İlayda Boyraz

When investigating the behavior of microscopic systems using in silico methods, it is critically important to define the physical conditions under which the system evolves. While energy is conserved in an isolated system (microcanonical ensemble), real experimental conditions are typically open to heat and work exchange with the surrounding environment.

One of the ultimate goals of modern quantum chemistry is to solve the Schrödinger equation, which describes the electronic structure and properties of atoms and molecules based on fundamental physical principles. This ab initio approach provides the ability to make theoretical predictions without relying on experimental data.

Understanding the electronic structure of atoms and molecules is one of the cornerstones of modern chemistry and drug design. The Schrödinger equation, developed to describe these structures, lies at the heart of quantum chemistry and forms the foundation of computational chemistry approaches.