Shigeta Y - Search Results

1

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface.

Ohto T, Dodia M, Xu J, Imoto S, Tang F, Zysk F, Kühne TD, Shigeta Y, Bonn M, Wu X, Nagata Y. Ohto T, et al. Among authors: shigeta y. J Phys Chem Lett. 2019 Sep 5;10(17):4914-4919. doi: 10.1021/acs.jpclett.9b01983. Epub 2019 Aug 13. J Phys Chem Lett. 2019. PMID: 31393136 Free PMC article.

2

Theoretical insight into stereoselective reaction mechanisms of 2,4-pentanediol-tethered ketene-olefin [2 + 2] cycloaddition.

Kamiya K, Matsui T, Sugimura T, Shigeta Y. Kamiya K, et al. Among authors: shigeta y. J Phys Chem A. 2012 Feb 2;116(4):1168-75. doi: 10.1021/jp211542m. Epub 2012 Jan 23. J Phys Chem A. 2012. PMID: 22220552

3

Photosubstitution Reaction of cis-[Ru(bpy)₂(CH₃CN)₂]²⁺ and cis-[Ru(bpy)₂(NH₃)₂]²⁺ in Aqueous Solution via Monoaqua Intermediate.

Kayanuma M, Shoji M, Shigeta Y. Kayanuma M, et al. Among authors: shigeta y. J Phys Chem A. 2019 Apr 4;123(13):2497-2502. doi: 10.1021/acs.jpca.8b11399. Epub 2019 Mar 13. J Phys Chem A. 2019. PMID: 30864800

4

Molecular Mechanism for the Actin-Binding Domain of α-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments.

Morita R, Nakano K, Shigeta Y, Harada R. Morita R, et al. Among authors: shigeta y. J Phys Chem B. 2020 Oct 1;124(39):8495-8503. doi: 10.1021/acs.jpcb.0c04623. Epub 2020 Sep 18. J Phys Chem B. 2020. PMID: 32892625

5

Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations.

Morita R, Shigeta Y, Harada R. Morita R, et al. Among authors: shigeta y. J Phys Chem B. 2021 Nov 25;125(46):12712-12717. doi: 10.1021/acs.jpcb.1c07928. Epub 2021 Nov 11. J Phys Chem B. 2021. PMID: 34762438

6

Deciphering the Potential of Multidimensional Carbon Materials for Surface-Enhanced Raman Spectroscopy through Density Functional Theory.

Tang X, Kishimoto N, Kitahama Y, You TT, Adachi M, Shigeta Y, Tanaka S, Xiao TH, Goda K. Tang X, et al. Among authors: shigeta y. J Phys Chem Lett. 2023 Nov 16;14(45):10208-10218. doi: 10.1021/acs.jpclett.3c02962. Epub 2023 Nov 6. J Phys Chem Lett. 2023. PMID: 37930960

7

Why is Dimeric 3D Domain Swapping in Antibody Light Chains Missing from the Solution? Atomistic Insights Mechanisms.

Duan L, Hengphasatporn K, Sakai T, Fujiki R, Yoshida N, Hirota S, Shigeta Y. Duan L, et al. Among authors: shigeta y. J Phys Chem B. 2024 Sep 26;128(38):9086-9093. doi: 10.1021/acs.jpcb.4c03234. Epub 2024 Sep 13. J Phys Chem B. 2024. PMID: 39268801

8

Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([(eta5-C5Me4H)2Zr]2(mu2,eta2,eta2-N2)).

Miyachi H, Shigeta Y, Hirao K. Miyachi H, et al. Among authors: shigeta y. J Phys Chem A. 2005 Oct 6;109(39):8800-8. doi: 10.1021/jp053308r. J Phys Chem A. 2005. PMID: 16834283

9

Multiple proton-transfer reactions in DNA base pairs by coordination of pt complex.

Matsui T, Shigeta Y, Hirao K. Matsui T, et al. Among authors: shigeta y. J Phys Chem B. 2007 Feb 8;111(5):1176-81. doi: 10.1021/jp065727+. J Phys Chem B. 2007. PMID: 17266272

10

Structural origin of copper ion containing artificial DNA: a density functional study.

Matsui T, Miyachi H, Sato T, Shigeta Y, Hirao K. Matsui T, et al. Among authors: shigeta y. J Phys Chem B. 2008 Dec 25;112(51):16960-5. doi: 10.1021/jp8080707. J Phys Chem B. 2008. PMID: 19367866

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