A5016050256- Computational Drug Discovery Methods
- Protein Structure and Dynamics
- Machine Learning in Materials Science
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Electrocatalysts for Energy Conversion
- Chemical Looping and Thermochemical Processes
- Catalysis and Oxidation Reactions
- Catalytic Processes in Materials Science
- Advanced Photocatalysis Techniques
- Microbial Natural Products and Biosynthesis
- Microbial Metabolic Engineering and Bioproduction
- Chemical Synthesis and Analysis
- Spectroscopy and Quantum Chemical Studies
- AI in cancer detection
- Gas Sensing Nanomaterials and Sensors
- Advanced Chemical Physics Studies
- Biofuel production and bioconversion
- Enzyme Structure and Function
- Advanced Neural Network Applications
- Chemical Synthesis and Reactions
- Industrial Gas Emission Control
- Brain Tumor Detection and Classification
- RNA and protein synthesis mechanisms
- Quantum Dots Synthesis And Properties
Shandong University
2025
Luoyang Normal University
2021-2025
Shaanxi University of Science and Technology
2025
Guangzhou Experimental Station
2022-2024
University of Science and Technology of China
2024
Hefei Institutes of Physical Science
2024
Institute of Plasma Physics
2024
Chinese Academy of Sciences
2024
Beihang University
2024
Beijing Advanced Sciences and Innovation Center
2024
Abstract Combustion is a complex chemical system which involves thousands of reactions and generates hundreds molecular species radicals during the process. In this work, neural network-based dynamics (MD) simulation carried out to simulate benchmark combustion methane. During MD simulation, detailed reaction processes leading creation specific including various intermediate products are intimately revealed characterized. Overall, total 798 different were recorded some new pathways...
The introduction of a piezoelectric field has been considered as promising strategy to enhance photocatalytic activity by inhibiting the recombination photogenerated electron-hole pairs in semiconductor photocatalysts. In this work, novel heterostructured photocatalyst that combines KNbO3 nanowires and few-layer MoS2 nanosheets was designed synthesized via simple two-step hydrothermal method. Under simulated solar light illumination, KNbO3/MoS2 heterostructures showed significantly enhanced...
Abstract Amorphous materials with a high number of unsaturated coordinated dangling bonds exhibits macroscopic homogeneity and isotropy, making it easily modifiable to improve the catalytic properties. At present, several feasible modification strategies for amorphous have been proposed applied multiple fields. This review aims provide comprehensive overview recent research advancements in catalysis. First, general modifying are summarized. Subsequently, potential applications modified...
We perform ab initio DFT+U calculations and experimental studies of the partial oxidation methane to syngas on iron oxide oxygen carriers elucidate role vacancies in carrier reactivity. In particular, we explore effect vacancy concentration sequential processes dehydrogenation, with lattice oxygen. find that when CH4 adsorbs onto Fe atop sites without neighboring vacancies, it dehydrogenates CHx radicals remaining same site evolves into CO2via complete pathway. presence other hand, formed...
The cyclic redox reactivity of metal oxides plays an important role in many energy fields such as fuel cells, photocatalysis, and chemical looping. In looping systems, oxygen carriers are required to have high reactivity, recyclability, carrying capacity. We utilize catalytic lanthanum dopants dramatically change the with carbonaceous fuels while maintaining or even improving recyclability iron-based carriers. A low concentration La dopant is applied maintain These results substantiated by...
De novo molecule design through the molecular generative model has gained increasing attention in recent years. Here, a novel was proposed by integrating three-dimensional (3D) structural information of protein binding pocket into conditional RNN (cRNN) to control generation drug-like molecules. In this model, composition is effectively characterized coarse-grain strategy and 3D can be represented sorted eigenvalues Coulomb matrix (EGCM) coarse-grained atoms composing pocket. current work,...
Oxygen vacancies are generally considered to play a crucial role in the oxygen evolution reaction (OER). However, generation of active sites created by is inevitably restricted their condensation and elimination reactions. To overcome this limitation, here, we demonstrate novel photoelectric reconstruction strategy incorporate atomically dispersed Cu into ultrathin (about 2-3 molecular) amorphous oxyhydroxide (a-CuM, M = Co, Ni, Fe, or Zn), facilitating deprotonation reconstructed generate...
The extensive use of wireless communication devices has resulted in severe electromagnetic interference (EMI), which driven the need for advanced EMI shielding materials. In this study, a twin-coated skeleton hybrid aerogel was constructed from para-aramid nanofibers (p-ANFs), MXene (Ti3C2Tx) flakes, and poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) chains via freeze-drying route. robust p-ANFs established with unique porous structure reversible compressibility. cloth...
We investigates the performance of deep Convolutional Neural Network (CNN) for recognizing highway traffic congestion state in surveillance camera images. Different from usual images ImageNet, generated by cameras usually have much more extensive range perspective and thus larger area background. Therefore objective road vehicles are not as prominent target object ImageNet And also these across a large number sites could show very rich variance scenes, configurations. interested to study...
Improved cyclic redox reactivity of low concentration La-doped iron-based oxygen carriers in CO combustion with a chemical looping concept.
An artificial neural network provides the possibility to develop molecular potentials with both efficiency of classical mechanics and accuracy quantum chemical methods. Here, we an ab initio based potential (NN/MM-RESP) perform dynamics study zinc ion in liquid water. In this approach, interaction energy, atomic forces, charges water molecules first solvent shell are described by a trained energies forces generated from density functional calculations. The predicted NN show excellent...
The development of a three-dimensional (3D) molecular generative model based on protein pockets has recently attracted lot attention. This type aims to achieve the simultaneous generation graphs and 3D binding conformation under constraint binding. Various pocket-based models have been proposed; however, currently, there is lack systematic objective evaluation metrics for these models. To address this issue, comprehensive benchmark data set, named POKMOL-3D, proposed evaluate It includes 32...
A three-dimensional ECVT sensing technique is applied to imaging complex slugging phenomena of a gas–solid fluidized bed under ambient and elevated temperature conditions. The study indicates that the time interval between rising slugs decreases with an increase in gas velocity, reaching nearly steady value about 1 s two when velocity ∼1.7 m/s above minimum fluidization velocity. behaves as bubbling at low velocities. In regime, slug rise increases mechanistic analysis forces around dense...
An accurate energy calculation of metalloprotein is crucial importance and also a theoretical challenge. In this work, metal molecular fractionation with conjugate caps (metal-MFCC) approach developed for efficient linear-scaling quantum potential atomic forces metalloprotein. approach, the given protein calculated by linear combination energies neighboring residues, two-body interaction between non-neighboring residues that are spatially in close contact binding group. The each fragment...
Shape-based virtual screening is a widely utilized method in ligand-based de novo drug design, aiming to identify molecules chemical libraries that share similar 3D shapes but simultaneously possess novel 2D structures compared the reference compound. As an emerging technology, generative model alternative way do design by directly generating structures. However, existing models face challenges reliably valid drug-like under specific conformation constrains. Here, diffusion constrained with...
Abstract U-Net is widely used in medical image segmentation due to its simple and flexible architecture design. To address the challenges of scale complexity tasks, several variants have been proposed. In particular, methods based on Vision Transformer (ViT), represented by Swin UNETR, gained widespread attention recent years. However, these improvements often focus encoder, overlooking crucial role decoder optimizing details. This design imbalance limits potential for further enhancing...