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 : Eliminating implant failure in humans with nano chemistry: 30,000 cases and counting
Thomas J Webster, Brown University, United States
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 : Synthesis, ADMET, PASS, molecular docking, and dynamics simulation investigation of novel octanoyl glucoopyranosides & valeroyl ribofuranoside esters.
Hasinul Babu, University of Chittagong, Bangladesh
Title : Prospective polyoxometalate-based covalent organic framework heterogeneous catalysts
Arash Ebrahimi, Comenius University in Bratislava, Slovenia
Title : Utilizing Generative AI for Interactive Borane Modeling: Insights from Wade's Rule in Undergraduate Education
Mai Yan Yuen, The University of Hong Kong, Hong Kong
Title : Molecularly imprinted polymer-bimetallic nanoparticle based electrochemical sensor for dual detection of phenol iosmers micopollutants in water
Melkamu Biyana Regasa, Wollega University, Ethiopia