Dongping Chen
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View article: Thermal stability ranking of energetic crystals via a neural network potential-enabled MD simulation protocol
Thermal stability ranking of energetic crystals via a neural network potential-enabled MD simulation protocol Open
Assessing the thermal stability of energetic materials (EMs) remains challenging due to the limitations of traditional experimental and computational methods. This study develops an optimized molecular dynamics (MD) protocol based on a neu…
View article: Disrupting Hydrogen Bond Network Connectivity With a Double‐Site Additive for Long‐Life Aqueous Zinc Metal Batteries
Disrupting Hydrogen Bond Network Connectivity With a Double‐Site Additive for Long‐Life Aqueous Zinc Metal Batteries Open
Irregular dendrite growth and complex side reactions pose critical challenges that significantly impede the further industrialization of aqueous zinc‐ion batteries (AZIBs). The “competitive co‐solvents” strategy could introduce hydrogen bo…
View article: code_transformed: The Influence of Large Language Models on Code
code_transformed: The Influence of Large Language Models on Code Open
Coding remains one of the most fundamental modes of interaction between humans and machines. With the rapid advancement of Large Language Models (LLMs), code generation capabilities have begun to significantly reshape programming practices…
View article: Distance-driving host-guest recognition with boron-based molecular tweezers and its applications in catalysis
Distance-driving host-guest recognition with boron-based molecular tweezers and its applications in catalysis Open
View article: Enabling highly reversible Zn anode via an interfacial preferentially adsorbed additive containing nucleophilic groups
Enabling highly reversible Zn anode via an interfacial preferentially adsorbed additive containing nucleophilic groups Open
The cyclability and reversibility of aqueous zinc-ion batteries (AZIBs) are severely hampered by the safety concerns arising from the Zn dendrite growth. Therefore, a stable anode with inhibited dendrites and side reactions is crucial for …
View article: A General Neural Network Potential for Energetic Materials with C, H, N, and O elements
A General Neural Network Potential for Energetic Materials with C, H, N, and O elements Open
The discovery and optimization of high-energy materials (HEMs) are constrained by the prohibitive computational expense and prolonged development cycles inherent in conventional approaches. In this work, we develop a general neural network…
View article: Effects of Cr and Mo in substrate on the oxidation behavior of (Ni,Pt)Al coatings at 1200 °C
Effects of Cr and Mo in substrate on the oxidation behavior of (Ni,Pt)Al coatings at 1200 °C Open
View article: CODESYNC: Synchronizing Large Language Models with Dynamic Code Evolution at Scale
CODESYNC: Synchronizing Large Language Models with Dynamic Code Evolution at Scale Open
Large Language Models (LLMs) have exhibited exceptional performance in software engineering yet face challenges in adapting to continually evolving code knowledge, particularly regarding the frequent updates of third-party library APIs. Th…
View article: Revealing reaction kinetics in ammonium perchlorate (AP) combustion using an EM-HyChem approach
Revealing reaction kinetics in ammonium perchlorate (AP) combustion using an EM-HyChem approach Open
AP combustion is critical in the propulsion as its great ability to act as oxidizers in solid propellants. However, the reaction kinetics of AP remains under debate owing to the complex decomposition mechanism in solid phase. In this study…
View article: Active transfer learning for data-efficient micro-CT segmentation and 3D reconstruction of composite materials: Application to solid propellants
Active transfer learning for data-efficient micro-CT segmentation and 3D reconstruction of composite materials: Application to solid propellants Open
View article: Repurposing hemoproteins for metal-catalyzed H atom transfer in asymmetric radical biocatalysis
Repurposing hemoproteins for metal-catalyzed H atom transfer in asymmetric radical biocatalysis Open
Transition metal–hydrides have been widely exploited in homogenous catalysis for hydrofunctionalization of unsaturated moieties, including carbonyls, alkenes and alkynes. As a complement to the well-established chemistry of these complexes…
View article: Zwitterionic materials for aqueous Zn-based energy storage devices: Current developments and perspective
Zwitterionic materials for aqueous Zn-based energy storage devices: Current developments and perspective Open
Aqueous Zn-based energy storage (AZES) devices are promising candidates for large-scale energy storage systems. Nevertheless, AZES devices still face some critical bottlenecks and challenges, including poor chemical stability of Zn anode a…
View article: An Evolved Artificial Radical Cyclase Enables the Construction of Bicyclic Terpenoid Scaffolds via an H-Atom Transfer Pathway
An Evolved Artificial Radical Cyclase Enables the Construction of Bicyclic Terpenoid Scaffolds via an H-Atom Transfer Pathway Open
While natural terpenoid cyclases generate complex terpenoid structures via cationic mechanisms, alternative radical cyclization pathways are underexplored. The metal-catalyzed hydrogen-atom-transfer (M-HAT) reaction offers an attractive me…
View article: Influence of ground fissures on metro shield tunnels: Large-scale experiment and numerical analysis
Influence of ground fissures on metro shield tunnels: Large-scale experiment and numerical analysis Open
The recent upsurge in metro construction emphasizes the necessity of understanding the mechanical performance of metro shield tunnel subjected to the influence of ground fissures. In this study, a large-scale experiment, in combination wit…
View article: Pnictogen‐Bonding Enzymes
Pnictogen‐Bonding Enzymes Open
The objective of this study was to create artificial enzymes that capitalize on pnictogen bonding, a σ‐hole interaction that is essentially absent in biocatalysis. For this purpose, stibine catalysts were equipped with a biotin derivative …
View article: Pnictogen‐Bonding Enzymes
Pnictogen‐Bonding Enzymes Open
The objective of this study was to create artificial enzymes that capitalize on pnictogen bonding, a σ‐hole interaction that is essentially absent in biocatalysis. For this purpose, stibine catalysts were equipped with a biotin derivative …
View article: Exploring the combustion mechanism of single micron-sized aluminum particles with a numerical model
Exploring the combustion mechanism of single micron-sized aluminum particles with a numerical model Open
In this work, we explore the combustion mechanism of single micron-sized aluminum particles using a numerical model. The Burcat database and Catoire mechanism is considered as the thermodynamic data and the kinetic mechanism for our numeri…
View article: Correction: Pang et al. Burning Rate Prediction of Solid Rocket Propellant (SRP) with High-Energy Materials Genome (HEMG). Crystals 2023, 13, 237
Correction: Pang et al. Burning Rate Prediction of Solid Rocket Propellant (SRP) with High-Energy Materials Genome (HEMG). Crystals 2023, 13, 237 Open
There was an error in the original publication [...]
