

DOI

2009

White-light emission nanofibers obtained from assembling aqueous single-colored CdTe NCs into a PPV precursor and PVA matrix

DOI

2009

Manipulation of semiconductor nanocrystal growth in polymer soft solids

DOI

2008

Ligand Dynamics of Aqueous CdTe Nanocrystals at Room Temperature

DOI

2008

Directing the growth of semiconductor nanocrystals in aqueous solution: role of electrostatics.

ChemPhysChem

DOI

2008

Influence of Interparticle Electrostatic Repulsion in the Initial Stage of Aqueous Semiconductor Nanocrystal Growth

DOI

2008

Transparent and stable photoluminescent sol–gel hybrid films by incorporating surface modified ZnO nanocrystals

DOI

2008

High refractive index organic–inorganic hybrid coatings with TiO2 nanocrystals

DOI

2008

Mercaptopyridine Surface-Functionalized CdTe Quantum Dots with Enhanced Raman Scattering Properties

DOI

2008

Effect of Electrostatic Interactions on the Photophysical Properties of the Composites of CdTe Nanocrystals and Carbazole-Containing Polymers

DOI

2007

核酸自由基性质和损伤机理的量子化学研究

《中国科学技术大学》

2007

精确计算化学键解离能的ONIOM-G3B3方法及其在抗氧化剂研究中的应用

《化学学报》

2007

Application of Ultrasonic Irradiation in Aqueous Synthesis of Highly Fluorescent CdTe/CdS Core-Shell Nanocrystals

DOI

2007

Electrospinning: A Facile Method to Disperse Fluorescent Quantum Dots in Nanofibers without Förster Resonance Energy Transfer

DOI

2006

Pure white-light emission of nanocrystal-polymer composites.

ChemPhysChem

DOI

2006

Preparation of Carbazole-Containing Amphiphilic Copolymers: An Efficient Method for the Incorporation of Functional Nanocrystals

DOI

2006

The influence of oxygen on the fluorescence enhancement of fatty-acid-capped CdS nanocrystals.

Journal of Colloid and Interface Science

DOI

2006

Optical properties of Ag/CdTe nanocomposite self-organized by electrostatic interaction.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy

DOI

2006

Easy preparation and characterization of highly fluorescent polymer composite microspheres from aqueous CdTe nanocrystals.

Journal of Colloid and Interface Science

DOI

2006

Preparation of monodisperse CdTe nanocrystals-SiO2 microspheres without ligands exchange

DOI

2005

Fluorescent Nanocrystal−Polymer Composites from Aqueous Nanocrystals: Methods without Ligand Exchange

DOI

2005

Preparation of CdTe nanocrystal-polymer composite microspheres in aqueous solution by dispersing method

DOI

2016

高效染料太阳能电池中有机染料分子设计的理论研究

《中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学》

2014

磷酸铋光催化纳米材料的化学模式识别

《中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学》

2025

Vertical Model for Polyimide Design Assisted by Knowledge-fused Large Language Models

ChemRxiv

DOI

2024

An Interpretable Machine Learning Frame to Facilitate Rational Design of Mg-Based Amorphous Alloys

SSRN Electronic Journal

DOI