계산양자화학 연구실

Have you ever heard of nonadiabatic chemical reactions? These are reactions that involve transitions between different electronic states. Such transitions can alter the electronic, magnetic, and chemical properties of molecules and materials, opening reaction pathways that are inaccessible on a single electronic state. Nonadiabatic processes are particularly important in transition-metal systems, where multiple electronic states often lie close in energy. The presence of accessible oxidation and spin states allows electron transfer, spin-state transitions, and changes in chemical bonding to become strongly coupled during a reaction. Nature exploits this electronic flexibility in metalloproteins to carry out processes such as electron transfer, bond activation, and energy conversion. Chemists likewise exploit transition-metal complexes, catalysts, and transition-metal oxides to promote a wide range of chemical transformations. Understanding these processes can therefore provide fundamental insight into chemical reactivity and guide the design of new molecules and materials. Because nonadiabatic reactions involve multiple electronic states, they are inherently quantum mechanical and often difficult to understand through conventional chemical intuition. Revealing their mechanisms therefore requires close interplay between theory and experiment. Electronic-structure theory is a central theoretical tool for understanding the electronic and magnetic properties of molecules and materials. Over the past several decades, quantum chemists have developed a wide range of computational methods capable of describing chemical systems with remarkable accuracy. Despite this progress, accurate electronic-structure simulations remain challenging for systems with strong electron correlatio