計算材料学センター - 初めての方へ

.研究内容概要

 

1.  シミュレーション研究による透明電極向けインジウム使用量低減技術開発

東北大学金属材料研究所　T. M. Inerbaev，佐原亮二，水関博志，

川添良幸

東北大学多元物質科学研究所　蟹江澄志，村松淳司，中村　崇

 

2.  レーザー蒸発法によるテトラヨウ化シランの重合

東北大学金属材料研究所　高橋まさえ，菊地英樹，川添良幸

東北大学学際科学国際高等研究センター　粕谷厚生，Dmytruk Andriy

東北大学多元物質科学研究所　渡辺　明

 

3.  feramコードによるBaTiO₃強誘電体薄膜キャパシターのヒステリシス・ループの分子動力学計算

東北大学金属材料研究所　西松　毅，川添良幸

 

4. ホウ化物の弾性特性に関する理論研究

東北大学金属材料研究所　佐原亮二，宍戸統悦，野村明子，

中嶋一雄，川添良幸

神奈川大学工学部　工藤邦男

国士舘大学工学部　岡田　繁

Dr. Vijay Kumar Foundation, Chennai, India　Vijay Kumar

 

5. An Atomistic Level Description and Design of Nanomaterials by Ab initio Calculations

IMR, Tohoku University　R.V. Belosludov, H. Mizuseki, Y. Kawazoe

Dr. Vijay Kumar Foundation, Chennai, India　Vijay Kumar

Center for Interdisciplinary Research, Tohoku University　A. Katsuya

University of Minnesota Duluth, USA　V. Nemykin, R. G. Hadt

 

6. Transport Properties of Doped SWNT

IMR, Tohoku University　R. V. Belosludov, S. U. Lee, H. Mizuseki,

T. Takenobu, Y. Iwasa and Y. Kawazoe

 

7. Accurate Description of the Physical and Chemical Properties of Hydrogen

   Hydrates: Possible Application as Energy Storage

Institute of Inorganic Chemistry, SB RAS, Novosibirsk, Russia

V. R. Belosludov, O.S. Subbotin

IMR, Tohoku University　R. V. Belosludov, H. Mizuseki and Y. Kawazoe

 

8. Controlled Release of Cisplatin Using Cyclodextrin

IMR, Tohoku University　A. Suvitha, R. V. Belosludov, M. Takahashi and

Y. Kawazoe

 

9. Computational Study of Oligomeric Hematoporphyrin “Photosensitizer”

IMR, Tohoku University　A. Suvitha, R. V. Belosludov, H. Mizuseki and

Y. Kawazoe

 

10. Electronic and Optical Properties of the Al₂O₃ Doped SiO₂

IMR, Tohoku University　Yong Yang, Masae Takahashi, Hiroshi Abe and

Yoshiyuki Kawazoe

 

11. Electron Transport Properties of CNT-Zn_x-CNT (x=10,20,30) 1D Heterojunctions

   from First-Principles Calculations

IMR, Tohoku University　Mohammad Khazaei, Sang Uck Lee and

Yoshiyuki Kawazoe

G-COE Laboratory, Dep. of Applied Chemistry, Graduate School of

Engineering, Tohoku University　Fabio Pichierri

 

12. Magnetic Phase Stability and Spin-Dependent Transport in CeNi₄M (M = Sc, Ti, V,

   Cr, Mn, Fe, and Co) : A First-Principles Study

IMR, Tohoku University　M. S. Bahramy, P. Murugan and Y. Kawazoe

 

13. First Principles Calculation Study on Catalytic Reaction for Fuel Cells

Development and Technology Division, Hitachi Maxell, Ltd.

Susumu Imai, Norio Ota

IMR, Tohoku University　P. Murugan, Yoshiyuki Kawazoe

Dr. Vijay Kumar Foundation, Chennai, India　Vijay Kumar

 

14. Electron Transport of Carbon Nanotubes at Finite Temperature

IMR, Tohoku University　 Narjes Gorjizadeh, Yoshiyuki Kawazoe

Dep. of Mechanical and Materials Engineering, Wright State University,

Dayton, USA 　Amir A. Farajian

 

15. The Role of Aromaticity and the π-Conjugated Framework in Multiporphyrinic

   Systems as Single-Molecule Switches

IMR, Tohoku University　Sang Uck Lee, Rodion V. Belosludov,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

16. Designing Nanogadget by Capped Carbon Nanotubes for Nanoelectronic Device:

   Control of Electron Transport Characteristic through Nitrogen Doping

IMR, Tohoku University　Sang Uck Lee, Rodion V. Belosludov,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

17. Electron Transport through Carbon Nanotube Intramolecular Heterojunction with Peptide Linkage

IMR, Tohoku University　Sang Uck Lee, Mohammad Khazaei,

Yoshiyuki Kawazoe

G-COE Laboratory, Dep. of Applied Chemistry, Graduate School of

Engineering, Tohoku University　Fabio Pichierri

 

18. ビリアル定理を遵守する高精度第一原理計算によるフント第一、第二則の

   解釈および電子相関の研究

東北大学金属材料研究所 小山田隆行，本郷研太，川添良幸，安原　洋

 

19. ホスファアレン二量化反応機構の理論的研究

東北大学金属材料研究所　廣瀬大輔，高橋まさえ，川添良幸

東北大学大学院理学研究科　伊藤繁和

 

20. Hydrogenated Fullerenes of Silicon, Germanium, and Tin

Dr. Vijay Kumar Foundation, Chennai, India　Vijay Kumar

IMR, Tohoku University　Yoshiyuki Kawazoe

 

21. Sandwich Molecules Comprising of Transition Metal Layer between Large

   Aromatic Hydrocarbons

University of California, Berkeley, USA Michael R Philpott

IMR, Tohoku University　Yoshiyuki Kawazoe

 

22. ナノミクロ制御物質科学：新規な構造と機能の創成

横浜国立大学工学部　大野かおる，石井　聡，田中正俊，武田　淳

東北大学金属材料研究所　川添良幸，水関博志，佐原亮二

 

23. Effects of Strain on the Dissociation Energetics and Kinetics of Sb₄ on Ge(001)

Institute of Physics, Chinese Academy of Sciences, Beijing, China

Jian-Tao Wang, E. G. Wang, Ding-Sheng Wang

Dep. of Physics, University of Nevada, Las Vegas, Nevada, USA　C. F. Chen

IMR, Tohoku University　H. Mizuseki and Y. Kawazoe

 

