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Computational Catalysis

Computational chemistry is a discipline of chemistry that involves computer simulations to aid in the resolution of chemical problems. It calculates the structures and properties of molecules and materials using theoretical chemistry methods merged into efficient computer systems. Computational chemistry's function in catalysis and reaction elucidation has become a staple in modern research. It has been around for at least 30 years in some form or another. It is feasible to determine the energetic profiles for each elementary step in a complicated reaction, as well as reaction rates, by calculating the structural properties of relevant species interacting with a catalyst, such as reactants, products, and intermediates.

  • Chemoselective catalysis
  • Homogenous catalysis
  • Computational chemistry
Committee Members
Speaker at  Catalysis, Chemical Engineering and Technology 2025 - Thomas J Webster

Thomas J Webster

Interstellar Therapeutics, United States
Speaker at  Catalysis, Chemical Engineering and Technology 2025 - Sergey Suchkov

Sergey Suchkov

The Russian University of Medicine, Russian Federation
Speaker at  Catalysis, Chemical Engineering and Technology 2025 - Christopher Koroneos

Christopher Koroneos

University of Western Attica, Greece
Speaker at  Catalysis, Chemical Engineering and Technology 2025 - Haibo Ge

Haibo Ge

Texas Tech University, United States
CCET 2025 Speakers
Speaker at  Catalysis, Chemical Engineering and Technology 2025 - Haibo Ge

Haibo Ge

Texas Tech University, United States
Speaker at  Catalysis, Chemical Engineering and Technology 2025 - Thomas J Webster

Thomas J Webster

Interstellar Therapeutics, United States
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