HYBRID EVENT: You can participate in person at Barcelona, Spain from your home or work.

6th Edition of

Chemistry World Conference

June 18-20, 2026 | Barcelona, Spain

Theoretical & Computational Chemistry

Theoretical & Computational Chemistry

Mathematical models and simulations are transforming our understanding of chemical systems, enabling precise predictions of molecular behavior and reaction mechanisms. Quantum chemistry, molecular dynamics, and density functional theory provide insights into electronic structures, catalysis, and material properties at the atomic level. High-performance computing accelerates drug discovery, materials design, and energy storage innovations by optimizing reaction pathways and predicting novel compounds. Machine learning and artificial intelligence enhance computational efficiency, allowing for the rapid screening of molecular libraries. Simulated spectra and thermodynamic models aid experimental validation, reducing the need for costly trial-and-error methods. As technology advances, theoretical & computational chemistry continues to shape diverse fields, from nanotechnology and biophysics to green chemistry and space exploration, bridging theoretical principles with real-world applications.

Committee Members
Speaker at Chemistry World Conference 2026 - Thomas J Webster

Thomas J Webster

Brown University, United States
Speaker at Chemistry World Conference 2026 - Shree Niwas Chaturvedi

Shree Niwas Chaturvedi

Centre for Aptitude Analysis and Talent Search, India
Speaker at Chemistry World Conference 2026 - Sergey Suchkov

Sergey Suchkov

National Center for Human Photosynthesis, Aguascalientes, Mexico
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