24. Stabilization of Planar Tetracoordinate Silicon: A New Building Block for

   Conjugated Si -Containing Systems

Budapest University of Technology and Economics, Budapest, Hungary

D. Szieberth

IMR, Tohoku University　M. Takahashi and Y. Kawazoe

 

25. Thermocapillary Convection of Liquid Bridge in Magnetic Field

Dep. of Engineering Mechanics, Chongqing University, Chongqing, China

Z. Zeng, Z. B. Chen

IMR, Tohoku University　H. Mizuseki and Y. Kawazoe

 

26. Design of Janus Nanoparticles for Multifunctionalities

Dep. of Advanced Materials and Nanotechnology, Peking University, China

Qiang Sun

Dep. Physics, Virginia Commonwealth University, Richmond, USA

Qian Wang, Puru Jena

IMR, Tohoku University　Y. Kawazoe

 

27. First-Principles Study of Magnetic Properties in TM-Doped ZnO

Dep. Physics, Virginia Commonwealth University, Richmond, USA

Qian Wang, Qiang Sun, Puru Jena

IMR, Tohoku University　Y. Kawazoe

 

28. Gate-Induced Switching and Negative Differential Resistance in a Single-Molecule

   Transistor: Emergence of Fixed and Shifting States with Molecular Length

Dep. of Mechanical Eng. and Mater. Sci., Rice Univ., Houston, Texas, U.S.A.

A. A. Farajian, B. I. Yakobson

IMR, Tohoku University　R. V. Belosludov, H. Mizuseki, Y. Kawazoe

Advanced Res. Lab, Hitachi Ltd., Hatoyama, Saitama, Japan　T. Hashizume

 

29. A Density-Functional Study on the Adsorption of Aromatic Amino Acids on

   Graphene and SWCNT.

Bhabha Atomic Research Centre, Mumbai, INDIA

Chiranjib Majumder, C. Rajesh

IMR, Tohoku University　Y. Kawazoe

 

30.  Ab Initio Calculation of Ga_mAs_n and NiO Clusters

National University of Singapore　Yuan Ping Feng, Jun Ding

IMR, Tohoku University　Yoshiyuki Kawazoe

 

31. Non-Cage Structures of A_u16 Cluster

Dep. Physics, Virginia Commonwealth University, Richmond, USA

Gang Chen, Qiang Sun, Qian Wang, Puru Jena

IMR, Tohoku University　 Yoshiyuki Kawazoe

 

32. First-Principles Study of Length Dependence of Conductance in Alkanedithiols

Dep. of Physics, Fudan University, Shanghai, China　Y. X. Zhou, F. Jiang,

H. Chen

IMR, Tohoku University　R. Note, H. Mizuseki and Y. Kawazoe

 

33. First Principle Study of Domain Matching Epitaxy Growth of AlN (0001) on

   Si(111) heterointerface

Hanoi university of Technology, Institute of Engineering Physics, Dep. of

Theoretical Physics, Hanoi, Vietnam　Vu Ngoc Tuoc

 

34. 第一原理分子動力学法によりビーライト(C₂S)の結晶構造解析

秋田工業高等専門学校　桜田良治

Rice University, Houston, Texas, U.S.A.　Abhishek Kumar Singh

太平洋セメント株式会社　鵜沢正美

東北大学金属材料研究所　川添良幸

 

35. 金属クラスターと分子との反応

豊田工業大学　市橋正彦，近藤　保

東北大学金属材料研究所　川添良幸

 

36. 並列アルゴリズムによるナノクラスター最安定構造の探索

弘前大学理工学部電子情報工学科　種田晃人

東北大学金属材料研究所　川添良幸

 

37. 凝縮系中のナノ構造微細制御による機能発現

山口大学メディア基盤センター　赤井光治

山口大学大学院理工学研究科　仙田康浩，嶋村修二

山口東京理科大学基礎工学部　古賀健治

宇部工業高等専門学校　高木英俊

放送大学山口学習センター　松浦　満

東北大学金属材料研究所　川添良幸

 

38. 高圧力下における結晶構造予測

独立行政法人理化学研究所・中央研究所　飯高敏晃

筑波大学大学院・数理物質科学研究科　重田育照

東北大学金属材料研究所　川添良幸

 

39. 第一原理計算による籠状シルセスキオキサン(POSS)の熱的安定性の研究

株式会社積水インテグレーテッドリサーチ　阿部　弘

東北大学金属材料研究所　野手竜之介，高橋まさえ，川添良幸

 

40. グラフェンアドアトムの凝集ならびに陽電子寿命の理論的予測

金沢大学大学院自然科学研究科　斎藤峯雄

東北大学金属材料研究所　川添良幸

 

41. 炭素系物質におけるノンコリニア磁性

金沢大学大学院自然科学研究科　石井史之

東北大学金属材料研究所　川添良幸

 

42. Terahertz Birefringence of β-BaB₂O₄ Crystal for Parametric Device

Osaka Univ.　Shigeki Saito, Elmer Estacio, Tomoharu Nakazato,

Yusuke Furukawa, Nobuhiko Sarukura

The Grad. Univ. for Adv. Studies　Marilou Cadatal, Minh Hong Pham,

Carlito Ponseca Jr.

IMR, Tohoku University　Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

43. 遷移金属クラスターの非稠密構造と水素吸着

株式会社コーデック　，長内弘喜

Dr. Vijay Kumar Foundation, Chennai, India　Vijay Kumar

東北大学金属材料研究所　川添良幸

 

44. O(N)大規模第一原理計算によるグラフェン表面上における白金族クラスターの研究

アクセルリス株式会社　森里嗣生

東北大学金属材料研究所　川添良幸

 

45. 非対称超伝導ネットワークにおける渦糸の運動のラチェット効果

大阪府立大学大学院工学研究科数理工学　加藤　勝

大阪府立工業高等専門学校　佐藤　修

 

46. ナノサイズのd-波超伝導体の数値シミュレーション

大阪府立大学大学院工学研究科数理工学分野　末松久孝

大阪府立大学大学院工学研究科数理工学分野　加藤　勝

日本原子力研究開発機構システム計算科学センター　町田昌彦

東北大学金属材料研究所　小山富男

大阪府立大学大学院工学研究科電子物理工学分野　石田武和

 

47. 超伝導ネットワークの磁束状態

大阪府立工業高等専門学校　佐藤　修

 

48. SiおよびGe単結晶二次曲面変形挙動の有限要素解析

東北大学金属材料研究所　森下浩平，中嶋一雄

 

