kvantkeemilisi
Kvantkeemilisi is a field of study that uses quantum mechanical principles to understand and predict the properties, structures, and reactivity of chemical systems. Building on quantum chemistry, kvantkeemilisi seeks to describe electronic distributions, potential energy surfaces, and dynamics of molecules from first principles, often bridging theoretical models with experimental observations.
Its core methods include wavefunction-based approaches such as Hartree–Fock, post-Hartree–Fock (MP2, CCSD(T)) and multi-reference techniques, as
Applications span catalysis design, materials science, photochemistry, electrochemistry, drug discovery, and spectroscopy interpretation. Kvantkeemilisi plays a
Challenges include balancing accuracy with computational cost, ensuring reliability across chemical space, and addressing limitations of