View article: Fully resolved simulations of micro-unit composite fuel in solid propellants: Al@AP
Fully resolved simulations of micro-unit composite fuel in solid propellants: Al@AP Open
Micro-unit composite fuel (Al@AP) is a promising strategy for achieving controllable combustion, due to its reduced pressure dependency and ability to prevent agglomeration. This research focuses on the heat and mass transfer as well as th…
View article: Kinetic Models of Hmx Decomposition Via Chemical Reaction Neural Network
Kinetic Models of Hmx Decomposition Via Chemical Reaction Neural Network Open
View article: Exploring the Combustion Mechanism of Single Micron-Sized Aluminum Particles with a Numerical Model
Exploring the Combustion Mechanism of Single Micron-Sized Aluminum Particles with a Numerical Model Open
View article: Effects of Carbon Dioxide Addition on Soot Dynamics in Ethylene/Air Inverse Diffusion Flames: An Experimental and Computational Analysis
Effects of Carbon Dioxide Addition on Soot Dynamics in Ethylene/Air Inverse Diffusion Flames: An Experimental and Computational Analysis Open
View article: Pyrolysis Kinetics of Polyvinylidene Fluoride (Pvdf)
Pyrolysis Kinetics of Polyvinylidene Fluoride (Pvdf) Open
View article: Aggregate, Decompose, and Fine-Tune: A Simple Yet Effective Factor-Tuning Method for Vision Transformer
Aggregate, Decompose, and Fine-Tune: A Simple Yet Effective Factor-Tuning Method for Vision Transformer Open
Recent advancements have illuminated the efficacy of some tensorization-decomposition Parameter-Efficient Fine-Tuning methods like LoRA and FacT in the context of Vision Transformers (ViT). However, these methods grapple with the challenge…
View article: Effect of Extended Reality Learning Experience on Student Engagement in Science and Engineering Courses
Effect of Extended Reality Learning Experience on Student Engagement in Science and Engineering Courses Open
Engagement increases the success rate of students in higher education.This work aimed to determine the effect of extended reality learning (XR) experience on student engagement in science and engineering courses, using the Marzano and Kend…
View article: Jellyfish‐type Dinuclear Hafnium Azido Complexes: Synthesis and Reactivity
Jellyfish‐type Dinuclear Hafnium Azido Complexes: Synthesis and Reactivity Open
Di‐ and multinuclear hafnium complexes bridged by ligands have been rarely reported. In this article, a novel 3,5‐disubstituted pyrazolate‐bridged ligand LH 5 with two [N 2 N] 2− ‐type chelating side arms was designed and synthesized, whic…
View article: Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology
Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology Open
Artificial (transfer) hydrogenases have been developed for organic synthesis, but they rely on precious metals. Native hydrogenases use Earth‐abundant metals, but these cannot be applied for organic synthesis due, in part, to their substra…
View article: Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology
Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology Open
Artificial (transfer) hydrogenases have been developed for organic synthesis, but they rely on precious metals. Native hydrogenases use Earth‐abundant metals, but these cannot be applied for organic synthesis due, in part, to their substra…
View article: Manganese Transfer Hydrogenases Based on the Biotin-Streptavidin Technology
Manganese Transfer Hydrogenases Based on the Biotin-Streptavidin Technology Open
Herein, we report the design and development of manganese transfer hydrogenases based on the biotin-streptavidin technology. By incorporating bio-mimetic Mn(I) complexes into the binding cavity of streptavidin. All raw data of NMR spectra …
View article: Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(sp3)–H Bonds
Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(sp3)–H Bonds Open
Data underlying the figures in the publication "Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(sp3)–H Bonds" published in J. Am. Chem. Soc., 2023