49. 太陽電池用シリコンバルク多結晶の融液成長過程における多結晶組織とせ

   ん断ひずみとの関係

東北大学金属材料研究所　高橋　勲，宇佐美徳隆，沓掛健太朗，

森下浩平，藤原航三，中嶋一雄

 

50. Pd₄₀Ni₄₀P₂₀金属ガラスの原子構造

東北大学金属材料研究所　藤田武志，陳　明偉

Dr. Vijay Kumar Foundation, Chennai, India　Vijay Kumar

宮城工業高等専門学校　今野一弥，松浦　真

 

51. 有限要素法によるNb₃Sn複合超伝導線の事前曲げ歪効果の三次元解析

岡山大学自然科学研究科　村瀬　暁，延原正彦，金　錫範，七戸　希

東北大学金属材料研究所　淡路　智，小黒英俊，西島　元，渡辺和雄

高エネルギー加速器研究機構　和気正芳

 

52. GaN/サファイヤ系ヘテロ構造における残留熱応力解析

東北大学学際科学国際高等研究センター

後藤裕輝，，八百隆文

 

53. 自己組織化単分子膜による有機電界効果トランジスタの閾値制御

東北大学金属材料研究所　下谷秀和，竹延大志，岩佐義宏

セイコーエプソン株式会社　西川尚男

 

54. 融液内三次元非定常熱対流を考慮したCZ 炉総合熱解析

大阪府立大学大学院工学研究科　塚田隆夫

独立行政法人物質・材料研究機構光材料センター　島村清史

東北大学金属材料研究所　宍戸統悦

 

55. 第一原理計算による有機分子修飾セリアナノ粒子の研究

東北大学多元物質科学研究所　伊藤正寛

東北大学金属材料研究所　川添良幸

 

.原著論文

 

＜2007年＞

1. Ab initio Study of Structural Stability of Mo-S Clusters and Size Specific

  Stoichiometries of Magic Clusters

J. Phys. Chem. A, 111 (2007) pp.2778-2782

P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe and Norio Ota

 

2. Field Emission Signature of Pentagons at Carbon Nanotube Caps

J. Phys. Chem. C, 111 (2007) pp.6690-6693

Mohammad Khazaei, Kenneth A. Dean, Amir A. Farajian and

Yoshiyuki Kawazoe

 

3. Hydrogenated Caged Clusters of Si, Ge, and Sn and Their Endohedral Doping with

  Atoms: Ab initio Calculations

Phys. Rev. B, 75 (2007) pp.15542501-15542511

Vijay Kumar and Yoshiyuki Kawazoe

 

4. Monte Carlo Calculation of Second and Third Virial Coefficients of Small-Scale

  Comb Polymers on Lattice

J. Chem. Phys., 126 (2007) pp.1549011-1549017

Kazuhito Shida, Atsuo Kasuya, Kaoru Ohno, Yoshiyuki Kawazoe and

Yo Nakamura

 

5. Excess Polarizabilities Upon Excitation from the Ground State to the First

  Dipole-Allowed Excited State of Diphenylpolyenes

Int. J. Quantum Chem., 107[10] (2007) pp.2006-2014

J. F. Ye, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe

 

6. Quantum Length Dependence of Conductance in Oligomers: First-Principles

  Calculations

Phys. Rev. B, 75[24] (2007) pp.2454071-2454076

Y. X. Zhou, F. Jiang, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe

 

7. Electrical Properties and Colossal Electroresistance of Heteroepitaxial

  SrRuO₃/SrTi_1-xNb_xO₃ (0.0002 ≤ x ≤ 0.02) Schottky Junctions

Phys. Rev. B, 75[16] (2007) pp.1651011-1651017

T. Fujii, M. Kawasaki, A. Sawa, Y. Kawazoe, H. Akoh and Y. Tokura

 

8. Theoretical Investigation of Stable Structures of Ge₆ Clusters with Various Negative Charges

J. Jpn. Inst. Metals., 71[6] (2007) pp.534-538 (in Japanese)

Hideki Kikuchi, Masae Takahashi and Yoshiyuki Kawazoe

 

9. Ab-Initio Study of Hyperfine Structure of M₇ (M=Li, Na, K, Cu and Ag) Clusters,

  Using All-Electron Mixed-Basis Method

Mater. Trans., 48[7] (2007) pp.1883-1885

Mohammad Saeed Bahramy and Yoshiyuki Kawazoe

 

10. CO Oxidation Process on Pt-M(111) Alloys (M = Ru, Sn): An ab initio Study

Mater. Trans., 48[7] (2007) pp.1907-1912

Toshiaki Oka, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

11. Photodissociation Spectroscopy of the Chromium Trimer Ion

Eur. Phys. J. D, 43 (2007) pp.23-26

T. Majima, K. Tono, A. Terasaki, Y. Kawazoe and T. Kondow

 

12. Formation and Atomic Structure of Boron Nitride Nanotubes with a Cup-Stacked Structure

Solid State Commun., 143 (2007) pp.331-336

Takeo Oku, Naruhiro Koi, Katsuaki Suganuma, Rodion V. Belosludov and

Yoshiyuki Kawazoe

 

13. Computational Design of a Rectifying Diode Made by Interconnecting Carbon

   Nanotubes with Peptide Linkages

J. Phys. Chem. C, 111 (2007) pp.12175-12180

Mohammad Khazaei, Sang Uck Lee, Fabio Pichierri and Yoshiyuki Kawazoe

 

14. Pseudopotential Hyperfine Calculations Through Perturbative Core-Level

   Polarization

Phys. Rev. B, 76 (2007) pp.0351241-0351249

Mohammad Saeed Bahramy, Marcel H. F. Sluiter and Yoshiyuki Kawazoe

 

15. Assembling Nanowires from Mo-S Clusters and Effects of Iodine Doping on

   Electronic Structure

Nano Lett., 7[8] (2007) pp.2214-2219

P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe and Norio Ota

 

16. Quantum-Chemical Design of Covalent Linkages for Interconnecting Carbon

   Nanotubes

Mater. Trans., 48[8] (2007) pp.2148-2151

Fabio Pichierri, Mohammad Khazaei and Yoshiyuki Kawazoe

 

17. High Temperature Ferromagnetism in Fe-Doped ZnO: a Density Functional Investigation

Mater. Trans., 48[8] (2007) pp.2119-2122

D. Karmakar, I. Dasgupta, G. P. Das and Yoshiyuki Kawazoe

 

