COMPUTATIONAL CHEMISTRY'S EVOLUTION, FROM ANALOGUE TO DIGITAL, ENHANCES RESEARCH ACROSS DISCIPLINES WITH PROMISING AI AND QUANTUM INTEGRATION

Abstract

Computational chemistry is an inter-disciplinary field, which has been modified tremendously with the support of internet computing to study chemical processes. This paper presents a short summary, showing how it came along from analog to digital computers and pointing out the main discoveries of pioneers. It describes various approaches such as quantum mechanics, molecular dynamics or spectroscopic simulations that are employed to analyze the behavior of molecules. The field of computational chemistry has had very significant impacts in drug discovery, materials science environmental chemistry and biology. However, computational cost and accuracy remain as challenges. However, the future is filled with an optimistic outlook due to AI integration and quantum computing within interdisciplinary cooperation that broadens the scope of its capabilities and scientific.