Zobrazeno 1 - 10
of 36
pro vyhledávání: '"Kyoko Nakada"'
Publikováno v:
The Journal of Physical Chemistry B. 114:12392-12397
The influence of hydrostatic pressure on the partial molar volume (PMV) of the protein apomyoglobin (AMb) was investigated by all-atom molecular dynamics (MD) simulations. Using the time-resolved Kirkwood-Buff (KB) approach, the dynamic behavior of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5fdc9bd1c6854eed26b6c8949a26a201
https://doi.org/10.1021/jp1043267
https://doi.org/10.1021/jp1043267
Publikováno v:
Journal of the Physical Society of Japan. 87:034704
Based on density functional theory with the generalized gradient approximation, we have investigated the geometric and electronic structures of two-dimensional hexagonal covalent networks consisting of oligoacenes and fourfold coordinated hydrocarbon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50c7014d53ef8dd55231af4b84b4d584
https://doi.org/10.7566/jpsj.87.034704
https://doi.org/10.7566/jpsj.87.034704
Publikováno v:
Journal of Mathematical Chemistry. 45:460-470
We propose a series of carbon nanostructures in the shape of tetrapod as a kind of three-dimensional junction for carbon nanotubes. The tetrapod junctions are such open networks that are made of sp2 carbon atoms only, have negative Gaussian curvature
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2dde7af5a07b7c9fc20c2be15dbb7c0f
https://doi.org/10.1007/s10910-008-9419-y
https://doi.org/10.1007/s10910-008-9419-y
Publikováno v:
Chemical Physics Letters. 430:221-226
Intermolecular magnetic interactions through hydrogen bonding of the carboxy group for dimers of allyl, benzyl, and chlorinated benzyl radicals have been investigated as model systems by the ab initio molecular orbital (MO) and density functional the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ecded75ec7d801b6ed991fa23385092
https://doi.org/10.1016/j.cplett.2006.09.004
https://doi.org/10.1016/j.cplett.2006.09.004
Autor:
Michio Kobayashi, Toshihiko Hoshi, Kyoko Nakada, Miki Hasegawa, Shigendo Enomoto, Taro Tamura, Ken-ichi Kumagai
Publikováno v:
Monatshefte f�r Chemie / Chemical Monthly. 135:471-481
Fluoranthene (FA) forms a 1:1 van der Waals complex with benzene in cyclohexane. The 1H NMR spectrum of this complex shows that the FA moiety in the complex state has five kinds of hydrogen atoms and that the 1H NMR peaks assigned to the protons atta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36b20581ba3fe35ec71fa0e4213efc05
https://doi.org/10.1007/s00706-003-0149-3
https://doi.org/10.1007/s00706-003-0149-3
Publikováno v:
Physical review B. 62(15):9896-9899
We report first-principles electronic-structure calculations using local density approximation in density functional theory for hexagonally bonded hetero-sheets ${\mathrm{BNC}}_{x}$ consisting of graphite and boron-nitride strips. We find a class of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ce9613c11fc235d6f842b22bc181c69
https://tsukuba.repo.nii.ac.jp/records/7842
https://tsukuba.repo.nii.ac.jp/records/7842
Publikováno v:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals. 340:389-394
We studied electronic structure of one-dimensional nanographite ribbons with a pair of zigzag edges by performing first-principles calculations within the local density approximation. The edge stat...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c99b538e352c186a863c6cf26bcee96e
https://doi.org/10.1080/10587250008025498
https://doi.org/10.1080/10587250008025498
Publikováno v:
Physical Review B. 59:9858-9861
The existence of the edge states of single-layered H-terminated graphitic ribbons predicted by Nakada et al. [Phys. Rev. B 54, 17 954 (1996)] has been confirmed by first-principles calculations within the framework of the local-density approximation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8c2eb761d1b461d5d69c242ba4d0559
https://doi.org/10.1103/physrevb.59.9858
https://doi.org/10.1103/physrevb.59.9858
Publikováno v:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals. 310:225-230
Graphite fragments on a nanometer scale can present a distinctive edge state depending on the edge shape. By examining the electronic band structure of graphite ribbons within the Pariser-Parr-Popl...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7427143dedd02781eac6144fc8a8b878
https://doi.org/10.1080/10587259808045340
https://doi.org/10.1080/10587259808045340
Publikováno v:
Hyomen Kagaku. 19:35-42
We discuss the n electronic states of a graphite sheet which has topological defects or edges on a nanometer scale. The former is the case that pairs of pentagonal and heptagonal rings are introduced in the hexagonal network of a graphite sheet. In t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a3204a83bdc119f7bd1a731e81c0aa7
https://doi.org/10.1380/jsssj.19.35
https://doi.org/10.1380/jsssj.19.35