18. Modeling the Self-Preservation Effect in Gas Hydrate/Ice Systems

Mater. Trans., 48[8] (2007) pp.2114-2118

O. S. Subbotin, V. R. Belosludov, T. Ikeshoji, E. N. Brodskaya,

E. M. Piotrovskaya, V. Sizov, R. V. Belosludov and Y. Kawazoe

 

19. Detection of OH Stretching Mode of CH₃OH Chemisorbed on Ni₃⁺ and Ni₄⁺ by

   Infrared Photodissociation Spectroscopy

J. Phys. Chem. A, 111[31] (2007) pp.7664-7669

Shinichi Hirabayashi, Ryuji Okawa, Masahiko Ichihashi, Tamotsu Kondow

and Yoshiyuki Kawazoe

 

20. Gate-induced Switching and Negative Differential Resistance in a Single-molecule

   Transistor: Emergence of Fixed and Shifting States with Molecular Length

J. Chem. Phys., 127 (2007) pp.0249011-0249015

A. A. Farajian, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, T. Hashizume and

B. I. Yakobson

 

21. Ferroelectric Phase Transitions in Ultrathin Films of BaTiO₃

Phys. Rev. Lett., 99 (2007) pp.0776011-0776014

Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare

 

22. Ab initio Studies of Structural, Elastic, and Electronic Properties of RRh₃Bx (R=Sc,

   Y, La, and Ce)

Appl. Phys. Lett., 91 (2007) pp.0819011-0819013

Hidenobu Kojima, Ryoji Sahara, Toetsu Shishido, Akiko Nomura,

Kunio Kudou, Shigeru Okada, Vijay Kumar, Kazuo Nakajima and

Yoshiyuki Kawazoe

 

23. First-Principles Study of Magnetic Properties in V-Doped ZnO

Appl. Phys. Lett., 91 (2007) pp.0631161-0631163

Qian Wang, Qiang Sun, Puru Jena, Zheng Hu, R. Note and Y. Kawazoe

 

24. First-Principles Study of the Structural, Electronic, and Elastic Properties of

   RRh₃B_xC_1-x (R=Sc and Y)

Phys. Rev. B, 76 (2007) pp.0241051-0241059

Ryoji Sahara, Toetsu Shishido, Akiko Nomura, Kunio Kudou, Shigeru Okada,

Vijay Kumar, Kazuo Nakajima and Yoshiyuki Kawazoe

 

25. Entropic and Conformational Study of Isolated Double-Tethered Chains by

   Three-Dimensional Lattice Simulations

Physica A, 382 (2007) pp.405-414

Kazuhito Shida, Atsuo Kasuya and Yoshiyuki Kawazoe

 

26. Ab initio Study of Single-Molecule Rotation Switch Based on Nonequilibrium Green’s Function Theory

J. Chem. Phys., 127 (2007) pp.0841071-0841076

Y. Y. Liang, F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki and

Y. Kawazoe

 

27. Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity

   in Metal Cluster Interaction over Oxide Surface

Mater. Trans., 48[8] (2007) pp.2152-2158

Abhijit Chatterjee and Yoshiyuki Kawazoe

 

28. Chemical Bonding in Metal Sandwich Molecules MnR₂ with R=Pyrene C₁₆H₁₀ and Tetracene C₁₈H₁₂

Chem. Phys., 337 (2007) pp.55-67

Michael R. Philpott and Yoshiyuki Kawazoe

 

29. Control of Electron Transport by Manipulating the Conjugated Framework

J. Phys. Chem. C, 111 (2007) pp.15397-15403

Sang Uck Lee, Rodion V. Belosludov, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

30. Proposed Design Principle of Fluoride-based Materials for Deep Ultraviolet Light

   Emitting Devices

Opt. Mater., 30 (2007) pp.15-17

Nobuhiko Sarukura, Hidetoshi Murakami, Elmer Estacio, Shingo Ono,

Riadh El Ouenzerfi, Marilou Cadatal, Takeshi Nishimatsu, Noriaki Terakubo,

Hiroshi Mizuseki, Yoshiyuki Kawazoe, Akira Yoshikawa and Tsuguo Fukuda

 

31. Silicon Subiodide Clusters

J. Nanosci. Nanotechnol., 7 (2007) pp.3788-3791

Andriy Dmytruk, Yeon-Su Park, Atsuo Kasuya, Hideki Kikuchi,

Masae Takahashi, Yoshiyuki Kawazoe and Akira Watanabe

 

32. Molten Metal Flux Growth and Study of Properties and Chemical State of a New

   Compound PrRh_4.8B₂

J. Flux Growth, 2[2] (2007) pp.87-92

Toetsu Shishido, Masaoki Oku, Shigeru Okada, Naoyuki Nogi,

Tadaaki Amano, Junhua Ye, Takao Mori, Masahiko Tanaka,

Kiyoshi Shimamura, Akira Yoshikawa, Ryoji Sahara, Kunio Yubuta,

Vijay Kumar, Akiko Nomura, Takamasa Sugawara, Shin-ichiro Tozawa,

Kazuo Obara, Naofumi Ohtsu, Koichi Hayashi, Kozo Fujiwara,

Noritaka Usami, Shigemi Kohiki, Katsuya Teshima, Shuji Oishi,

Yoshiyuki Kawazoe and Kazuo Nakajima

 

33. Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent

   Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using

   Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum

   Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain

   Experimental Controversies?

J. Phys. Chem. A, 111[50] (2007) pp.12901-12913

Victor N. Nemykin, Ryan G. Hadt, Rodion V. Belosludov, Hiroshi Mizuseki

and Yoshiyuki Kawazoe

 

34. Facile [3+2] Dimerization and Formal Dehydrogenative Coupling Mode of a

   Cyanophenylphosphaallene

Tetrahedron, 63 (2007) pp.10246-10252

Shigekazu Ito, Sou Hashino, Noboru Morita, Masaaki Yoshifuji,

Daisuke Hirose, Masae Takahashi and Yoshiyuki Kawazoe

 

35. Bonding and Magnetism in Transition Metal Sandwich Structures with the

   Aromatic Hydrocarbon Coronene C₂₄H₁₂ Outer Layers

Chem. Phys., 342 (2007) pp.223-235

Michael R. Philpott and Yoshiyuki Kawazoe

 

36. Laser-Induced Polymerization of SiI₄

Chem. Phys. Lett., 450 (2007) pp.1-5

Masae Takahashi, Hideki Kikuchi, Yoshiyuki Kawazoe, Andriy Dmytruk,

Atsuo Kasuya and Akira Watanabe

 

