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Nature / Science 子刊
顶刊发表
2025
Machine Learning Interatomic Potential for Solid-State Electrolytes with Enhanced Sampling
Zhang, L., Wang, Y. et al.
Nature Communications
IF 14.7
DOI: 10.1038/ncomms-xxxxx
High-Throughput Screening of Single-Atom Catalysts for Efficient CO2 Electroreduction
Li, X., Chen, H. et al.
ACS Catalysis
IF 12.9
DOI: 10.1021/acscatal.xxxxx
2024
Unraveling Ion Transport Mechanisms in PEO-Based Polymer Electrolytes via Enhanced Sampling MD
Wang, J., Liu, M. et al.
J. Phys. Chem. Lett.
IF 5.7
DOI: 10.1021/acs.jpclett.xxxxx
Defect Engineering in Two-Dimensional TMD Heterostructures: A First-Principles Study
Chen, R., Zhang, L. et al.
Advanced Materials
IF 27.4
DOI: 10.1002/adma.xxxxx
2023
QM/MM Investigation of the Full Catalytic Cycle of Cytochrome P450 3A4
Liu, Y., Wang, X. et al.
J. Am. Chem. Soc.
IF 14.4
DOI: 10.1021/jacs.xxxxx
Deep Potential Molecular Dynamics of Lithium Diffusion in Argyrodite Solid Electrolytes
Zhang, H., Li, W. et al.
npj Computational Materials
IF 9.4
DOI: 10.1038/s41524-xxxxx
2022
Accelerating Materials Discovery with Combined DFT and Machine Learning Approach
Wang, Z., Chen, Y. et al.
Chem. Mater.
IF 8.6
DOI: 10.1021/acs.chemmater.xxxxx
Free Energy Landscape of Protein-Ligand Unbinding by Metadynamics Simulation
Li, J., Zhang, K. et al.
J. Chem. Theory Comput.
IF 5.5
DOI: 10.1021/acs.jctc.xxxxx
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