業績（一部、工事中）

2014年4月24日、現在

著書（計3件）（内訳：著書1件、寄稿2件）

1. 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 nonvolotile memory and storage technology (Edited by: Yoshio Nishi)",
Woodhead Publishing Limited (Cambridge, UK), in press.

・寄稿（計2件）

1. 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).

2. 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）（内訳：査読付き原著論文37件、査読付きプロシーディングス13件）

・査読付き原著論文（計37件）

1. 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).

2. 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).

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.

4. 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.

5. 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).

6. Katsumasa Kamiya, Moon Young Yang, Blanka Magyari-Köpe, 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 (2013.10).

7. 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", ECS Transactions, 58, 181-188 (2013.10).

8. 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) (2013.6).

9. Katsumasa Kamiya, Moon Young Yang, Takahiro Nagata, Seong-Geon Park, Blanka Magyari-Köpe, 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) (2013.4).

10. Katsumasa Kamiya and Susumu Okada, "Energetics and Electronic Structures of Alkanes Adsorbed on Carbon Nanotubes", Japanese Journal of Applied Physics, 52, 04CN07 (3 pages) (2013.4).

11. Kyohei Hanaoka, Mitsuo Shoji, Daiki Kondo, Akimasa Sato, Moon Young Yang, Katsumasa Kamiya, and Kenji Shiraishi, "Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II", Journal of Biomolecular Structure and Dynamics, (2013), in press.

12. Moon Young Yang, Katsumasa Kamiya, Blanka Magyari-Köpe, Masaaki Niwa, Yoshio Nishi, and Kenji Shiraishi, "Charge-dependent oxygen vacancy diffusion in Al2O3-based resistive-random-access-memories", Applied Physics Letters, 103, 093504 (4 pages) (2013.8).

13. Moon Young Yang, Katsumasa Kamiya, Takashi Yamauchi, Takashi Nakayama, and Kenji Shiraishi, "Energetics and electron states of Au/Ag incorporated into crystalline/amorphous silicon", Journal of Applied Physics, 114, 063701 (7 pages) (2013).

14. Moon Young Yang, Katsumasa Kamiya, Blanka Magyari-Köpe, Hiroyoshi Momida, Takahisa Ohno, Masaaki Niwa, Yoshio Nishi, and Kenji Shiraishi, "Physical Guiding Principles for High Quality Resistive Random Access Memory Stack with Al2O3 Insertion Layer", Japanese Journal of Applied Physics, 52, 04CD11 (4 pages) (2013.4).

15. Mitsuo Shoji, Kyohei Hanaoka, Akimasa Sato, Daiki Kondo, Moon Young Yang, Katsumasa Kamiya, and Kenji Shiraishi, "Calculation of the Electron Transfer Coupling Matrix Element in Diabatic Reactions", International Journal of Quantum Chemistry, 113, 342-347 (2013.2).

16. Katsumasa Kamiya, Moon Young Yang, Seong-Geon Park, Blanka Magyari-Köpe, 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).

17. 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).

18. 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).

19. Katsumasa Kamiya and Susumu Okada, "Geometries and Electronic Structures of Diamond Nanoparticles", Japanese Journal of Applied Physics, 51, 015001-1-015001-5 (2012).

20. Yasuhiro Ebihara, Kenta Chokawa, Shigenori Kato, Katsumasa Kamiya*, and Kenji Shiraishi, "Intrinsic origin of negative fixed charge in wet oxidation for silicon carbide", Applied Physics Letters, 100, 212110 (3 pages) (2012). (*責任著者)

21. Takashi Sugimura, Eigo Mitani, Takahiro Tei, Tadashi Okuyama, Katsumasa Kamiya, Toru Matsui, and Yasuteru Shigeta, "Temperature-Independent Stereoselectivity in Intramolecular Cycloaddition of Ketene Generated from Diazoester in Solution and in Vapor Phase: How Entropy Term Governs the Selectivity", Bulletin of the Chemical Society of Japan, 85, 504-510 (2012).

22. Takashi Yamauchi, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi, and Takashi Nakayama, "Theoretical study of Si-based ionic switch", Applied Physics Letters, 100, 203506 (4 pages) (2012).

23. Toru Matsui, Takeshi Baba, Katsumasa Kamiya, and Yasuteru Shigeta, "An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data: from amino acids to minimal proteins", Physical Chemistry Chemical Physics, 14, 4181–4187 (2012).

24. 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).

25. 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).

26. 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).

27. 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).

28. 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).

29. Takeshi Baba, Katsumasa Kamiya, Toru Matsui, Naoki Shibata, Yoshiki Higuchi, Tatsuya Kobayashi, Seiji Negoro, and Yasuteru Shigeta, "Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme", Chemical Physics Letters, 507, 157-161 (2011).

30. Yasuhiro Ebihara, Katsumasa Kamiya, Kenji Shiraishi and Atsushi A Yamaguchi, "Intrinsic Origin of the Breakdown of the Quasi-Cubic Approximation in Nitride Semiconductors", Physica Status Solidi (c) 8, 2279-2281 (2011).

31. Keita Yamaguchi, Akira Otake, Katsumasa Kamiya, Yasuteru Shigeta, and Kenji Shiraishi, "Atomistic Design of Guiding Principles for High Quality MONOS Memories -First Principles Study of H and O Incorporation Effects for N Vacancies in SiN Charge Trap Layers-", Japanese Journal of Applied Physics, 50, 04DD05 (5 pages) (2011).

32. 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).

33. 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).

34. 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).

35. 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).

36. 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).

37. 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).

・査読付きプロシーディングス（計13件）

国際招待講演（計24件）

1. 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.

2. 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.

3. Katsumasa Kamiya, "Ab initio Modeling of Resistive Random Access Memories", Nonvolatile memory workshop by Consortium of semiconductor advanced research, August 2013, Ocean suites, Jeju, Korea.

その他（計3件）（内訳：プレス発表3件）

・プレス発表（計2件）

1. 神谷 克政

「神奈川工科大と阪大、筑波大、兵庫県立大、仏Strasbourg大など、人工物質ナイロンオリゴマー分解酵素の反応の仕組みをスパコンで解明」

日経バイオテクONLINE、2014年 4月19日.

2. 神谷 克政

「次世代メモリーの原理解明＝PCなど省エネ化に期待-筑波大など」

時事通信、2012年 12月9日.

3. 神谷 克政

「筑波大、SiC/SiO2材料の境界面に生じる負の電荷の原因を解明」

マイナビニュース、2012年 6月12日.