計算材料学センター - 初めての方へ

巻頭言

 

.研究内容概要

 

1.Si₆アニオンクラスターのab initio量子化学計算

東北大学金属材料研究所　高橋まさえ、川添良幸

 

2.希土類ロジウムホウ化物の機械的特性に対する空孔および炭素の影響の理論解析

東北大学金属材料研究所　佐原亮二、小島秀伸、宍戸統悦、野村明子、

中嶋一雄、川添良幸

Vijay Kumar 財団、産総研　Vijay Kumar

神奈川大学工学部　工藤邦男

国士舘大学工学部都市システム工学科　岡田　繁

             

3.First-Principles Design of Nanomaterials for Nanomedical Application

IMR, Tohoku University　R.V. Belosludov, H. Mizuseki, M. Philpott and

Y. Kawazoe

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST 

V. Kumar

CIR, Tohoku University  A. Kasuya

University of Minnesota Duluth, USA  V. Nemykin

Institute of Inorganic Chemistry, Russia  V. R. Belosludov

 

4.Theoretical Study of Acetylene Accommodation in Metal-Organic Microporous Materials

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

Dep. of Synthetic Chem. and Biol. Chem., Graduate School of Eng., Kyoto

University  R. Matsuda, R. Kitaura and S. Kitagawa

 

5.Dynamic and Thermodynamic Properties of Clathrate Hydrates Using the Accurate Atomistic Models

Institute of Inorganic Chemistry, Russia  V. R. Belosludov, O. S. Subbotin

and D. S. Krupskii

IMR, Tohoku University  R.V. Belosludov, T.M. Inerbaev and Y. Kawazoe

RICS, National Institute of AIST  T. Ikeshoji

Center for Northeast Asia Studies, Tohoku University  J. Kudoh

 

6.Origin and Temperature Dependence of the Electric Dipole Moment in Niobium Clusters

Dep. of Phys., University of California, USA  Kristopher E. Andersen and

Warren E. Pickett

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST 

Vijay Kumar

IMR, Tohoku University  Yoshiyuki Kawazoe

 

7.Cubic Magic Clusters of Rhodium Stabilized with Eight-Center Bonding: Magnetism and Growth

CODEC Co. Ltd.  Young-Cho Bae and Hiroki Osanai

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST 

Vijay Kumar

IMR, Tohoku University  Yoshiyuki Kawazoe

 

8.“Molecular Electronics”, “Bioinorganic Materials” and “Quantum Dot Cages and Cores”

IMR, Tohoku University  Michael R. Philpott

 

9.First Principles Phase Diagram Calculation for the System NaNbO₃ - KNbO₃

Ceramic Division, Mater. Sci. and Eng. Lab., National Inst. of Standards and

Technology, USA  B. P. Burton

Theoretical Sci. Unit, J. Nehru Center for Adv. Sci. Res., India

U.V. Waghmare

IMR, Tohoku University  T. Nishimatsu

 

10."Molecular Dynamics Simulations of Effective Hamiltonians for Bulk and Ultra-Thin Ferroelectric Films", "Lead-Free Ferroelectrics"

Theoretical Sci. Unit, J. Nehru Center for Adv. Sci. Res., India 

U.V. Waghmare

IMR, Tohoku University  T. Nishimatsu

 

11.Geometries and Electronic Properties of Ta_n, Ta_nO and TaO_n (n=1-3) Clusters

IMR, Tohoku University  Z.J. Wu and Y. Kawazoe

Key Lab. of Rare Earth Chem. and Phys., Changchun Inst. of Appl. Chem., China  J. Meng

 

12.Effect of Sodium Counterions on the DNA Electronic Structure and Conductance

IMR, Tohoku University  Olga V. Pupysheva, Amir A. Farajian,

Rodion V. Belosludov, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

13.A General-Purpose Approach for Calculating Transport in  Contact-Molecule-Contact Systems: TARABORD Implementation and Application to a Polythiophene-based Nanodevice

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

 

14.Theoretical Investigation of Transport through a Gated Nanodevice

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

Advanced Research Laboratory, Hitachi Ltd.  T. Hashizume

 

15.Ab Initio Study of Structural and Bonding Stability of Mo-S Clusters

IMR, Tohoku University  P. Murugan and Yoshiyuki Kawazoe

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST 

Vijay Kumar

Hitachi Maxell Ltd.  Norio Ota

 

16.Report of Ab Initio Studies on Nanoclusters

IMR, Tohoku University  Amit Jain

 

17.Theoretical Study of Nonlinear Optic Active Organic and Organometallic Compounds

IMR, Tohoku University  Talgat M. Inerbaev

             

18.Pristine Semiconducting [110] Silicon Nanowires

IMR, Tohoku University  Abhishek Kumar Singh and Yoshiyuki Kawazoe

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST  Vijay Kumar

 

