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.
Title : Personalized and Precision Medicine (PPM) as a unique healthcare model through biodesign-inspired and upgraded business marketing to secure the human healthcare and biosafety
Sergey Suchkov, National Center for Human Photosynthesis, Aguascalientes, Mexico
Title : Eliminating implant failure in humans with nano chemistry: 30,000 cases and counting
Thomas J Webster, Brown University, United States