Y
Yu Harabuchi
Researcher at Hokkaido University
Publications - 75
Citations - 1540
Yu Harabuchi is an academic researcher from Hokkaido University. The author has contributed to research in topics: Chemistry & Conical intersection. The author has an hindex of 17, co-authored 59 publications receiving 1053 citations. Previous affiliations of Yu Harabuchi include Reaction Design & National Presto Industries.
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Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
TL;DR: The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum chemical analysis and prediction of the mechanism of chemical reactions as mentioned in this paper, which gives a unique connection from a given transition structure to local minima of the reactant and product sides.
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Implementation and performance of the artificial force induced reaction method in the GRRM17 program
Satoshi Maeda,Yu Harabuchi,Yu Harabuchi,Makito Takagi,Kenichiro Saita,Kimichi Suzuki,Kimichi Suzuki,Tomoya Ichino,Yosuke Sumiya,Kanami Sugiyama,Yuriko Ono +10 more
TL;DR: Investigation of minimum energy structures within the hypersurface in which two different electronic states degenerate, and an interface with the quantum mechanics/molecular mechanics method, are also described.
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Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.
TL;DR: The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions.
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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States
TL;DR: It is concluded that ππ*-excited cis-stilbene propagates primarily toward the twisted structural region due to dynamic effects, with partial branching to the DHP structural region via the flat-surface region around (S1)cis-min.
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Systematic exploration of minimum energy conical intersection structures near the Franck-Condon region.
TL;DR: The present approach combines the seam model function approach with the recently proposed single-component artificial force induced reaction method to find MECIs systematically, and requires neither a Hessian nor a derivative coupling vector.