19.Effects of Morphology and Doping on the Electronic and Structural Properties of Hydrogenated Silicon Nanowires

IMR, Tohoku University  Abhishek Kumar Singh and Yoshiyuki Kawazoe

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST  Vijay Kumar

 

20.Thorium Encapsulated Caged Clusters of Germanium: Th@Ge_n, n = 16, 18, and 20

IMR, Tohoku University  Abhishek Kumar Singh and Yoshiyuki Kawazoe

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST  Vijay Kumar

 

21.The First-Principles Study of a Single Tetravalent Atom Doped Al₁₂ Cage in Anionic, Neutral, and Cationic States

IMR, Tohoku University  G. Chen and Y. Kawazoe

 

22.Magneto-Optical Kerr Effects in Half-Metallic Ferromagnetic Transition Metal Chalcogenides in Zinc-Blende and Wurtzite Structures

IMR, Tohoku University  Hongming Weng and Yoshiyuki Kawazoe

Department of Physics, Nanjing University, China  Jinming Dong

 

23.Field Emission from Capped Carbon Nanotubes

IMR, Tohoku University  Mohammad Khazaei and Yoshiyuki Kawazoe

 

24.Naナノクラスターにおける原子空孔の安定性

東北大学金属材料研究所　伊藤正寛

 

25.第一原理計算によるテラヘルツ周波数領域の物性解明

東北大学金属材料研究所　斎藤繁喜、Talgat M. Inerbaev、水関博志、

五十嵐伸昭、野手竜之介、川添良幸

 

26.Ab Initio Study of Local Magnetic Moment Formation of Isolated Fe Impurity in Dilute Pd_1-xV_x Alloys

IMR, Tohoku University  Mohammad Saeed Bahramy and Yoshiyuki Kawazoe

Tata Institute of Fundamental Research, India  S.N. Mishra

TP & PE Division, Bhabha Atomic Research Center, India  G.P. Das

 

27.Many-Body Effects in Transport Characteristics of Nanodevices

IMR, Tohoku University  Narjes Gorjizadeh, Amir A. Farajian and Yoshiyuki Kawazoe

 

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

IMR, Tohoku University  Susumu Imai, Palanichamy Murugan and Yoshiyuki Kawazoe

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST  Vijay Kumar

Development and Technol. Division, Hitachi Maxell Ltd.  Norio Ota

 

29.第一原理計算によるフェロセンワイヤーの導電性評価

東北大学金属材料研究所　上原朋樹、五十嵐伸昭、Rodion V. Belosludov、

Amir A. Farajian、水関博志、川添良幸

 

30.Pt-M合金（M = Ru, Sn)上におけるCO酸化に関する理論研究

東北大学金属材料研究所　岡　利昭、水関博志、川添良幸

 

31.量子モンテカルロ法によるHund則の研究

東北大学金属材料研究所　小山田隆行、丸山洋平、本郷研太、川添良幸、安原　洋

 

32.14族多価クラスターの安定構造の理論計算

東北大学金属材料研究所　菊地英樹、高橋まさえ、川添良幸

 

33.第一原理計算によるペロブスカイト型希土類ホウ化物RERh₃B_x (RE = Sc, Ce) の構造および機械的特性評価

東北大学金属材料研究所　小島秀伸、佐原亮二、宍戸統悦、野村明子、中嶋一雄、川添良幸

Dr. Vijay Kumar Foundation, India; RICS, National Institute of AIST  Vijay Kumar

神奈川大学工学部　工藤邦男

国士舘大学工学部都市システム工学科　岡田　繁

 

34.酸化インジウムの電子状態に対するすず、酸素および空孔の影響

東北大学金属材料研究所　平林亨一、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　中村　崇

 

35.BaTiO₃における格子歪みによる強誘電性増強機構の第一原理計算

東北大学金属材料研究所　橋本孝俊、西松　毅

 

36.真空中および結晶中の原子の吸収スペクトルの第一原理計算

横浜国立大学工学部　大野かおる、石井　聡、志賀圭一郎

東北大学金属材料研究所　川添良幸、佐原亮二、

スルイター・マーセル、水関博志

山形大学理学部　高橋良雄、吉成武久、長坂慎一郎

 

37.凝縮系中のナノ構造制御による機能発現

山口大学工学部　松浦　満

山口大学メディア基盤センター　赤井光治

山口大学Venture Business Laboratory　趙　国軍、古賀健治

東北大学金属材料研究所　川添良幸

 

38.第一原理分子動力学法によるセメント水和物の構造特性の評価

秋田工業高等専門学校環境都市工学科　桜田良治

University of Texas, M. D. Anderson Cancer Center, USA  Tina Marie Briere

東北大学金属材料研究所　Abhishek Kumar Singh、川添良幸

 

39.コンピューターシミュレーションによる生体分子の構造安定性

弘前大学理工学部　種田晃人

東北大学金属材料研究所　川添良幸

 

