Yu Harabuchi

TL;DR: Comparing the calculated results of the SN2 reactions in gas phase and in aqueous solution shows that the contributing orbitals significantly depend on solvent effects and these orbitals can be correctly determined by this theory.

TL;DR: In this paper, the branching reaction of α-methyl-cis-stilbene into its trans-mSB and 4a,4b-dihydrophenanthrene (DHP) forms upon ππ∗ excitation was examined theoretically by exploring the excited-state potential energy surface and using on-the-fly molecular dynamics simulations at the spin-flip time-dependent density functional theory (SF-TDDFT) level of theory.

TL;DR: The semiclassical tunneling method is applied to evaluate the tunneling splitting of tropolone due to the intramolecular proton transfer in the electronic excited state, first time, in a framework of the trajectory on‐the‐fly molecular dynamics (TOF‐MD) approach and it is shown that the tunneled splitting decreases as the bath‐mode energy increases.

TL;DR: The intersystem crossing (ISC) pathways of triplet benzene molecules in a benzene crystal were investigated theoretically and the first reported use of a GP/SC-AFIR calculation using a density functional theory calculation with periodic boundary conditions was reported.

TL;DR: SubMo-GNN as mentioned in this paper proposes a new approach for selecting a subset of diverse molecules from a given molecular list by using two existing techniques studied in machine learning and mathematical optimization: graph neural networks (GNNs) for learning vector representation of molecules and a diverse selection framework called submodular function maximization.