研究者情報

研究者名 神谷 克政(かみや かつまさ)
研究分野 計算ナノ物性物理/ナノ・バイオ物質の第一原理計算ナノ、という言葉はとても小さなサイズを表す言葉です。「ナノの世界」というと、物質をつくる原子の粒粒が見えるくらい小さな世界です。このような極微の世界(原子レベルの世界)の中で、物質を舞台に起こる様々な現象を、コンピューター・シミュレーションを使って研究しています。例えば、蛋白質などの生体分子やナノテクノロジーで重要な材料を舞台に、原子や電子が振る舞う様子を、ニュートン運動方程式や量子力学の方程式などに基づいてシミュレーションして、それらの機能を研究しています。
研究業績 著書(計3件)(内訳:著書1件、寄稿2件)主な著書

  • Katsumasa Kamiya, Moon Young Yang, Blanka Magyari-Köpe, Yoshio Nishi, and Kenji Shiraishi,
    “Modeling of resistive random access memory (RRAM) switching mechanisms and memory structures”, chapter 8 in “Advances in non-volatile memory and storage technology” of Woodhead Publishing Series in Electronic and Optical Materials: Number 64, Edited by Yoshio Nishi,
    Woodhead Publishing, (Cambridge, UK), in press.

主な寄稿

  • 山口慶太, 大竹朗, 神谷克政, 重田育照, 白石賢二,
    “酸素の化学ポテンシャルデザインに基づくMONOS型メモリーの原子レベルの設計指針”,
    電子情報通信学会技術研究報告, 110, 21-24 (2011).
  • 神谷克政,
    “理論計算によるピコバイオロジー研究”,
    生物物理, 50,218-219 (2010).

 

論文(計50件)(原著論文37件、プロシーディングス13件)