40.蛍光プローブによるハイパーモバイル水の検出法の開発とアクトミオシン運動機構への応用

東北大学工学研究科　最上譲二

東北大学金属材料研究所　川添良幸

 

41.Theoretical Studies on Energy Science and Environmental Science

Dep. of Phys., Virginia Commonwealth Univ., USA  Q. Sun

IMR, Tohoku University  Y. Kawazoe

 

42.First-Principles Studies on Low-Dimensional Diluted Magnetic Semiconductors

Dep. of Phys., Virginia Commonwealth Univ., USA  Qian Wang and Qiang Sun

IMR, Tohoku University  Y. Kawazoe

 

43.Finite-Temperature Magnetism of Tetragonal Iron

Inst. of Phys., Chinese Academy of Sciences, China  Jian-Tao Wang and Ding-Sheng Wang

IMR, Tohoku University  Y. Kawazoe

 

44.Ab-Initio Study of Molecule Transport Characteristics

Physics Dep., Fudan University, China  F. Jiang, Y.X. Zhou and H. Chen

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

 

45.Progress Report on Ab Initio Study of GaAs Clusters

National University of Singapore, Singapore  Yuan Ping Feng

IMR, Tohoku University  Yoshiyuki Kawazoe

 

46.Estimation of Elastic Constants of TiC and VN Based on Ab Initio Calculation

Kanto Polytechnic University  Hiroshi Kubo

Dep. of Mater. Sci., Graduate School of Eng., Tohoku Univ.  Susan Farjami

IMR, Tohoku University  Ryoji Sahara and Yoshiyuki Kawazoe

 

47.光解離分光実験と密度汎関数計算によるCr₃⁺の構造研究

株式会社コンポン研究所　間嶋拓也

東京大学大学院理学部　登野健介

豊田工業大学　寺嵜　亨、近藤　保

東北大学金属材料研究所　川添良幸

 

48.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　Marcel Sluiter、川添良幸

 

49.大規模第一原理計算手法の開発と強誘電体の物性予測

広島大学大学院先端物質科学研究科　小口多美夫、獅子堂達也

東北大学金属材料研究所　川添良幸

 

50.Theoretical Study of the Interaction between Aluminium and Para-Methoxy-Phenylene-Vinylene Oligomer

Computing Tech. Res. and Development Division, National Electronics and Computer Technol.,

Thailand  Apirath Phusittrakool and Sornthep Vannarat

Nat. Metal and Mater. Tech. Center, Thailand  Chanchana Thanachayanont

Dep. of Chem., Faculty of Science, Kasetsart University,

Thailand  Songwut Suramitr and Supa Hannongbua

IMR, Tohoku University  Yoshiyuki Kawazoe

 

51.4d遷移金属クラスターの非稠密構造

株式会社コーデック

栄造、長内弘喜

Vijay Kumar財団, 産総研　Vijay Kumar

東北大学金属材料研究所　川添良幸

 

52.Interaction of Alkali Metals and Transition Metal Elements with the Si(001) Surface (in progress)

Sch. of Math. & Phys. Sci., The Univ. of Newcastle, Australia  M.W. Radny

University of Texas, M. D. Anderson Cancer Center, USA  Tina Marie Briere

IMR, Tohoku University  A. Kumar-Singh and Y. Kawazoe

 

53.第一原理計算によるFe@C₆₀の電子状態と磁性の研究

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

 

54.第一原理計算による臭素終端シリコン表面の欠陥構造の研究

株式会社日立製作所 基礎研究所　諏訪雄二、橋詰富博

東北大学金属材料研究所　水関博志、川添良幸

 

55.二次元モット絶縁体の光励起状態の対称性

東北大学金属材料研究所　遠山貴己

 

56.銅酸化物高温超伝導物質における共鳴非弾性X線散乱の理論的研究

東北大学金属材料研究所　筒井健二、遠山貴己、前川禎通

 

57.微小異方的超伝導体のシミュレーション

大阪府立大学大学院工学研究科数理工学　加藤　勝

東北大学金属材料研究所　小山富男

日本原子力研究所計算技術推進センター　町田昌彦

大阪府立大学工学研究科電子物理工学　石田武和

 

58.d-dotの相互作用

大阪府立大学大学院工学研究科　平山昌樹、加藤　勝、石田武和

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

 

59.超伝導ネットワークの数値シミュレーション

大阪府立工業高等専門学校総合工学システム学科　佐藤　修

大阪府立大学大学院工学研究科数理工学　加藤　勝

 

60.超伝導微細系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　末松久孝、加藤　勝

日本原子力研究所計算技術推進センター　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　石田武和

 

61.Computation of Annihilation Characteristics of Positronium in Silica

IMR, Tohoku University　Z. Tang, K. Inoue, Y. Nagai, F. Sasaki and M. Hasegawa

 

