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Kiyoshi Yagi

Showing results (11-20 of 65) with videos related to

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The Journal of Chemical Physics|December 5, 2012
Optimized coordinates for anharmonic vibrational structure theoriesKiyoshi Yagi, Murat Keçeli, So Hirata
The Journal of Physical Chemistry. B|May 20, 2026
Deciphering Infrared Difference Spectra of Bovine Rhodopsin in the Amide I Region by Localized Anharmonic Vibrational CalculationsNao Matsuyama, Kota Katayama, Kiyoshi Yagi
The Journal of Chemical Physics|July 24, 2010
First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximationMurat Keçeli, So Hirata, Kiyoshi Yagi
The Journal of Physical Chemistry Letters|August 15, 2025
Hyper-Raman Spectra in Solution Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation TheoryKayo Suda, Kiyoshi Yagi, Daisuke Yokogawa
Journal of Chemical Theory and Computation|March 11, 2025
Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual LearningYao-Kun Lei, Kiyoshi Yagi, Yuji Sugita
The Journal of Chemical Physics|June 3, 2024
Learning QM/MM potential using equivariant multiscale modelYao-Kun Lei, Kiyoshi Yagi, Yuji Sugita
Journal of the American Chemical Society|May 25, 2006
Unidirectional electronic ring current driven by a few cycle circularly polarized laser pulse: quantum model simulations for Mg-porphyrinIngo Barth, Jörn Manz, Yasuteru Shigeta, et al.
Current Opinion in Structural Biology|September 30, 2021
Weight average approaches for predicting dynamical properties of biomoleculesKiyoshi Yagi, Suyong Re, Takaharu Mori, et al.
Journal of Chemical Theory and Computation|April 2, 2025
High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QMKiyoshi Yagi, Klaas Gunst, Toru Shiozaki, et al.
ACS Omega|February 9, 2026
Effect of Nucleating Agent on Crystallization of Poly[(<i>R</i>)‑3-hydroxybutyrate-<i>co</i>-(<i>R</i>)‑3-hydroxyhexanoate]Masahiro Fujita, Noboru Ohta, Kiyoshi Yagi, et al.
Pageof 7

Showing results (11-20 of 65) with videos related to

Sort By:
Pageof 7
The Journal of Chemical Physics|December 5, 2012
Optimized coordinates for anharmonic vibrational structure theoriesKiyoshi Yagi, Murat Keçeli, So Hirata
The Journal of Physical Chemistry. B|May 20, 2026
Deciphering Infrared Difference Spectra of Bovine Rhodopsin in the Amide I Region by Localized Anharmonic Vibrational CalculationsNao Matsuyama, Kota Katayama, Kiyoshi Yagi
The Journal of Chemical Physics|July 24, 2010
First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximationMurat Keçeli, So Hirata, Kiyoshi Yagi
The Journal of Physical Chemistry Letters|August 15, 2025
Hyper-Raman Spectra in Solution Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation TheoryKayo Suda, Kiyoshi Yagi, Daisuke Yokogawa
Journal of Chemical Theory and Computation|March 11, 2025
Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual LearningYao-Kun Lei, Kiyoshi Yagi, Yuji Sugita
The Journal of Chemical Physics|June 3, 2024
Learning QM/MM potential using equivariant multiscale modelYao-Kun Lei, Kiyoshi Yagi, Yuji Sugita
Journal of the American Chemical Society|May 25, 2006
Unidirectional electronic ring current driven by a few cycle circularly polarized laser pulse: quantum model simulations for Mg-porphyrinIngo Barth, Jörn Manz, Yasuteru Shigeta, et al.
Current Opinion in Structural Biology|September 30, 2021
Weight average approaches for predicting dynamical properties of biomoleculesKiyoshi Yagi, Suyong Re, Takaharu Mori, et al.
Journal of Chemical Theory and Computation|April 2, 2025
High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QMKiyoshi Yagi, Klaas Gunst, Toru Shiozaki, et al.
ACS Omega|February 9, 2026
Effect of Nucleating Agent on Crystallization of Poly[(<i>R</i>)‑3-hydroxybutyrate-<i>co</i>-(<i>R</i>)‑3-hydroxyhexanoate]Masahiro Fujita, Noboru Ohta, Kiyoshi Yagi, et al.
Pageof 7