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1

A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications

Matsui, Toru, Kitagawa, Yasutaka, Shigeta, Yasuteru, Okumura, Mitsutaka

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2013

2

Quantal cumulant dynamics: General theory

Shigeta, Yasuteru, Miyachi, Hideaki, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 564 KB

english, 2006

3

Theoretical studies on anomalous phases in molecular systems with external field: Possibility of photo-induced superconductivity

Hidemi Nagao, Masaki Mitani, Masamichi Nishino, Yasuteru Shigeta, Yasunori Yoshioka, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 414 KB

english, 1999

4

Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme

Takeshi Baba, Katsumasa Kamiya, Toru Matsui, Naoki Shibata, Yoshiki Higuchi, Tatsuya Kobayashi, Seiji Negoro, Yasuteru Shigeta

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 984 KB

english, 2011

5

Search for the ground states of Ising spin clusters by using the genetic algorithms

Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsuo Shoji, Hiroya Nitta, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 150 KB

english, 2005

6

A density functional study on the p K a of small polyprotic molecules

Baba, Takeshi, Matsui, Toru, Kamiya, Katsumasa, Nakano, Masayoshi, Shigeta, Yasuteru

Journal:

International Journal of Quantum Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 457 KB

english, 2014

7

Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical

Nakamura, Ryota, Shigeta, Yasuteru, Okuno, Katsuki, Hasegawa, Miki, Fukushima, Mayuko, Suzuki, Shuichi, Kozaki, Masatoshi, Okada, Keiji, Nakano, Masayoshi

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 466 KB

english, 2015

8

Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method

Ando, Hiroyuki, Shigeta, Yasuteru, Baba, Takeshi, Watanabe, Chiduru, Okiyama, Yoshio, Mochizuki, Yuji, Nakano, Masayoshi

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 669 KB

english, 2015

9

Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH

Matsui, Toru, Kitagawa, Yasutaka, Okumura, Mitsutaka, Shigeta, Yasuteru

Journal:

Journal of Physical Chemistry A

Année:

2015

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2015

10

[ECS 216th ECS Meeting - Vienna, Austria (October 4 - October 9, 2009)] ECS Transactions - Physics of Nano-contact between Si Quantum Dots and Inversion Layer

Sakurai, Yoko, Nomura, Shintaro, Takada, Yukihiro, Iwata, Jun-ichi, Shiraishi, Kenji, Muraguchi, Masakazu, Endoh, Tetsuo, Shigeta, Yasuteru, Ikeda, Mitsuhisa, Makihara, Katsunori, Miyazaki, Seiichi

Année:

2009

Langue:

english

Fichier:

PDF, 948 KB

english, 2009

11

Dominant role of orbital splitting in determining cathode potential in O 3 NaTMO 2 compounds

Assadi, M. Hussein N., Shigeta, Yasuteru

Journal:

Journal of Power Sources

Année:

2018

Langue:

english

Fichier:

PDF, 1.75 MB

english, 2018

12

Synergetic Effects of Triplet-Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystal for Photon Up-Conversion

Sato, Ryuma, Kitoh-Nishioka, Hirotaka, Kamada, Kenji, Mizokuro, Toshiko, Kobayashi, Kenji, Shigeta, Yasuteru

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 21.83 MB

english, 2018

13

Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: comparison with the experimental results by the recent serial femtosecond crystallography

Shoji, Mitsuo, Isobe, Hiroshi, Shen, Jian-Ren, Suga, Michihiro, Akita, Fusamichi, Miyagawa, Koichi, Shigeta, Yasuteru, Yamaguchi, Kizashi

Journal:

Chemical Physics Letters

Année:

2019

Langue:

english

Fichier:

PDF, 2.70 MB

english, 2019

14

Protein Dynamics and the Folding Degree

Sladek, Vladimir, Harada, Ryuhei, Shigeta, Yasuteru

Journal:

Journal of Chemical Information and Modeling

Année:

2020

Fichier:

PDF, 1.67 MB

2020

15

Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)âImidazole Composite Investigated by Molecular Dynamics

Hori, Yuta, Suetake, Toshiya, Shiota, Yoshihito, Yoshizawa, Kazunari, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro

Journal:

ACS Applied Polymer Materials

Année:

2020

Langue:

english

Fichier:

PDF, 2.27 MB

english, 2020

16

Estimation of Acid Dissociation Constants (p K a ) of N-Containing Heterocycles in DMSO and Transferability of Gibbs Free Energy in Different Solvent Conditions

Hengphasatporn, Kowit, Matsui, Toru, Shigeta, Yasuteru

Journal:

Chemistry Letters

Année:

2020

Fichier:

PDF, 901 KB

2020

17

The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method; è¨ç®åå¦çææ³ã«ããæ°´/ãªã¯ã¿ãã¼ã«åéä¿æ°ã®ç ç©¶;

KODAMA, Koichi, SYAH, Arwan, KAWAGUCHI, Kazutomo, MATSUI, Toru, NAGAO, Hidemi, SHIGETA, Yasuteru

Journal:

Journal of Computer Chemistry Japan

Année:

2019

Fichier:

PDF, 917 KB

2019

18

Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD

Harada, Ryuhei, Yamaguchi, Kota, Shigeta, Yasuteru

Journal:

Journal of Chemical Theory and Computation

Année:

2020

Fichier:

PDF, 3.05 MB

2020

19

Possibility of charge-mediated superconductors in the intermediate region of metal–insulator transitions

Hidemi Nagao, Masaki Mitani, Masamichi Nishino, Yasuteru Shigeta, Yasunori Yoshioka, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 345 KB

english, 1998

20

Theoretical studies on magnetic behavior in clusters by the genetic algorithms

Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 270 KB

english, 2000

21

Theoretical studies on superconducting and other phases: Triplet superconductivity, ferromagnetism, and ferromagnetic metal

