Publications
2025
- A machine learning approach to designing and understanding tough, degradable polyamides
Y. Amamoto, C. Koganemaru, K. Kojio, A. Takahara, S. Yamamoto, K. Okazawa, Y. Tsuji, T. Aritake, and K. Terayama
npj Comput. Mater. 11, 198 (2025).
- Understanding the transition from reversed to conventional conductance decay in single-molecule wires from the effective Hamiltonian and frontier orbital perspective
K. Okazawa, Y. Tsuji, and K. Yoshizawa
Bull. Chem. Soc. Jpn. 98, uoaf040 (2025).
- 分子性液体の新規拡散方程式理論
沖田和也
月刊Precision Medicine 8巻7号 p564-565
- High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM
K. Yagi, K. Gunst, T. Shiozaki, and Y. Sugita
J. Chem. Theory Comput. 21 4016-4029 (2025).
- Fermi resonance in the radiative vibrational cooling dynamics of N2O+
S. Harayama, S. Kuma, N. Kimura, K. C. Chartkunchand, M. Baba, T. Murakami, T. Takayanagi, K. Yagi, T. Yamaguchi, Y. Nakano and T. Azuma
Phys. Rev. A, 111, 032803 (2025).
- Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning
Y.-K. Lei, K. Yagi, and Y. Sugita
J. Chem. Theory Comput. 21, 2695-2711 (2025).
- Gold(I)-Catalyzed [2 + 2] and [3 + 2] Cycloadditions of 1,1-Difluoroallenes with Aldehydes: Switchable Syntheses of Fluorinated Oxetanes and Furans
D. Miyazaki, K. Kudo, Y. Fujiki, N. Watanabe, T. Matsui, J. Ichikawa, and K. Fuchibe
Org. Lett. 27 3807-3812 (2025).
2024
- 非調和性と環境を考慮した生体分子の振動計算
八木清, 杉田有治
生物物理 64, 205-208 (2024).
- Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins
H. Otaki, S. Ishiuchi, M. Fujii, Y. Sugita and K. Yagi
Phys. Chem. Chem. Phys. 26, 9906-9914 (2024).
- Suzuki-Miyaura cross-coupling reaction catalyzed by [R3Si-IPr]Pd complexes: a computational study
T. Matsui, J. Fujiwara, N. Fukaya and V. Ya. Lee
Mendeleev Commun. 34, 1-5 (2024).
- Assessment of the Applicability of the LFC/3D-RISM-SCF Scheme for pKa Prediction in Methanol Solutions
R. Fujiki, T. Matsui, Y. Shigeta, N. Yoshida, H. Nakano
Chemistry Letters, 53, upad09 (2024).