最近の主な原著論文

  • Tomoki Hiramatsu, Takashi Yamauchi, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi, and Takashi Nakayama,
    “First-principles evaluation of penetration energy of metal atom into Si substrate”,
    Japanese Journal of Applied Physics, 53, 058006 (3 pages) (2014.4).
  • Katsumasa Kamiya, Takeshi Baba, Mauro Boero, Toru Matsui, Seiji Negoro, and Yasuteru Shigeta,
    “Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds”,
    The Journal of Physical Chemistry Letters, 5, 1210-1216 (2014.3).
  • Mitsuo Shoji, Kyohei Hanaoka, Yuzuru Ujiie, Wataru Tanaka, Daiki Kondo, Hiroaki Umeda, Yoshikazu Kamoshida, Megumi Kayanuma, Katsumasa Kamiya, Kenji Shiraishi, Yasuhiro Machida, Takeshi Murakawa, and Hideyuki Hayashi,
    “A QM/MMM Study of the L-Threonine Formation Reaction of Threonine Synthase: Implications into the Mechanism of the Reaction Specificity”,
    Journal of the American Chemical Society, (2014.3), 136, 4525-4533.
  • Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano, and Yasuteru Shigeta,
    “A Density Functional Study on pKa of Small Polyprotic Molecules”, International Journal of Quantum Chemistry, DOI: 10.1002/qua.24631.
  • Moon Young Yang, Katsumasa Kamiya, and Kenji Shiraishi,
    “Interstitial oxygen induced Fermi level pinning in the Al2O3-based high-k MISFET with heavy-doped n-type poly-Si gates”,
    AIP Advances, 3, 102113 (7 pages) (2013.10).
  • Katsumasa Kamiya, Moon Young Yang, Blanka Magyari-Kope, Masaaki Niwa, Yoshio Nishi, and Kenji Shiraishi,
    “Vacancy Cohesion-Isolation Phase Transition Upon Charge Injection and Removal in Binary Oxide-Based RRAM Filamentary-Type Switching”, IEEE Transactions on Electron Devices, 60, 3400-3406 (2013).
  • Katsumasa Kamiya and Susumu Okada,
    “Energetics and Electronic Structures of Alkanes and Polyethylene Adsorbed on Graphene”,
    Japanese Journal of Applied Physics, 52, 06GD10 (5 pages) (2013).
  • Katsumasa Kamiya, Moon Young Yang, Takahiro Nagata, Seong-Geon Park, Blanka Magyari-Kope, Toyohiro Chikyow, Keisaku Yamada, Masaaki Niwa, Yoshio Nishi, and Kenji Shiraishi,
    “Generalized mechanism of the resistance switching in binary-oxide-based resistive random-access memories”,
    Physical Review B, 87, 155201 (5 pages) (2013).
  • Katsumasa Kamiya and Susumu Okada,
    “Energetics and Electronic Structures of Alkanes Adsorbed on Carbon Nanotubes”,
    Japanese Journal of Applied Physics, 52, 04CN07 (3 pages) (2013).
  • Katsumasa Kamiya, Moon Young Yang, Seong-Geon Park, Blanka Magyari-Kope, Yoshio Nishi, Masaaki Niwa, and Kenji Shiraishi,
    “ON-OFF switching mechanism of resistive–random–access–memories based on the formation and disruption of oxygen vacancy conducting channels”,
    Applied Physics Letters, 100, 073502 (4 pages) (2012).
  • Katsumasa Kamiya, Yasuhiro Ebihara, Makoto Kasu, and Kenji Shiraishi,
    “Efficient Structure for Deep-Ultraviolet Light-Emitting Diodes with High Emission Efficiency: A First-Principles Study of AlN/GaN Superlattice”,
    Japanese Journal of Applied Physics, 51, 02BJ11 (6 pages) (2012).
  • Katsumasa Kamiya, Toru Matsui, Takashi Sugimura, and Yasuteru Shigeta,
    “Theoretical Insight into Stereoselective Reaction Mechanisms of 2,4-Pentanediol-Tethered Ketene-Olefin [2+2] Cycloaddition”,
    The Journal of Physical Chemistry A, 116, 1168-1175 (2012).
  • Katsumasa Kamiya and Susumu Okada,
    “Geometries and Electronic Structures of Diamond Nanoparticles”,
    Japanese Journal of Applied Physics, 51, 015001-1-015001-5 (2012).
  • Katsumasa Kamiya, Naoto Umezawa, and Susumu Okada,
    “Energetics and electronic structure of graphene adsorbed on HfO2(111): Density functional theory calculations”,
    Physical Review B, 83, 153413 (4 pages) (2011).
  • Katsumasa Kamiya and Susumu Okada,
    “Energetics and electronic structure of encapsulated single-stranded DNA in carbon nanotubes”,
    Physical Review B, 83, 155444 (6 pages) (2011).
  • Katsumasa Kamiya, Keita Yamaguchi, Akira Otake, Yasuteru Shigeta, and Kenji Shiraishi,
    “Efficient Guiding Principle of Highly Scalable MONOS-Type Memories”,
    ECS Transactions, 41, 71-79 (2011).
  • Katsumasa Kamiya, Yasuhiro Ebihara, Kenji Shiraishi, and Makoto Kasu,
    “Structural design of AlN/GaN superlattices for deep-ultraviolet light-emitting diodes with high emission efficiency”,
    Applied Physics Letters, 99, 151108 (3 pages) (2011).
  • Katsumasa Kamiya and Yasuteru Shigeta,
    “First-principles molecular dynamics study on the atomistic behavior of His503 in bovine cytochrome c oxidase”,
    Biochimica et Biophysica Acta, 1807, 1328-1335 (2011).
  • Katsumasa Kamiya, Mauro Boero, Kenji Shiraishi, Atsushi Oshiyama, and Yasuteru Shigeta,
    “Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate—Histidine Amino Acid Residue Pairs”,
    The Journal of Physical Chemistry B, 114, 6567-6578 (2010).
  • Katsumasa Kamiya, Shuji Yamamoto, Kenji Shiraishi, and Atsushi Oshiyama,
    “Significant Change in Electronic Structures of Heme Upon Reduction by Strong Coulomb Repulsion between Fe d Electrons”,
    The Journal of Physical Chemistry B, 113, 6866-6872, (2009).
  • Katsumasa Kamiya, Mauro Boero, Masaru Tateno, Kenji Shiraishi, and Atsushi Oshiyama,
    “Possible Mechanism of Proton Transfer through Peptide Groups in the H-Pathway of the Bovine Cytochrome c Oxidase”,
    Journal of the American Chemical Society, 129, 9663-9673, (2007).
  • Katsumasa Kamiya, Mauro Boero, Masaru Tateno, Kenji Shiraishi, and Atsushi Oshiyama,
    “First-principles Molecular Dynamics Study of Proton Transfer Mechanism in Bovine Cytochrome c Oxidase”,
    Journal of Physics: Condensed Matter, 19, 365220-365227, (2007).
  • Katsumasa Kamiya, Mauro Boero, Kenji Shiraishi, and Atsushi Oshiyama,
    “Enol-to-keto Tautomerism of Peptide Groups”,
    The Journal of Physical Chemistry B, 110, 4443-4450, (2006).
  • Katsumasa Kamiya, Kenji Shiraishi, and Atsushi Oshiyama,
    “Electronic Structures of Polyglycine and Active Sites of Cytochrome c Oxidase”,
    Journal of the Physical Society of Japan, 73, 3198-3208 (2004).