Hidemi Nagao, Masamichi Nishino, Yasuteru Shigeta, Yasunori Yoshioka, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 239 KB

english, 2000

22

Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units

Kyohei Yoneda, Prof. Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Dr. Yasuteru Shigeta, Prof. Dr. Takashi Kubo, Dr. Edith Botek, Prof. Dr. Benoît Champagne

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2011

23

Influence of Pt complex binding on the guanine–cytosine pair: A theoretical study

Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 136 KB

english, 2006

24

Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis

Hideaki Miyachi, Yasuteru Shigeta, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 257 KB

english, 2006

25

Quantal cumulant dynamics II: An efficient time-reversible integrator

Yasuteru Shigeta, Hideaki Miyachi, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 371 KB

english, 2007

26

Quantal cumulant dynamics III: A quantum confinement under a magnetic field

Yasuteru Shigeta

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 712 KB

english, 2008

27

Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

Toru Matsui, Takeshi Sato, Yasuteru Shigeta, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 414 KB

english, 2009

28

Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions

Hideaki Miyachi, Toru Matsui, Yasuteru Shigeta, Koichi Yamashita, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 683 KB

english, 2010

29

A Simple scheme for estimating the pKa values of 5-substituted uracils

Toru Matsui, Atsushi Oshiyama, Yasuteru Shigeta

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 378 KB

english, 2011

30

Hybrid QM/MM studies on energetics of malonaldehyde in condensed phase

Yasuteru Shigeta

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 153 KB

english, 2004

31

Optimized effective potential method at finite temperature: An application to superconductivity

Yasuteru Shigeta

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 146 KB

english, 2005

32

Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions

Toru Matsui, Takeshi Sato, Yasuteru Shigeta

Journal:

International Journal of Quantum Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 301 KB

english, 2009

33

Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity

Yasuyuki Nakanishi, Toru Matsui, Yasuteru Shigeta, Yasutaka Kitagawa, Toru Saito, Yusuke Kataoka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 358 KB

english, 2010

34

Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase

Yu Takano, Yasuteru Shigeta, Kenichi Koizumi, Haruki Nakamura

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2012

35

(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2011

Langue:

english

Fichier:

PDF, 806 KB

english, 2011

36

Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2011

Langue:

english

Fichier:

PDF, 102 KB

english, 2011

37

Quantum Phase Dynamics of Interaction between Photon Field and Magnetic System: Effects of Magnetic Quantum Tunnelling

Hidemi Nagao, Masayoshi Nakano, Yasuteru Shigeta, Kizashi Yamaguchi

Journal:

Année:

1999

Langue:

english

Fichier:

PDF, 537 KB

english, 1999

38

Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 524 KB

english, 2010

39

Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters

Nakano, Masayoshi, Minami, Takuya, Fukui, Hitoshi, Kishi, Ryohei, Shigeta, Yasuteru, Champagne, Benoı̂t

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2012

40

Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

Nakano, Masayoshi, Kishi, Ryohei, Yoneda, Kyohei, Inoue, Yudai, Inui, Tomoya, Shigeta, Yasuteru, Kubo, Takashi, Champagne, Benoît

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 3.24 MB

english, 2011

41

Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers

Koizumi, Kenichi, Boero, Mauro, Shigeta, Yasuteru, Oshiyama, Atsushi

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 1.92 MB

english, 2012

42

Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA

Matsui, Toru, Miyachi, Hideaki, Nakanishi, Yasuyuki, Shigeta, Yasuteru, Sato, Takeshi, Kitagawa, Yasutaka, Okumura, Mitsutaka, Hirao, Kimihiko

Journal:

Journal of Physical Chemistry B

Année:

2009

Langue:

english

Fichier:

PDF, 2.97 MB

english, 2009

43

Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition-Metal Systems with Metal–Metal Multiple Bonds

Fukui, Hitoshi, Nakano, Masayoshi, Shigeta, Yasuteru, Champagne, Benoît

Journal:

The Journal of Physical Chemistry Letters

Année:

2011

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2011

44

Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes

Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Shu Minamide, Yudai Inoue, Taishi Yamada, Soichi Ito, Shabbir Muhammad, Yasuteru Shigeta, Takashi Kubo, Benoît Champagne

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 958 KB

english, 2012

45

Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes

Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Shu Minamide, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2012

46

Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes

Kyohei Yoneda, Shu Minamide, Taishi Yamada, Soichi Ito, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2012

47

Qantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters

Yasuteru Shigeta, Tomoya Inui, Takeshi Baba, Katsuki Okuno, Hiroyuki Kuwabara, Ryohei Kishi, Masayoshi Nakano

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 856 KB

english, 2012

48

Density functional studies of the structural variety of the Cu2S2 core of the CuA site

Yu Takano, Orio Okuyama, Yasuteru Shigeta, Haruki Nakamura

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 614 KB

english, 2012

49

First-principles molecular dynamics study on the atomistic behavior of His503 in bovine cytochrome c oxidase

Katsumasa Kamiya, Yasuteru Shigeta

Journal:

Biochimica et Biophysica Acta (BBA) - Bioenergetics

Année:

2011

Langue:

english

Fichier:

PDF, 1.56 MB

english, 2011

50

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal–metal bonded systems

Hitoshi Fukui, Yudai Inoue, Ryohei Kishi, Yasuteru Shigeta, Benoît Champagne, Masayoshi Nakano

Journal:

Chemical Physics Letters

Année:

2012

Langue:

english

Fichier:

PDF, 376 KB

english, 2012