62.第一原理計算によるセラミックスと遷移金属との接合界面の理想強度に関する研究

東北大学大学院工学研究科　佐藤　学、垣江道人、阿部勝憲

東北大学金属材料研究所　長谷川雅幸

 

63.Study of Kinetically Limited Growth of Pentacene Quinone on Si(111)

IMR, Tohoku University　Y. Fujikawa, A. Al-Mahboob, J.T. Sadowski and T. Sakurai

 

64.ウラン中間フッ化物の構造および基準振動の理論計算

東北大学金属材料研究所　山村朝雄、吉田　裕、塩川佳伸

日本原子力研究開発機構　門　一実、綱嶋康倫

 

65.希ガス内包C₆₀の分子振動の理論研究

東北大学金属材料研究所　下谷秀和

 

66.GaNAs(001) 成長表面に関する検討

東北大学金属材料研究所　森　貴洋、小林元気、花田　貴

東北大学学際科学国際高等研究センター　八百隆文

千葉大学理学部　中山隆史

 

67.Characterization of Buckling of Nanotubes under Compression by Finite Element Analysis

IFCAM, IMR, Tohoku University  Deng Pan and Mingwei Chen

Dep. of Aeronautics and Space Eng., Tohoku University  Ning Hu and  Hisao Fukunaga

 

68.第一原理計算(VASP)を用いた金属ガラスおよび粒界における原子構造決定

東北大学金属材料研究所、IFCAM　藤田武志

 

69.融液内三次元非定常熱対流を考慮したCZ炉総合熱解析手法の構築

大阪府立大学大学院工学研究科　塚田隆夫

物質・材料研究機構物質研究所　島村清史

早稲田大学理工学部　一ノ瀬昇

東北大学金属材料研究所　宍戸統悦

 

.原著論文

 

＜2004年＞

1.Growth, Magic Behavior, and Electronic and Vibrational Properties of Cr-Doped Si Clusters

Phys. Rev. B, 70[24] (2004) pp.24543301-24543310

Hiroaki Kawamura, Vijay Kumar and Yoshiyuki Kawazoe

 

＜2005年＞

1.Theoretical Study on Planar Anionic Polysilicon Chains and Cyclic Si₆ Anions with D_6h Symmetry

Organometallics,24[10] (2005) pp.2433-2440

Masae Takahashi and Yoshiyuki Kawazoe

 

2.Stabilizing the Silicon Fullerene Si₂₀ by Thorium Encapsulation

Phys. Rev. B, 71[11] (2005) pp.1154291-1154296

Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

3.Thermodynamic Properties of Transition Metals Using Face-Centered-Cubic Lattice Model with Renormalized Potentials

Mater. Trans., 46[6] (2005) pp.l127-1130

Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno and Yoshiyuki Kawazoe

 

4.Highly Controlled Acetylene Accommodation in a Metal-Organic Microporous Material

Nature, 436[7048] (2005) pp.238-241

Ryotaro Matsuda, Ryo Kitaura, Susumu Kitagawa, Yoshiki Kubota,

Rodion V. Belosludov, Tatsuo C. Kobayashi, Hirotoshi Sakamoto,

Takashi Chiba, Masaki Takata, Yoshiyuki Kawazoe and Yoshimi Mita

 

5.Atomic Structures and Magnetism in Small MoS₂ and WS₂ Clusters

Phys. Rev. A, 71[6] (2005) pp.0632031-0632036

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

 

6.Silica-Coating of Fluorescent Polystyrene Microspheres by a Modified Stöber Method and their Stability against Photo-bleaching

e-Polymers, 52 (2005) pp.1-8

Yoshio Kobayashi, Kiyoto Misawa, Masaki Kobayashi, Motohiro Takeda,

Mikio Konno, Masanobu Satake, Yoshiyuki Kawazoe, Noriaki Ohuchi and

Atsuo Kasuya

 

7.Erratum: Origin of Spontaneous Electric Dipoles in Homonuclear Niobium Clusters [Phys. Rev. Lett., 93, 246105 (2004)]

Phys. Rev. Lett., 95[8] (2005) p.089901

Kristopher E. Andersen, Vijay Kumar, Yoshiyuki Kawazoe and

Warren E. Pickett

 

8.Atomic-Scale Structure of Si_xGe_1-x Solid Solutions

Journal of Metastable and Nanocrystalline Materials, 24-25 (2005) pp.523-526

I. Yonenaga, M. Sakurai, M.H.F. Sluiter and Y. Kawazoe

 

9.First Principles Based Design and Experimental Evidence for a ZnO-Based Ferromagnet at Room Temperature

Phys. Rev. Lett., 94[18] (2005) pp.1872041-1872044

Marcel H. F. Sluiter, Y. Kawazoe, Parmanand Sharma, A. Inoue, A. R. Raju,

C. Rout and U. V. Waghmare

 