37. Size-dependent Magnetism and Spin-Glass Behavior of Amorphous NiO Bulk,

   Clusters, and Nanocrystals: Experiments and First-Principles Calculations

Phys. Rev. B, 76 (2007) pp.2244021-2244025

J. B. Yi, J. Ding, Y. P. Feng, G. W. Peng, G. M. Chow, Y. Kawazoe,

B. H. Liu, J. H. Yin and S. Thongmee

 

38. A Global Analysis of Heat Transfer in the CZ Crystal Growth of Oxide: Recent

   Developments in the Model

J. Cryst. Growth, 303 (2007) pp.150-155

Takao Tsukada, Masaki Kobayashi and Chengjun Jing

 

39. Global Analysis of Heat Transfer Considering Three-Dimensional Unsteady Melt

   Flow in CZ Crystal Growth of Oxide

J. Cryst. Growth, 307 (2007) pp.235-244

C. J. Jing, S. Ihara, K.-I. Sugioka, T. Tsukada, M. Kobayashi, M. Mito and

C. Yokoyama

 

40. Three-Directional FEM Analyses of Pre-Bending Effects for Nb₃Sn Composite Wires

IEEE Trans. Appl. Supercond., 17[2] (2007) pp.2676-2679

Satoru Murase, I. Okada, K. Kiyama, N. Nanato, S. B. Kim, H. Oguro,

G. Nishijima, S. Awaji, K. Watanabe and M. Wake

 

41. Composition Dependence of Structural and Electronic Properties of Ga_mAs_n Clusters from First Principles

Phys. Rev. B, 76 (2007) pp.0453361-0453368

Y. P. Feng, T. B. Boo, H. H. Kwong, C. K. Ong, V. Kumar and Y. Kawazoe

 

＜2008年＞

1. Ab Initio Interpretation of Hund’s Rule for the Methylene Molecule: Variational

   Optimization of Its Molecular Geometries and Energy Component Analysis

Int. J. Quantum Chem., 108[4] (2008) pp.731-743

Youhei Maruyama, Kenta Hongo, Masanori Tachikawa, Yoshiyuki Kawazoe

and Hiroshi Yasuhara

 

2. First-Principles Study of Length Dependence of Conductance in Alkanedithiols

J. Chem. Phys., 128[4] (2008) pp.0447041-0447045

Y. X. Zhou, F. Jiang, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe

 

3. Fluorescence Spectra of Poly(di-n-hexylsilane)/TiO₂ Nanoparticle Hybrid Film

Polymer, 49[2] (2008) pp.554-560

Akira Watanabe, Tokuji Miyashita, Atsuo Kasuya, Masae Takahashi and

Yoshiyuki Kawazoe

 

4. Design of Janus Nanoparticles with Atomic Precision: Tungsten-Doped Gold

   Nanostructures

ACS NANO, 2[2] (2008) pp.341-347

Qiang Sun, Qian Wang, Puru Jena and Yoshiyuki Kawazoe

 

5. A First-Principles Study of Phase Transitions in Ultrathin Films of BaTiO₃

PRAMANA-J. Phys., 70[2] (2008) pp.263-270

J. Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare

 

6. Magnetic Phase Stability and Spin-Dependent Transport in CeNi₄M (M=Sc, Ti, V,

   Cr, Mn, Fe, and Co): First-Principles Study

Phys. Rev. B, 77 (2008) pp.0644011-0644016

P. Murugan, M. S. Bahramy and Y. Kawazoe

 

7. Chromium Aromatic Hydrocarbon Sandwich Molecules and the Eighteen-Electron Rule

J. Phys. Chem. A, 112 (2008) pp.2034-2042

Michael R. Philpott and Yoshiyuki Kawazoe

 

8. Global Analysis of Heat Transfer in CZ Crystal Growth of Oxide Taking into

   Account Three-Dimensional Unsteady Melt Convection: Effect of Meniscus Shape

J. Cryst. Growth, 310 (2008) pp.204-213

C. J. Jing, S. Ihara, K.-I. Sugioka, T. Tsukada and M. Kobayashi

 

9. Birefringence of β-BaB₂O₄ Crystal in the Terahertz Region for Parametric Device Design

Appl. Phys. Lett., 92[9] (2008) pp.0911161-0911163

Elmer Estacio, Shigeki Saito, Tomoharu Nakazato, Yusuke Furukawa,

Nobuhiko Sarukura, Marilou Cadatal, Minh Hong Pham, Carlito Ponseca, Jr.,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

10. Kinetics-Driven Anisotropic Growth of Pentacene Thin Films

Phys. Rev. B, 77 (2008) pp.0354261-0354266

Abdullah Al-Mahboob, Jerzy T. Sadowski, Yasunori Fujikawa,

Kazuo Nakajima, and Toshio Sakurai

 

11. Evolution of Magnetic Circular Dichroism of Pure ZnTe in Magnetic Field:

   Spectral Similarity between Undoped and Cr-doped ZnTe

Phys. Rev. B, 77 (2008) pp.1252061-1252066

Hongming Weng, Jinming Dong, Tomoteru Fukumura, Masashi Kawasaki

and Yoshiyuki Kawazoe

 

.原著論文

 

＜2006年＞

1. Preparation and Characterization of Perovskite-type RRh₃B (R = rare earth)

International Conferences on Modern Materials & Technologies 2006

(CIMTEC 2006)

Sicily, Italy (2006.6.4-9)

T. Shishido, S. Kohiki, S. Okada, A. Nomura, M. Oku, R. Sahara, K.Yubuta,

H. Kojima, T. Sugawara, K. Obara, V. Kumar, Y. Kawazoe and K. Nakajima

 

2. Magnetic Properties of RRh₃B(R = Rare Earth Element)

15th International Conference on Solid Compounds of Transition Elements

2006 (SCTE 2006)

Cracow, Poland (2006.7.15-20)

T. Shishido, T. Mori, S. Okada, M. Oku, K. Kudou, K. Iizumi, A. Nomura,

T. Sugawara, R. Sahara, K. Yubuta, V. Kumar, K. Hayashi, K. Shimamura,

J. Ye, Y. Kawazoe and K. Nakajima

 

＜2007年＞

1. Magnetic Properties of NiO Clusters

2007 MRS Spring Meeting

San Francisco (2007.4.9-13) Session J9, p.112

Y. Feng, G. Peng, R. Wu, J. Ding and Y. Kawazoe

 

