부산대학교 도서관

Byline: Umberto Raucci; Hayley Weir; Sukolsak Sakshuwong, Department of Management Science and Engineering, Stanford University, Stanford, California, USA; Stefan Seritan; Colton B. Hicks; Fabio Vannucci, Italian Institute of Technology, Genova, Italy; Francesco Rea, Italian Institute of Technology, Genova, Italy; Todd J. Martínez Keywords: interactive quantum chemistry, natural user interfaces, chemical structure recognition, cloud computing, graphical processing units, extended reality Author Notes: Copyright © 2023 by the author(s). This work is licensed under a Creative Commons Attribution 4.0 International License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. See credit lines of images or other third-party material in this article for license information Abstract Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units-accelerated quantum chemistry in the cloud, artificial intelligence-driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.