About
The Theoretical Chemistry & Computational Design of Energy Materials (TC&CDEM) research group at the Istanbul Technical University, Informatics Institute focuses on the frontiers of computational materials science and theoretical chemistry. Our research integrates advanced global optimization techniques, such as Genetic Algorithms and Simulated Annealing, with high-performance computing to solve complex challenges in energy and material sciences.
We specialize in crystal structure prediction (CSP), force field development, and molecular dynamics simulations. A core aspect of our current work involves leveraging machine learning and deep learning architectures to accelerate materials discovery and optimize properties for applications in hydrogen storage, carbon capture, and catalysis. By utilizing the national supercomputing resources at UHeM HPC center, we bridge the gap between theoretical chemistry and practical materials design, developing innovative methods like the similarity-based crystal structure prediction tool (PNcsp).
Our group is dedicated to advancing sustainable energy solutions through rigorous computational modeling and the application of cutting-edge artificial intelligence in the chemical sciences.
On github: https://github.com/tccdem
Details
- Tagline:
- The TC&CDEM research group at the ITU Informatics Institute drives innovation in the computational design of materials.
- Industry:
- Research Services
- Company size:
- 2-10
- Headquarters:
- Istanbul
- Sarıyer
- Org type:
- Nonprofit
- Specialties:
- Optimization, Genetic Algorithm, Crsytal Structure Prediction, Computational Materials Design, Theoretical Chemistry, Deep Learning, Machine Learning, Generative AI, Material generation, and Stable Structures
- Follower count:
- 48
- Employee count:
- 2