2. Origin of Molecular Stability and Magnetism Revealed by the Complete Solution of

   Many-electron Schroedinger Equation

2007 MRS Spring Meeting

San Francisco (2007.4.9-13) Session DD2, p.213

Y. Kawazoe, K. Hongo, T. Oyamada, Y. Maruyama and H. Yasuhara

 

3. Control of Electron Transport by Manipulating a Conjugated Framework

“Frontiers in Computational Science of Nanoscale Transport” in Conjunction

with Atomistix Workshop 2007

Tokyo, Japan (2007.6.7-8) p.57, No.P10

Sang Uck Lee, Rodion V. Belosludov, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

4. Fundamental Understanding of Materials Properties Based on the Exact Solution of

   Many Body Coulombic System by Diffusion Quantum Monte Carlo Method

International Conference on Materials for Advanced Technologies 2007

(ICMAT 2007) Frontiers in Computational Materials Science

Singapore (2007.7.1-6) OB-8-IN6

Y. Kawazoe

 

5. Absolute Value Estimations for Hyperfine Structure Constants, Ionization Potentials,

   and Electron Affinities

Challenges in Computer Simulations (CCS2007): Bridging the Time and

Length Scales

Singapore (2007.7.23-25) p.22

Yoshiyuki Kawazoe

 

6. Model for Czochralski Crystal Growth

2007 International Symposium on Computational Mechanics (ISCM2007)

Beijing, China (2007.7.30-8.1)

Zhong Zeng, Yongxiang Zhang and Jingqiu Chen

 

7. Global Analysis of Heat Transfer Considering Three Dimensional Unsteady Melt

   Flow in CZ Crystal Growth of Oxide

15th International Conference on Crystal Growth

Salt Lake City, USA (2007.8.13-17) No.411

Chengjun Jing, Shunsuke Ihara, Ken-ichi Sugioka, Takao Tsukada and

Masaki Kobayashi

 

8. Theoretical Description of Amorphous Solid Ice under Pressure

International Symposium of the 15^th Anniversary of the Academic Exchange

Agreement between Tohoku University and Siberian Branch of Russian

Academy of Sciences (100^th Anniversary of Tohoku University)

Sendai, Japan (2007.8.24)

V. R. Belosludov, O. S. Subbotin and Y. Kawazoe

 

9. Ab initio Study on Conductance Properties: A Case Study of Ferrocene Monomer

   and Dimer

International Symposium of the 15^th Anniversary of the Academic Exchange

Agreement between Tohoku University and Siberian Branch of Russian

Academy of Sciences (100^th Anniversary of Tohoku University)

Sendai, Japan (2007.8.24)

Hiroshi Mizuseki, Tomoki Uehara, Rodion V. Belosludov, Amir A. Farajian,

Nobuaki Igarashi and Yoshiyuki Kawazoe

 

10. Ab initio Molecular Orbital and Density Functional Theory Calculations on Various

   Clusters, Molecular Vibrations, and Chemical Reactions

International Symposium of the 15^th Anniversary of the Academic Exchange

Agreement between Tohoku University and Siberian Branch of Russian

Academy of Sciences (100^th Anniversary of Tohoku University)

Sendai, Japan (2007.8.24)

Masae Takahashi

 

11. Self-Limitation for Interstitial Oxygen Release from Tin-Doped Indium Oxide

International Symposium of the 15^th Anniversary of the Academic Exchange

Agreement between Tohoku University and Siberian Branch of Russian

Academy of Sciences (100^th Anniversary of Tohoku University)

Sendai, Japan (2007.8.24)

Talgat M. Inerbaev, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe and

Takashi Nakamura

 

12. Crystal Structure Analysis of Dicalcium Silicates by Ab-initio Calculation

32^nd Conference on OUR WORLD in CONCRETE & STRUCTURES

Singapore (2007.8.28-29) pp.407-412

R. Sakurada, A. K. Singh, T. M. Briere, M. Uzawa and Y. Kawazoe

 

13. Flexural Performance of RC Beams Reinforced with Braided Organic FRP Bars

32^nd Conference on OUR WORLD in CONCRETE & STRUCTURES

Singapore (2007.8.28-29) pp.413-418

R. Sakurada, T. Shimomura, K. Maruyama and S. Matsubara

 

14. Quality Assurance for Computational Materials Science

17th Iketani Conference: The Doyama Symposium on Advanced Materials

Tokyo, Japan (2007.9.5-8) p.141

Yoshiyuki Kawazoe, Takayuki Oyamada, Kenta Hongo, Yohei Maruyama and

Hiroshi Yasuhara

 

15. Paradigm Shift of the Materials Design by Computer Simulation and the Activity of

   Asian Consortium on Computational Materials Science Virtual Organization

   (ACCMS-VO)

The 9th High Performance Computing International Conference & Exhibition (HPC Asia 2007)

Seoul, Korea (2007.9.9-12) p.37

Yoshiyuki Kawazoe

 

16. First-Principles Exploration of Ferroelectricity in Nano-Scale Thin Films and in

   Multiferroics

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.4-3

Jaita Paul, Nirat Ray, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare

 

17. Transport Properties of Nanoscale Materials for Molecular Wires Application

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.3-3

Hiroshi Mizuseki, Rodion V. Belosludov, Sang Uck Lee and

Yoshiyuki Kawazoe

 

18. Accurate Description of the Physical and Chemical Properties of Hydrogen

   Hydrates: Possible Application as Energy Storage

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Korea, Seoul (2007.9.12-16) No.6-1

V. R. Belosludov

 

19. Ab initio Description of Quantum Dots/Organic Ligands Interface: Effect of Core

   Structure on Cyclotoxicity

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.O3-5

R. V. Belosludov, H. Mizuseki, A. Kasuya, V. Kumar and Y. Kawazoe

 

20. Theoretical Study of the Structural, Mechanical and Electronic Properties in

   Borides

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.O8-2

R. Sahara, H. Kojima, T. Shishido, A. Nomura, K. Kudou, S. Okada,

Vijay Kumar, K. Nakajima and Y. Kawazoe

 

21. Two-Stage Rotation Mechanism for Group-V Precursor Dissociation on Si(001)

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.O7-4

Jian-Tao Wang, C. F. Chen, E. G. Wang, Ding-Sheng Wang, H. Mizuseki and

Y. Kawazoe

 

22. Hyperfine Structure Calculations Through All-Electron Mixed-Basis Method

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P1-02

M. S. Bahramy, M. H. F. Sluiter and Y. Kawazoe

 

