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Journal of Chemical Theory and Computation
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November 24, 2015
Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method
Yu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, et al.
Journal of Chemical Theory and Computation
|
December 26, 2025
An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy
Ruben Staub, Yu Harabuchi, Carine Seraphim, et al.
The Journal of Physical Chemistry. A
|
September 3, 2014
Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states
Yu Harabuchi, Kristopher Keipert, Federico Zahariev, et al.
Journal of Chemical Theory and Computation
|
April 6, 2016
Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics
Yu Harabuchi, Julien Eng, Etienne Gindensperger, et al.
Chemistry, an Asian Journal
|
October 12, 2021
Carboxylation of a Palladacycle Formed via C(sp<sup>3</sup> )-H Activation: Theory-Driven Reaction Design
Wataru Kanna, Yu Harabuchi, Hideaki Takano, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 16, 2021
Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO<sub>2</sub> : Computational Design, Scope, and Applications
Hiroki Hayashi, Hideaki Takano, Hitomi Katsuyama, et al.
ACS Omega
|
December 20, 2021
Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene
Hideaki Takano, Yong You, Hiroki Hayashi, et al.
The Journal of Physical Chemistry Letters
|
August 14, 2015
Ultrafast Relaxation Dynamics in trans-1,3-Butadiene Studied by Time-Resolved Photoelectron Spectroscopy with High Harmonic Pulses
Ayumu Makida, Hironori Igarashi, Takehisa Fujiwara, et al.
The Journal of Physical Chemistry. A
|
November 2, 2016
Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1'-Dimethylstilbene upon S<sub>0</sub> → S<sub>1</sub> Excitation
Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, et al.
Scientific Reports
|
January 22, 2022
Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
Tomohiro Nakamura, Shinsaku Sakaue, Kaito Fujii, et al.
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Search research articles
Search
Showing results (31-40 of 66) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
November 24, 2015
Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method
Yu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, et al.
Journal of Chemical Theory and Computation
|
December 26, 2025
An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy
Ruben Staub, Yu Harabuchi, Carine Seraphim, et al.
The Journal of Physical Chemistry. A
|
September 3, 2014
Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states
Yu Harabuchi, Kristopher Keipert, Federico Zahariev, et al.
Journal of Chemical Theory and Computation
|
April 6, 2016
Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics
Yu Harabuchi, Julien Eng, Etienne Gindensperger, et al.
Chemistry, an Asian Journal
|
October 12, 2021
Carboxylation of a Palladacycle Formed via C(sp<sup>3</sup> )-H Activation: Theory-Driven Reaction Design
Wataru Kanna, Yu Harabuchi, Hideaki Takano, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 16, 2021
Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO<sub>2</sub> : Computational Design, Scope, and Applications
Hiroki Hayashi, Hideaki Takano, Hitomi Katsuyama, et al.
ACS Omega
|
December 20, 2021
Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene
Hideaki Takano, Yong You, Hiroki Hayashi, et al.
The Journal of Physical Chemistry Letters
|
August 14, 2015
Ultrafast Relaxation Dynamics in trans-1,3-Butadiene Studied by Time-Resolved Photoelectron Spectroscopy with High Harmonic Pulses
Ayumu Makida, Hironori Igarashi, Takehisa Fujiwara, et al.
The Journal of Physical Chemistry. A
|
November 2, 2016
Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1'-Dimethylstilbene upon S<sub>0</sub> → S<sub>1</sub> Excitation
Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, et al.
Scientific Reports
|
January 22, 2022
Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
Tomohiro Nakamura, Shinsaku Sakaue, Kaito Fujii, et al.
Page
of 7