Скачать или смотреть Prof. Katya Pas, Quantum chemistry: quantum effects in our everyday lives

Quantum chemistry had humble beginnings - in 1927 quantum mechanics was applied to chemistry for the first time, to describe the chemical bonds of the hydrogen molecule. Since then, advancements in quantum chemistry has gone hand in hand with advancements in computing. By the 1990s quantum chemistry methods could solve problems from thermodynamics and kinetics of chemical reactions to excited states of biological systems. The arrival of petascale computing has resulted in an explosion of studies to understand the properties of organic, emiconductor and metallic materials used in our everyday life. We now have quantum chemical software that solves the Schrödinger equation for chemical systems consisting of nearly half a million atoms… a mighty achievement almost unthinkable a few decades ago.