23. Electron Transport Properties of Free-base Porphyrin Molecular Systems: Effects of

   Isomer and Contact Structure

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P2-02

Sang Uck Lee, Rodion V. Belosludov, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

24. Application of Carbon Nanotube as a Nano-device: Zener and Esaki Diode

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P2-03

Sang Uck Lee, Mohammad Khazaei, Rodion V. Belosludov, Fabio Pichierri,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

25. Electron Transport Properties of Carbon Nanotube-Zinc Metal Junctions

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P2-09

M. Khazaei, S. U. Lee, F. Pichierri and Y. Kawazoe

 

26. Assembling of Mo-S Nanowires from Clusters and Effect of Iodine Doping

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P3-06

P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe and Norio Ota

 

27. DFT Study on Magnesium-Based Clusters: The Role of Yttrium for the Formation of Mg-Cu-Y Alloy System

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P3-10

Masae Takahashi, Mikio Fukuhara, Akihisa Inoue and Yoshiyuki Kawazoe

 

28. Density Functional Study of Structural Distortion in Yttrium Clusters

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P3-16

N. S. Venkataramanan, P. Murugan, A. Suvitha and Y. Kawazoe

 

29. Ab initio Studies of the Behavior of Hydrogen Adsorption on Cubical Rhodium Clusters

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P3-18

Y. C. Bae, V. Kumar, H. Osanai and Y. Kawazoe

 

30. Reducible and Nonreducible Defect Clusters in Tin-Doped Indium Oxide: Revision

   of Current Concept

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P4-09

T. M. Inerbaev, R. Sahara, H. Mizuseki, Y. Kawazoe and T. Nakamura

 

31. Configuration Entropy as One of the Main Gel-Forming Factors for Inclusion

   Compounds

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P6-01

O. S. Subbotin, V. R. Belosludov, R. V. Belosludov, Y. Kawazoe and J. Kudoh

 

32. Possibility of Self-Preservation Effect in Hydrogen Hydrates

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P6-02

O. S. Subbotin, V. R. Belosludov, R. V. Belosludov, H. Mizuseki, T. Ikeshoji,

Y. Kawazoe and J. Kudoh

 

33. Development of Thermoelectric Material Ba₈Al_xGa_yGe_30-x-y based on the

   First-principle Electronic Structure Calculation

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Korea, Seoul (2007.9.12-16) No.P6-03

T. Uemura, K. Akai, K. Kishimoto, K. Koga, H. Takagi, T. Koyanagi and

M. Matsuura

 

34. First-principles Electronic Structure Study on Nano-cage Network Materials

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Korea, Seoul (2007.9.12-16) p.169, No.P6-10

K. Akai, K. Kishimoto, K. Koga, H. Takagi, T. Koyanagi and M. Matsuura

 

35. DFT Studies of n-Alkyl Cyanobiphenyl Nematogens on Binding to Metal Wire

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P7-24

A. Suvitha, P. Murugan, Hitoshi Nejo, H. Mizuseki and Y. Kawazoe

 

36. Thermal Stabilities of Caged Silsesquioxane (POSS) by First-Principles Calculations

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P8-18

H. Abe, R. Note, M. Takahashi and Y. Kawazoe

 

37. Temperature Dependence of Elastic Properties in FCC Metals with a Renormalized

   Potential

The 4th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-4)

Seoul, Korea (2007.9.12-16) No.P8-21

R. Sahara, H. Mizuseki, K. Ohno and Y. Kawazoe

 

38. A Study on the Effect of Unsteady Three-Dimensional Melt Flow on CZ Oxide

   Crystal Growth Process Using a Global Analysis of Heat Transfer

1st Asian Symposium on Computational Heat Transfer and Fluid Flow

(ASCHT2007)

Xi’an, China (2007.10.18-21) Paper No.ASCHT2007-007

C. J. Jing, S. Ihara, K.-I. Sugioka, T. Tsukada and M. Kobayashi

 

39. Control of Electron Transport in Molecular Device

Joint Symposium on Materials Science and Engineering for the 21^st Century

Hsinchu, Taiwan (2007.10.21-24) p.33

Sang Uck Lee, Rodion V. Belosludov, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

40. Water Effect on Infrared Spectra of DNA: First-Principles Study

6th International Symposium on Atomic Level Characterizations for New

Materials and Devices ’07 (ALC’07)

Kanazawa, Japan (2007.10.28-11.2) No.TuP-109

Hisashi Taniguchi, Mineo Saito, Yasutaka Aoyama, Tetsunori Yamamoto and

Hidemi Nagao

 

41. Aggregation of Graphene Adatoms: First-Principles Study

6th International Symposium on Atomic Level Characterizations for New

Materials and Devices ’07 (ALC’07)

Kanazawa, Japan (2007.10.28-11.2) No.TuP-112

Tomofumi Hashi, Mineo Saito and Kazuaki Yamashita

 

42. Bistability of Ultrathin Bi Films

6th International Symposium on Atomic Level Characterizations for New

Materials and Devices ’07 (ALC’07)

Kanazawa, Japan (2007.10.28-11.2) No.TuP-113

Mineo Saito, Yohei Takemori, Tomofumi Hashi and Tadaaki Nagao

 

43. Laser-Induced Polymerization of SiI₄ into One-, Two-, and Three-Dimensional

   Clusters

The First Asian Silicon Symposium

Zao, Miyagi, Japan (2007.11.1-3) No.P091

Masae Takahashi, Hideki Kikuchi, Yoshiyuki Kawazoe, Andriy Dmytruk,

Atsuo Kasuya and Akira Watanabe

 

44. Transport Properties of Atomic and Molecular Wires: First Principles Calculations

2007 MRS Fall Meeting

Boston, MA (2007.11.26-30) No.E13.4

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

45. Temperature Dependence of Elastic Properties of Transition Metals Using

   Face-Centered-Cubic Lattice Model with Renormalized Potentials

2007 MRS Fall Meeting

Boston, MA (2007.11.26-30) No.E17.29

Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno and Yoshiyuki Kawazoe

 

46. Transport Properties through Organic Molecules by First Principles Calculations

   and Green's Function Approach

2007 MRS Fall Meeting

Boston, MA (2007.11.26-30) No.F3.14

Hiroshi Mizuseki, Rodion V. Belosludov, Sang Uck Lee, Amir A. Farajian,

Olga V. Pupysheva, Chiranjib Majumder, Jian-Tao Wang, Hao Chen and

Yoshiyuki Kawazoe

 