10.Thorium Encapsulated Caged Clusters of Germanium: Th@Ge_n, n = 16, 18, and 20

J. Phys. Chem. B, 109[32] (2005) pp.15187-15189

Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

11.Dynamic Ad-Dimer Twisting Assisted Nanowire Self-Assembly on Si(001)

Phys. Rev. Lett., 94[22] (2005) pp.2261031-2261034

Jian-Tao Wang, E. G. Wang, D. S. Wang, H. Mizuseki, Y. Kawazoe,

M. Naitoh and S. Nishigaki

 

12.Controlling Edge States of Zigzag Carbon Nanotubes by the Aharonov-Bohm Flux

Phys. Rev. B, 71[19] (2005) pp.1954011-1954015

K. Sasaki, S. Murakami, R. Saito and Y. Kawazoe

 

13.Ab Initio Study of Ferromagnetism in Ga_1-xCr_xN Thin Films

Phys. Rev. B, 72[4] (2005) pp.0454351-0454356

Q. Wang, Q. Sun, P. Jena, J. Z. Yu, R. Note and Y. Kawazoe

 

14.Interactions of Uranium Atom with Tetraketone Complexes

Chem. Phys. Lett., 415 (2005) pp.243-245

Q. Sun, Q. Wang. Y. Shiokawa and Y. Kawazoe

 

15.Encapsulation of Halide Anions in Perhydrogenated Silicon Fullerene: X^-@Si₂₀H₂₀ (X = F, Cl, Br, I)

Chem. Phys. Lett., 406[4-6] (2005) pp.341-344

Fabio Pichierri, Vijay Kumar and Yoshiyuki Kawazoe

 

16.Band-Structure Design of Fluoride Complex Materials for Deep-Ultraviolet Light-Emitting Diodes

Jpn. J. Appl. Phys., 44[10] (2005) pp.7285-7290

Shingo Ono, Riadh El Ouenzerfi, Alex Quema, Hidetoshi Murakami,

Nobuhiko Sarukura, Takeshi Nishimatsu, Noriaki Terakubo, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Akira Yoshikawa and Tsuguo Fukuda

 

17.An Ab Initio Study of Single-Walled Nanotubes Bombarded with 50-150 eV Cs⁺ Ions

Chem. Phys. Lett., 415 (2005) pp.34-39

Mohammad Khazaei, Amir A. Farajian, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

18.GaN Nanodot Fabrication by Implant Source Growth

Microelectronics Journal, 36 (2005) pp.456-459

R. Buckmaster, J. H. Yoo, K. Shin, Y. Yao, T. Sekiguchi, M. Yokoyama,

T. Hanada, T. Goto, M. Cho, Y. Kawazoe and T. Yao

 

19.Invariance of Truncated Cluster Expansions for First-Principles Alloy Thermodynamics

Phys. Rev. B, 71[21] (2005) pp.2122011-2122012

Marcel H. F. Sluiter and Y. Kawazoe

 

20.

Stoichiometric and Ultra-Stable Nanoparticles of

-

Compound Semiconductors

Eur. Phys. J. D,34 (2005) pp.39-41

A. Kasuya, Y. Noda, I. Dmitruk, V. Romanyuk, Y. Barnakov, K. Tohji,

V. Kumar, R. Belosludov, Y. Kawazoe and N. Ohuchi

 

21.Metal Encapsulated Nanotubes of Germanium with Metal Dependent Electronic Properties

Eur. Phys. J. D,34 (2005) pp.295-298

A. Kumar Singh, V. Kumar and Y. Kawazoe

 

22.First-Principles Study of the Onset of Noncollinearity in Mn_n Clusters: Magnetic Arrangements in Mn₅ and Mn₆

Phys. Rev. B, 72[1] (2005) pp.0144351-0144354

T. Morisato, S. N. Khanna and Y. Kawazoe

 

23.Ab Initio Study of Magnetism in Palladium Clusters Supported on (110) Surface of TiO₂ Rutile

Int. J. Mod. Phys. B, 19 (2005) pp.2544-2549

P. Murugan, Vijay Kumar and Yoshiyuki Kawazoe

 

24.Growth Behaviors and Electronic Structures of Na and Cu Nanoclusters: The Role of sp-d Hybridization

Int. J. Mod. Phys. B, 19 (2005) pp.2421-2426

Masahiro Itoh, Vijay Kumar and Yoshiyuki Kawazoe

 

25.Evolution of the Electronic Structure of Be Clusters

J. Chem. Phys., 123[7] (2005) pp.07432901-07432910

V. Cerowski, B. K. Rao, S. N. Khanna, P. Jena, Soh Ishii, Kaoru Ohno and Yoshiyuki Kawazoe

 

26.Atomistic Structure and Strain Relaxation in Czochralski-Grown Si_xGe_1-x Bulk Alloys

