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Level 1:
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Level 2:
ALLComputationElectronMolecular dynamicsQuantum
Level 3:
ALLComputation theory Computational fluid dynamics
Research Article | Open Access
High driving current and enhanced gate control in 1-nm gate length type-Ⅱ ZnO/GaN vdWH field-effect transistor via a constituent-layer-selective doping strategy
Available online: 11 May 2026
Review Article | Open Access
Emerging plant wearable sensors: Materials, manufacturing, multiscale modeling, and applications
Published: 30 April 2026
2026, 19(6): 94908482
Research Article | Open Access
Decoding plasticity in van der Waals crystals via causality-driven interpretable machine learning
Published: 23 April 2026
2026, 19(6): 94908374
Research Article | Open Access
Potential-induced bis-axial coordination in Ir-N-C single-atom catalyst delivers selective C–N coupling for efficient methane amination
Published: 02 April 2026
2026, 19(4): 94908484
Research Article | Open Access
HULU: A unified Monte Carlo framework for adsorption simulations with machine learning potentials
Published: 30 March 2026
2026, 19(4): 94908548
Research Article | Open Access
First-principles insight into helical distortion in chiral WSe2 for promoting C–C coupling in CO2 reduction
Published: 11 March 2026
2026, 19(3): 94908369
Review Article | Open Access
Electrifying nitrate conversion: Dual-metal-site catalysts as a game-changer for sustainable NH3 production
Published: 05 March 2026
2026, 19(3): 94907798
Review Article | Open Access
Insights into DFT-guided synthesis of atomic clusters for electrocatalysis
Available online: 01 February 2026
Research Article | Open Access
Regulation of micro-environments by multi-metal promoters: A theoretical study on CO2 activation over iron carbide catalysts
Published: 26 August 2025
2025, 18(9): 94907633
Review Article | Open Access
XAFS-based identification of the microscopic chemical environment in single-atom catalysts: Progress, challenges and prospects
Published: 06 June 2025
2025, 18(6): 94907509
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