Analysis of dynamical branching mechanisms based on the Reaction Space Projector

Takuro Tsutsumi

Presentation information

Academic Program [Oral B]

02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry » Oral B

[K202-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Thu. Mar 23, 2023 1:30 PM - 3:40 PM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Erik Lötstedt, Nahoko KUROKI

2:20 PM - 2:40 PM

[K202-2pm-03] Analysis of dynamical branching mechanisms based on the Reaction Space Projector

^○Takuro Tsutsumi^1,2, Akifumi Fujita³, Kenichiro Iwata⁴, Yuriko Ono⁵, Tetsuya Taketsugu^1,5 (1. Fac. Sci., Hokkaido Univ., 2. L-Station, Hokkaido Univ., 3. Sch. Sci., Hokkaido Univ., 4. Grad. School Chem. Sci. Eng., Hokkaido Univ., 5. WPI-ICReDD, Hokkaido Univ.)

[Lang.] Japanese

Keywords:Reaction Space Projector, Ab initio molecular dynamics, Reaction path, Dynamical branching, Low-dimensional potential energy landscape