 

国際招待講演(計24件) 

最近の主な招待講演

  • Katsumasa Kamiya, Moon Young Yang, Blanka Magyari-Köpe, Masaaki Niwa, Yoshio Nishi, and Kenji Shiraishi,
    “Theoretical Design of Desirable Stack Structure for Resistive Random Access Memories”,
    224th ECS Meeting, October 2013, Hilton San Francisco, San Francisco, USA.
  • Moon Young Yang, Katsumasa Kamiya, and Kenji Shiraishi,
    “Ab initio modeling of binary-oxide-based nanomaterials for the next generation nonvolatile memory”,
    BIT 3rd annual world congress of nano science and technology, September 2013, Xian, China.
  • Katsumasa Kamiya,
    “Ab initio Modeling of Resistive Random Access Memories”,
    Nonvolatile memory workshop by Consortium of semiconductor advanced research, August 29, Ocean suites, Jeju, Korea.
  • Katsumasa Kamiya and Moon Young Yang,
    “Theoretical proposal of the crystal growth of oxide layered stack structures with memory functions”,
    Collaborative Conference on Crystal Growth,June 2013, Westin Resort and Spa, Cancun, Mexico.
  • Katsumasa Kamiya,
    “First-Principles Studies on Proton Transfer Mechanisms in Cytochrome c Oxidase”,
    2012 International Conference on Small Science,December 2012, Wald Disney World Swan and Dolphin, Orlando FL, USA.
  • Katsumasa Kamiya,
    “On-off Switching Mechanism of Oxide Based ReRAM by First Principle Calculation”,
    NCCAVS Thin Film Users Group, November 2012, SEMI Global Headquarters, San Jose, USA.
  • Katsumasa Kamiya,
    “The Switching Mechanism in ReRAM Devices”,
    2012 Tsukuba Nanotechnology Symposium, July 2012, University of Tsukuba, Ibaraki, Japan.
  • Yasuteru Shigeta and Katsumasa Kamiya,
    “First-principles analysis on proton transport pathways of cytochrome c oxidase”,
    Asian International Symposium -Theoretical Chemistry, Chemoinformatics, Computational Chemistry-, 92nd Annual Meeting of the Chemical Society of Japan, March 2012, Keio University, Kanagawa, Japan.
  • Katsumasa Kamiya, Moon Young Yang, Seong-Geon Park, Blanka Magyari-Kope, Yoshio Nishi, Masaaki Niwa, and Kenji Shiraishi,
    “Universal Theory of ON-OFF Switching Mechanism of RRAM via VO Based Conducting Channels –Guiding Principle for Oxide Based High Quality RRAM-“,
    1st International Workshop on Resistive RAM, October 2011,IMEC, Leuven, Belgium.
  • Katsumasa Kamiya,
    “First-Principles Studies of Functional Units in Bovine Cytochrome c Oxidase”,
    Workshop on Allosteric cooperativity in soluble, membrane bound hemoproteins and related membrane systems, May 2010, University of Bari, Bari, Italy.
  • Yasuteru Shigeta and Katsumasa Kamiya,
    “Energy Compensation Mechanism for Protonation States of a Asp-His Pair at entrance of D pathway in Cytochrome c Oxidase”,
    International Workshop of Metalloprotein Functions, July 2009, University of Hyogo, Hyogo, Japan.
  • Katsumasa Kamiya,
    “A Novel Proton Transfer through Peptide Groups in Proteins”,
    The International Conference on Theory and Applications of Computational Chemistry 2008, September 2008, Songjiang New Century Grand Hotel, Shanghai, China.
  • Katsumasa Kamiya,
    “Quantum Theoretical Approaches to Clarifying Interplay between Atomic Configurations and Electronic Structures of Protein Active Sites in Picobiology”,
    International Symposium on Picobiology, March2008, Center for Advanced Science and Technology, Hyogo, Japan.
  • Katsumasa Kamiya,
    “Atomic Insight into an Uncommon Proton Transfer through Peptide Groups in the H-pathway of Bovine CcO”,
    International Symposium on Biological Application of Vibrational Spectroscopy, March 2007,Center for Advanced Science and Technology, Hyogo, Japan.

外部資金獲得状況

  • 日本学術振興会 若手研究B (平成22年度-平成25年度)、
    「蛋白質環境下におけるアミノ酸のプロトン親和性変化の量子論的解析」、
    研究代表者
卒業研究 研究テーマは学生さん自身の興味等にあわせて相談の上設定します。卒業研究がはじまるまでに学修した力学や電磁気学などの知識を使って、ナノサイエンス・ナノテクノロジー分野の中で、重要で興味深い物質、例えば、生命現象を担うタンパク質や、将来のテクノロジーを担う材料などの性質を研究します。研究手法は、コンピューターによる原子レベルのシミュレーションです。興味のある物質の原子レベルの情報(原子の種類や個数など)をコンピューターに入力することで、コンピューター上に物質を再現することができます。物理学の法則に基づいて、原子レベルで物質を動かしたり、物質を構成する電子の動きを調べたりして、物質の性質を研究します。

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