J. Mater. Sci. Mater. Electron., 16 (2005) pp.429-432

I. Yonenaga, M. Sakurai, M. H. F. Sluiter, Y. Kawazoe and S. Muto

 

27.Cubic Magic Clusters of Rhodium Stabilized with Eight-Center Bonding: Magnetism and Growth

Phys. Rev. B, 72[12] (2005) pp.1254271-1254276

Young-Cho Bae, Vijay Kumar, Hiroki Osanai and Yoshiyuki Kawazoe

 

28.ab initio Study of Strain-Induced Ferroelectricity in SrTiO₃

Jpn. J. Appl. Phys., 44[9B] (2005) pp.7134-7140

Takatoshi Hashimoto, Takeshi Nishimatsu, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Atsushi Sasaki and Yoshiaki Ikeda

 

29.Magnetic Coupling between Cr Atoms Doped at Bulk and Surface Sites of ZnO

Appl. Phys. Lett., 87[16] (2005) pp.1625091-1625093

Q. Wang, Q. Sun, P. Jena and Y. Kawazoe

 

30.Field Emission Patterns from First-Principles Electronic Structures: Application to Pristine and Cesium-Doped Carbon Nanotubes

Phys. Rev. Lett., 95[17] (2005) pp.1776021-1776024

Mohammad Khazaei, Amir A. Farajian and Yoshiyuki Kawazoe

 

31.Clustering of Ti on a C₆₀ Surface and Its Effect on Hydrogen Storage

J. Am. Chem. Soc., 127 (2005) pp.14582-14583

Qiang Sun, Qian Wang, Puru Jena and Yoshiyuki Kawazoe

 

32.Structure of the Thinnest Most Stable Semiconducting and Insulating Nanotubes of SiO_x (x = 1,2)

Phys. Rev. B, 72[15] (2005) pp.1554221-1554225

Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

33.Ab Initio Study of Molecule Transport Characteristics Based on Nonequilibrium Green’s Function Theory

Phys. Rev. B, 72[15] (2005) pp.15540801-15540810

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

 

34.Dynamics and Nano-Clustering of Alkali Metals (Na, K) on the Si(1 1 1)-(7×7) Surface

Ultramicroscopy,105 (2005) pp.32-41

Kehui Wu, Y. Fujikawa, T. Briere, V. Kumar, Y. Kawazoe and T. Sakurai

 

35.Pristine Semiconducting [110] Silicon Nanowires

Nano Lett., 5[11] (2005) pp.2302-2305

Abhishek Kumar Singh, Vijay Kumar, Ryunosuke Note and Yoshiyuki Kawazoe

 

36.Reconstruction of Atomic Images from Multiple-Energy X-Ray Holograms of FePt Films by the Scattering Pattern Matrix Method

Appl. Phys. Lett., 87[23] (2005) pp.2341041-2341043

Yukio Takahashi, Eiichiro Matsubara, Yoshiyuki Kawazoe,

Koki Takanashi  and Toshiyuki Shima

 

37.Theoretical Study on Junctions in Porphyrin Oligomers for Nanoscale Devices

Mater. Sci. Eng. C, 25 (2005) pp.718-721

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

Nobuaki Igarashi and Yoshiyuki Kawazoe

 

38.Cofolga: a Genetic Algorithm for Finding the Common Folding of Two RNAs

Computational Biology and Chemistry, 29 (2005) pp.111-119

Akito Taneda

 

39.Ferromagnetic GaN-Cr Nanowires

Nano Lett., 5[8] (2005) pp.1587-1590

Q. Wang, Q. Sun, P. Jena and Y. Kawazoe

 

40.Mott Gap Excitations in Twin-Free YBa₂Cu₃O_7-δ (T_c = 93 K) Studied by Resonant Inelastic X-Ray Scattering

Phys. Rev. Lett., 94 (2005) pp.1870021-1870024

K. Ishii, K Tsutsui, Y. Endoh, T. Tohyama, K. Kuzushita, T. Inami,

K. Ohwada, S. Maekawa, T. Masui, S. Tajima, Y. Murakami and J. Mizuki

 

41.Momentum Dependence of Charge Excitations in the Electron-Doped Superconductor Nd_1.85Ce_0.15CuO₄: A Resonant Inelastic X-Ray Scattering Study

Phys. Rev. Lett., 94 (2005) pp.2070031-2070034

K. Ishii, K Tsutsui, Y. Endoh, T. Tohyama, S. Maekawa, M. Hoesch,

K. Kuzushita, M. Tsubota, T. Inami, J. Mizuki, Y. Murakami and K. Yamada

 

42.The Interaction between d-dot’s

Physica C, 426-431 (2005) pp.127-131

Masaki Hirayama, Masahiko Machida, Tomio Koyama, Takekazu Ishida and Masaru Kato

 

