Longkun Xu
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View article: TADF-GEN: An Iterative and Self-improving Method with Long-term Memory and Dynamic Similarity Weight for Generating Thermally Activated Delayed Fluorescence (TADF) Molecules
TADF-GEN: An Iterative and Self-improving Method with Long-term Memory and Dynamic Similarity Weight for Generating Thermally Activated Delayed Fluorescence (TADF) Molecules Open
Thermally Activated Delayed Fluorescence (TADF) molecules are expected to be used in emitting layer materials for the next generation of organic light-emitting diodes (OLEDs) in various display applications, but their high-throughput disco…
View article: A multiple-fidelity Method for Accurate Simulation of MoS 2 Properties Using JAX-ReaxFF and Neural Network Potentials
A multiple-fidelity Method for Accurate Simulation of MoS 2 Properties Using JAX-ReaxFF and Neural Network Potentials Open
Reactive force field (ReaxFF) is one of the most commonly used force field to model the chemical reactions on atomic level. Recently, JAX-ReaxFF, combined with auto- matic differentiation, has been used to efficiently parameterize ReaxFF. …
View article: Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultra-long Simulation in Lithium Metal Batteries
Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultra-long Simulation in Lithium Metal Batteries Open
Modelling the formation of solid-liquid interphase (SEI) is challenging as its strict requirement with both simulation accuracy and length. Machine learning potential (MLP) based molecular dynamics (MD) simulation is expected to play a rol…
View article: Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultra-long Simulation in Lithium Metal Batteries
Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultra-long Simulation in Lithium Metal Batteries Open
Modelling the formation of solid-liquid interphase (SEI) is challenging as its strict requirement with both simulation accuracy and length. Machine learning potential (MLP) based molecular dynamics (MD) simulation is expected to play a rol…
View article: Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers
Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers Open
Herein we demonstrate that ionic liquids can form long-lived double layers, generating electric fields detectable by straightforward open circuit potential (OCP) measurements. In imidazolium-based ionic liquids an external negative voltage…
View article: What XiaoHongShu Users Care About: An analysis of Online Review Comments
What XiaoHongShu Users Care About: An analysis of Online Review Comments Open
This paper studies the attributes of XiaoHongShu, a social e-commerce business, by analyzing the big data set of user comments through data mining and sentiment analysis to find out the problems existing in XiaoHongShu and put forward sugg…
View article: The corona of a surface bubble promotes electrochemical reactions
The corona of a surface bubble promotes electrochemical reactions Open
The evolution of gaseous products is a feature common to several electrochemical processes, often resulting in bubbles adhering to the electrode’s surface. Adherent bubbles reduce the electrode active area, and are therefore generally trea…
View article: Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis
Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis Open
Herein, we employ classical molecular dynamics simulations using the Drude oscillator-based polarizable force field, quantum chemical calculations, and ONIOM multiscale calculations to study (a) how an external field orders the solvent env…
View article: Correction to Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors
Correction to Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors Open
ADVERTISEMENT RETURN TO ISSUEPREVErratumNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling FactorsLongkun XuLongkun XuMore by Long…