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 : Synthesis of chitosan composite of metal organic framework for the adsorption of dyes, kinetic and thermodynamic approach
Tooba Saeed, University of Peshawar, Pakistan
Title : Time Domain NMR: A new Paradigm in Process Control for Sodium in Foods and Beverages
Dan Kroll, Iowa State University, United States
Title : Synthesis of Copper (II) Oxide Nanoparticles using Curcumin and Investigation of Molecular Interactions through DFT Analysis
Madhulata Shukla, Veer Kunwar Singh University, India
Title : An overview on the correlation of oxidative stress, chronic inflammation, microbial infections, and diabetes mellitus: Therapeutic potential of natural products
Demissie Shimeli, ASTU, Ethiopia
Title : Nature meets innovation: Green synthesis of nanoparticles using plant extracts and ionic liquids for a sustainable future
Azeez A Barzinjy, Soran University, Iraq
Title : Lewis and bronsted acids effects on the mechanism of the diels alder reaction of dimethylfuran. A DFT Study
Hafida Chemouri, Ecole Superieure En Sciences Appliquees De Tlemcen ESSA-Tlemcen, Algeria