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Dept. of Chemical Engineering, YU

Climate Adaptive Materials & Processing Design

Designing future materials with AI and computational science. From battery and catalyst discovery to process optimization.

61+

Publications

8

Researchers

15+

Projects

5

Research Areas

Research Methodology

First-Principles Calculation

DFT-based materials property prediction and reaction mechanism analysis

Machine Learning & AI

Materials discovery and property prediction using GNN and generative AI

Electrochemical Simulation

Electrode reaction, interface phenomena, and charge transfer mechanism modeling

Process Optimization

Materials process design using Bayesian optimization and digital twin

Recent Publications

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