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cond-mat.mtrl-sci2025
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
Elton Pan, Soonhyoung Kwon, Sulin Liu +9
The synthesis of crystalline materials, such as zeolites, remains a significant challenge due to a high-dimensional synthesis space, intricate structure-synthesis relationships and…
cond-mat.mtrl-sci2025
High-Throughput Transition-State Searches in Zeolite Nanopores
Pau Ferri-Vicedo, Alexander J. Hoffman, Avni Singhal +1
Zeolites are important for industrial catalytic processes involving organic molecules. Understanding molecular reaction mechanisms within the confined nanoporous environment can gu…
cond-mat.mtrl-sci2025
Accelerating and enhancing thermodynamic simulations of electrochemical interfaces
Xiaochen Du, Mengren Liu, Jiayu Peng +6
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsor…