arvutuskeemia
Arvutuskeemia, also known as computational chemistry, is a branch of chemistry that uses computer simulations and algorithms to model and predict the behavior of molecules and chemical reactions. It leverages the principles of quantum mechanics and classical mechanics to study the electronic structure and dynamics of chemical systems. Computational chemistry plays a crucial role in drug discovery, materials science, and the design of new chemical compounds.
The field employs various computational methods, including ab initio calculations, density functional theory (DFT), molecular dynamics
One of the key advantages of computational chemistry is its ability to handle complex systems that are
Despite its many benefits, computational chemistry also faces challenges, such as the need for high-performance computing