43.Quasi-Particle Spectrum of Nano-Scale Conventional and Unconventional Superconductors under Magnetic Field

Physica C, 426-431 (2005) pp.41-45

Masaru Kato, Hisataka Suematsu, Masahiko Machida, Tomio Koyama and Takekazu Ishida

 

44.Vortex Dynamics in Nano-Scaled Superconducting Complex Structures (d-dot)

Physica C, 426-431 (2005) pp.122-126

Masayuki Ako, Masahiko Machida, Tomio Koyama, Takekazu Ishida and Masaru Kato

 

45.First-Principles Predictions of Giant Electric Polarization

Jpn. J. Appl. Phys., 44[9B] (2005) pp.7130-7133

Yoshitaka Uratani, Tatsuya Shishidou, Fumiyuki Ishii and Tamio Oguchi

 

46.Numerical Study of the Electronic States in Hole- and Electron-Doped High-T_c Cuprates

Int. J. of Modern Phys. B, 19[1, 2&3] (2005) pp.115-117

Takami Tohyama

 

47.Excitonic Effect on the Optical Response in the One-Dimensional Two-Band

Hubbard Model

Phys. Rev. B, 71 (2005) pp.1531061-1531064

H. Matsueda, T. Tohyama and S. Maekawa

 

48.Theory of RIXS in Strongly Correlated Electron Systems: Mott Gap Excitations in Cuprates

J. Phys. Chem. Solids, 66 (2005) pp.2139-2144

T. Tohyama, K. Tsutsui and S. Maekawa

 

＜2006年＞

1.Hardness and Oxidation Resistance of the Perovskite-Type RRh₃B_xC_1-x (R=Y, Sc)

J. Alloys. Compd., 408-412 (2006) pp.375-378

T. Shishido, Y. Ishizawa, J. Ye, S. Okada, K. Kudou, K. Iizumi, M. Oku,

M. Tanaka, A. Yoshikawa, A. Nomura, T. Sugawara, S. Tozawa, K. Obara,

S. Oishi, N. Kamegashira, T. Amano, R. Sahara, V. Kumar, H. Horiuchi,

S. Kohiki, Y. Kawazoe and K. Nakajima

 

2.Synthesis, Boron-Nonstoichiometry and Hardness of Perovskite-Type Rare Earth Rhodium Borides RRh₃B_x (R = La, Gd, Lu and Sc)

J. Alloys. Compd., 408-412 (2006) pp.379-383

T. Shishido, J. Ye, S. Okada, K. Kudou, K. Iizumi, M. Oku, Y. Ishizawa,

R. Sahara, V. Kumar, A. Yoshikawa, M. Tanaka, H. Horiuchi, A. Nomura,

T. Sugawara, K. Obara, T. Amano S. Kohiki, Y. Kawazoe and K. Nakajima

 

3.Thermoelectric Properties of a Nanocontact Made of Two-Capped Single-Wall Carbon Nanotubes Calculated within the Tight-Binding Approximation

Phys. Rev. B, 73[8] (2006) pp.0854061-0854066

Keivan Esfarjani, Mona Zebarjadi and Yoshiyuki Kawazoe

 

4.A General-Purpose Approach for Calculating Transport in Contact-Molecule-Contact System: TARABORD Implementation and Application to a Polythiophene-Based Nanodevice

Thin Solid Films, 499 (2006) pp.269-274

Amir A. Farajian, Rodion V. Belosludov, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

5.Interaction of Single-Walled Carbon Nanotubes with Alkylamines: An Ab Initio Study

Thin Solid Films, 499 (2006) pp.256-258

Olga V. Pupysheva, Amir A. Farajian, Hitoshi Nejo, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

6.Ab Initio Quantum Chemical Investigation of Several Isomers of Anionic Si₆

Chem. Phys. Lett., 418 (2006) pp.475-480

Masae Takahashi and Yoshiyuki Kawazoe

 

7.Ab Initio Calculations of the Stability of a Vacancy in Na Clusters and Correlation with Melting

Phys. Rev. B, 73[3] (2006) pp.0354251-0354256

Masahiro Itoh, Vijay Kumar and Yoshiyuki Kawazoe

 

8.Interaction between a Single Pt Atom and a Carbon Nanotube Studied by Density Functional Theory

Phys. Rev. B, 73[12] (2006) pp.1254101-1254106

G.. Chen and Y. Kawazoe

 

9.First-Principles Calculations of Hyperfine Parameters with the All-Electron Mixed-Basis Method

Phys. Rev. B, 73[4] (2006) pp.04511101-04511121

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

 

10.Lattice Constants and Electron Gap Energies of Nano- and Subnano-Sized Cerium Oxides from the Experiments and First-Principles Calculations

J. Alloys. Compd., 408-412 (2006) pp.1145-1148

S. Tsunekawa, J.-T. Wang and Y. Kawazoe

 

