In this article, it is described how quantum chemistry calculations could contribute to understand the prebiotic chemistry in varieties of key environments including early earth, interstellar space, planetary atmosphere, and so on. Especially, the transition state calculation is a powerful tool in the quantum chemistry to estimate possible reaction pathways. The automatic reaction path search on the potential energy surface could reveal pathways with unknown multiple-step reactions.

  It is noted that surface reactions have significant roles to construct complex organic matters. By the QM/MM method, effects of realistic solvent or mineral surface are included.

  Moreover, to trace the dynamics of molecules, ab initio molecular dynamics (AIMD) is a precise method, and by combining with metadynamics, effective simulations are realized within a limited calculation time.

  Furthermore, recent studies combined with the machine learning have significant potentials to expand the limitation in current methodologies.