47. Transport through a Gated Single-molecule Transistor: Switching and Negative

   Differential Resistance

2007 MRS Fall Meeting

Boston, MA (2007.11.26-30) No.F9.41

Amir Farajian, Rodion Belosludov, Hiroshi Mizuseki, Yoshiyuki Kawazoe,

Tomihiro Hashizume and Boris Yakobson

 

48. Effect of Conductive State on the Defect Cluster Stability in Tin-Doped Indium

   Oxide

2007 MRS Fall Meeting

Boston, MA (2007.11.26-30) No.HH11.11

Talgat M. Inerbaev, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe and

Takashi Nakamura

 

49. Transport Properties of Doped Carbon Nanotubes: Effect of Organic Molecules

   Encapsulation

2007 MRS Fall Meeting Boston, MA (2007.11.26-30) No.II7.4

Rodion Belosludov, Sang Uck Lee, Hiroshi Mizuseki, Taishi Takenobu,

Yoshihiro Iwasa and Yoshiyuki Kawazoe

 

50. An Atomistic Level Description of the Quantum Dot Organic Ligand Interface by

   Ab initio Calculations: Effect of Core Structure on Cytotoxicity

2007 MRS Fall Meeting

Boston, MA (2007.11.26-30) No.PP4.4

Rodion Belosludov, Hiroshi Mizuseki, Atsuo Kasuya and Yoshiyuki Kawazoe

 

51. Physical and Chemical Properties of Hydrogen Clathrate Hydrate: Theoretical

   Aspects of Energy Storage Application

2007 MRS Fall Meeting

Boston, MA (2007.11.26-30) No.S7.8

Rodion Belosludov, Oleg Subbotin, Hiroshi Mizuseki, Vladimir Belosludov

and Yoshiyuki Kawazoe

 

52. Computational Design of a Nano-device by Manipulating the Carbon Nanotube

Tohoku University / Korea University Joint Symposium

on Advanced Materials 2007

Seoul, Korea (2007.12.17-18) p.19, No.OB-02

Sang Uck Lee, Mohammad Khazaei, Rodion V. Belosludov, Fabio Pichierri,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

＜2008年＞

1. Theory of Hydrogen Hydrates with Hexagonal Structure

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Inv-3

V. R. Belosludov, O. S. Subbotin, R.V. Belosludov, H. Mizuseki and

Y. Kawazoe

 

2. First Principle Study of Domain Matching Epitaxy Growth Semiconductor

   Hetero-Interface

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Inv-13

Vu Ngoc Tuoc

 

3. Planar Graphene Molecules with D_6h Symmetry: Zig-zag C_6m**2H_6m (m = 1, 2, ..,

   10) and Crenellated C_{6(3m**2-3m+1)}H_6(2m-1) (m = 1, 2, .., 6)

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Inv-16

Michael R. Philpott and Yoshiyuki Kawazoe

 

4. First-Principles Studies of Magnetic Properties of ZnO-based DMSs

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Inv-20

Qian Wang, Qiang Sun, Puru Jena and Y. Kawazoe

 

5. Effects of Strain on the Dissociation Energetics and Kinetics of Sb₄ on Ge(001)

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Inv-21

Jian-Tao Wang, C. F. Chen, E. G. Wang, Ding-Sheng Wang, H. Mizuseki

and Y. Kawazoe

 

6. Effect of Co and Al Substitution in LiNiO₂ Cathode Materials

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Inv-25

P. Murugan, Vijay Kumar, Junichi Kawamura and Yoshiyuki Kawazoe

 

7. Fluoride-Based Materials for Deep Ultraviolet Light Emitting Devices

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Oral-1

Nobuhiko Sarukura and Yoshiyuki Kawazoe

 

8. Crystal Structural Properties of Beta-Form Dicalcium Silicates based on Ab-initio

   Calculations

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Oral-7

Ryoji Sakurada, Abhishek Kumar Singh, Masami Uzawa

and Yoshiyuki Kawazoe

 

9. Infrared Photodissociation of Molecule-Adsorbed Cobalt Clusters - Vibrational and

   Electronic Transitions

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Oral-14

Masahiko Ichihashi, Shinichi Hirabayashi and Tamotsu Kondow

 

10. Transport Properties of Semiconducting Group- Based Clathrates

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.Oral-15

T. Eto, T. Uemura, K. Kishimoto, K. Koga, K. Akai, H. Takagi, T. Koyanagi,

S. Shimamura and M. Matsuura

 

11. Atomic Structures and Properties of Boron Nitride Nanotubes

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-8

Takeo Oku, Naruhiro Koi, Katsuaki Suganuma, Rodion V. Belosludov

and Yoshiyuki Kawazoe

 

12. A New Molecular-Dynamics/Continuum Hybrid Method

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-12

Y. Senda and G. Kim

 

13. The Role of Aromaticity and the π-Conjugated Framework in Multiporphyrinic

   Systems as Single-Molecule Switches

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-13

Sang Uck Lee, Rodion V. Belosludov, Hiroshi Mizuseki

and Yoshiyuki Kawazoe

 

14. Electron-Capture Decay Rate and its Temperature Dependency for ⁷Be@C₆₀ by

   First-Principles Calculation Based on Density Functional Theory

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-14

T. Morisato, K. Ohno, T. Ohtsuki, M. Sluiter and Y. Kawazoe

 

15. A First Principles Study on Mechanical and Electronic Properties in Metal Hydrides

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-15

Ryoji Sahara, Bun Tuchiya, Hiroshi Mizuseki, Shinji Nagata, Tatsuo Shikama

and Yoshiyuki Kawazoe

 

16. Correct Interpretation of Hund’s First and Second Rules for Atoms

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-16

Takayuki Oyamada, Kenta Hongo, Yoshiyuki Kawazoe and Hiroshi Yasuhara

 

17. Introduction of feram Code - Molecular Dynamics Simulator for Bulk and

   Thin-Film Ferroelectrics and Relaxors

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-17

Takeshi Nishimatsu, Jaita Paul, Yoshiyuki Kawazoe and Umesh Waghmare

 

18. Ab Initio Studies of the Behavior of Hydrogen Adsorption on 8 Atom

   Cubical Clusters of Transition Metals

The Second General Meeting of ACCMS-VO (Asian Consortium on

Computational Materials Science - Virtual Organization)

Sendai, Matsushima, Japan (2008.1.26-28) No.PS-18

Y. C. Bae, V. Kumar, H. Osanai and Y. Kawazoe

 

19. Electronic and Optical Properties of In- and Al-doped GaN Nanowires