56 | December 2021 www.facs.website The main challenge in chemistry is understanding and controlling the movement of atoms, which play a leading role in chemical reactions. In principle, one could predict the movement of atoms by solving the Schrödinger equation, however, which for many-particle systems is too complicated to solve with high accuracy. Thanks to advances in quantum chemical calculation methods, the Schrödinger equation for the motion of electrons is solvable with reasonable accuracy under various approximations. 1 Among the approximation algorithms, the density functional theory (DFT) based on the Kohn-Sham equation is routinely used in calculations of the potential energy surface (PES) for a system of several hundred atoms. Reactivity Prediction Through Quantum Chemical Calculations Satoshi Maeda Satoshi Maeda received his Ph.D. from Tohoku University in 2007. He was a JSPS research fellow in 2007–2010 and was an assistant professor of the Hakubi project at Kyoto University in 2010–2012. In 2012–2017, he served as an assistant professor and an associate professor at Hokkaido University. He is now a full professor at Hokkaido University and the director of WPI-ICReDD. He is also the research director of JST-ERATO “MAEDA Artificial Intelligence in Chemical Reaction Design and Discovery Project.” His research interest is the development of automated reaction path search methods for accelerating chemical reaction discovery. Kimichi Suzuki Kimichi Suzuki received Ph.D. from YokohamaCity University in 2010. After joining the NEDO project as a postdoctoral fellow at AIST, he worked at SUMITOMO Chemical. Co., LTD. Afterwards, he worked at Kyoto University and Hokkaido University. Since 2019, he is a specially appointed associate professor at the Institute for Chemical Reaction Design and Discovery at Hokkaido University. His research interest is development of efficient reaction path search algorithm for large molecular systems and its applications. Yu Harabuchi Yu Harabuchi received his Ph.D. from Hokkaido University, in 2013. In 2013–2016, he was a postdoc at Iowa State University and Hokkaido University. In 2016, he became a JST-PRESTO researcher. Since 2017, he has worked as an Assistant Professor at Hokkaido University. In 2019, he joined WPI-ICReDD, and he joined JST-ERATO, “MAEDA Artificial Intelligence in Chemical Reaction Design and Discovery Project” as a group leader of quantum chemistry group. His research interests focus on theoretical investigations of photoreactions based on a systematic search for non-radiative decay paths, and he works on theoretical analyses and predictions of chemical reactions. Taisuke Hasegawa Taisuke Hasegawa received his bachelor degree in Chemistry at Nagoya University, master degree (2009) and Ph.D. in Chemistry (2011) at Kyoto University. He then worked at Hamburg University, Max Planck Institute for the Structure and Dynamics of Matter (MPSD), Kyoto University, Max Planck Institute for Polymer Research (MPIP), and National Institute for Materials Science (NIMS) as a postdoc. He is currently a specially appointed associate professor at faculty of science, Hokkaido University. His research interests are application of reaction path networks for functional materials and surface chemistry. Tsuyoshi Mita Tsuyoshi Mita obtained his Ph.D. from the University of Tokyo and was a JSPS Postdoctoral Fellow (SPD) at Harvard University. After 10 years as an Assistant Professor at Faculty of Pharmaceutical Sciences, Hokkaido University. In 2019, he joined WPI-ICReDD, Hokkaido University as a Specially Appointed Associate Professor. He is also a group leader in organic chemistry group of JST, ERATO “MAEDA Artificial Intelligence in Chemical Reaction Design and Discovery Project” His current research interests are in the areas of synthetic organic chemistry, organometallic chemistry, medicinal chemistry, and computational chemistry. By Satoshi Maeda, Yu Harabuchi, Taisuke Hasegawa, Kimichi Suzuki, and Tsuyoshi Mita https://doi.org/10.51167/acm00024
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