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Quantum Chemistry in Catalysis

Quantum chemistry is revolutionizing the field of catalysis by providing a deeper understanding of the molecular-level interactions that drive catalytic reactions. This computational approach allows researchers to simulate the electronic structure and properties of catalysts with high precision, helping to explain how catalysts lower the activation energy of chemical reactions and select specific reaction pathways. One of the key applications of quantum chemistry in catalysis is the study of reaction mechanisms, where it provides insights into the formation and transformation of reaction intermediates, the nature of transition states, and the energetics of chemical processes. By applying methods such as density functional theory (DFT), scientists can predict the stability and reactivity of different catalyst structures, guiding the design of more efficient catalytic materials. For instance, in the case of catalytic reactions involving metal-organic frameworks (MOFs) or single-atom catalysts, quantum chemistry can help to predict how the electronic properties of these materials will influence their reactivity and selectivity.

Committee Members
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Stanislaw Dzwigaj

Stanislaw Dzwigaj

Sorbonne University, France
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Sergey Suchkov

Sergey Suchkov

R&D Director of the National Center for Human Photosynthesis, Mexico
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Thomas J J Muller

Thomas J J Muller

Heinrich-Heine-Universitat Dusseldorf, Germany
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Dai Yeun Jeong

Dai Yeun Jeong

Jeju National University, Korea, Republic of
CCT 2025 Speakers
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Ephraim Suhir

Ephraim Suhir

Portland State University, United States
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Vladimir Valentinovich Egorov

Vladimir Valentinovich Egorov

FSRC “Crystallography and Photonics” RAS, Russian Federation
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Carlos Fonte

Carlos Fonte

Johnson Matthey Technology Centre, United Kingdom
Speaker at International Conference on Catalysis, Chemical Engineering and Technology 2025 - Junwang Tang

Junwang Tang

Tsinghua University, China
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