11.Finite-Temperature Magnetism of Tetragonal Iron

Appl. Phys. Lett., 88[13] (2006) pp.1325131-1325133

Jian-Tao Wang, Ding-Sheng Wang and Y. Kawazoe

 

12.Microscopic Model of Clathrate Compounds

Journal of Physics: Conference Series [ACCMS-3], 29 (2006) pp.1-7

V. R. Belosludov, O. S. Subbotin, D. S. Krupskii, O. V. Prokuda, R. V. Belosludov and Y. Kawazoe

 

13.Thermodynamic Properties of Hydrate Phases Immersed in Ice Phase

Journal of Physics: Conference Series [ACCMS-3], 29 (2006) pp.198-205

V. R. Belosludov, O. S. Subbotin, D. S. Krupskii, T. Ikeshoji,

R. V. Belosludov, Y. Kawazoe and J. Kudoh

 

14.Local Pressure and Density Distribution in Methane Hydrate-Ice Ih System

Journal of Physics: Conference Series [ACCMS-3], 29 (2006) pp.206-209

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

 

15.First-Principles-Based Simulations of Relaxor Ferroelectrics

Phase Transitions, 79[1-2] (2006) pp.91-121

B. P. Burton, E. Cockayne, S. Tinte and U. V. Waghmare

 

16.First Principles Investigation of the Magnetic Circular Dichroism Spectra of Co-Doped Anatase and Rutile TiO₂

Phys. Rev. B, 73[12] (2006) pp.1212011-1212014

Hongming Weng, Jinming Dong, T. Fukumura, M. Kawasaki and Y. Kawazoe

 

17.Thickness Dependence of the Atomic and Electronic Structures of TiO₂ Rutile (110) Slabs and the Effects on the Electronic and Magnetic Properties of Supported Clusters of Pd and Rh

Phys. Rev. B, 73[7] (2006) pp.07540101-07540110

P. Murugan, Vijay Kumar and Yoshiyuki Kawazoe

 

18.Using First-Prinsiples Results to Calculate Finite-Temperature Thermodynamic Properties of the Nb-Ni μ Phase in the Bragg-Williams Approximation

Philosophical Magazine, 86[12] (2006) pp.1631-1641

N. Dupin, S. G. Fries, J.-M. Joubert, B. Sundman, M.H.F. Sluiter, Y. Kawazoe and A. Pasturel

 

19.Intermolecular Potential for Methane in Zeolite A and Y: Adsorption Isotherm and Related Properties

Solid State Sci., 8 (2006) pp.248-258

Pradip Kr. Ghorai, Marcel Sluiter, S. Yashonath and Y. Kawazoe

 

20.Electronic and Transport Properties of Ferrocene: Theoretical Study

Jpn. J. Appl. Phys., 45[4B] (2006) pp.3768-3771

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

 

21.Electronic and Magnetic Properties of Double-Impurities-Doped TiO₂ (rutile): First-Principles Calculations

J. Appl. Phys., 99[8] (2006) pp.08M1051-08M1053

P. Murugan, R.V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura, M. Kawasaki and Y. Kawazoe

 

22.Stable Aluminum and Chromium Oxide Clusters as Precursors to Nanoscale Materials

Compt. Mater. Sci., 35 (2006) pp.366-370

T. Morisato, N.O. Jones, S.N. Khanna and Y. Kawazoe

 

23.Origin and Temperature Dependence of the Electric Dipole Moment in Niobium Clusters

Phys. Rev. B, 73[12] (2006) pp.12541801-12541814

Kristopher E. Andersen, Vijay Kumar, Yoshiyuki Kawazoe and

Warren E. Pickett

 

24.Quasi-Particle Spectrum of Nano-Scale Superconducting Plate under a Magnetic Field

J. Phys. Chem. Sol., 67 (2006) pp.369-372

Masaru Kato, Hisataka Suematsu, Masahiko Machida, Tomio Koyama and Takekazu Ishida

 

25.Symmetry of Photoexcited States and Large-Shift Raman Scattering in Two-Dimensional Mott Insulators

J. Phys. Soc. Jpn., 75[3] (2006) pp.0347131-0347136

T. Tohyama

 

.国際会議発表論文

 

＜2005年＞

1.Ab Initio Calculation of Transport through DNA and Its Sodium Salt

207th Meeting of the Electrochemical Society

Quebec, Canada (2005.5.15-20)

O. V. Pupysheva, A. A. Farajian, R. V. Belosludov, H. Mizuseki and Y. Kawazoe

 

2.Role of Guest Molecules on the Formation of Clathrate Crystal Nuclei Investigated by First-Principles Calculations

The Fifth International Conference on Gas Hydrates (ICGH5)

Trondheim, Norway (2005.6.12-16) Paper ref. 2031 pp.615-620

R. V. Belosludov, V. R. Belosludov, J. Kudoh and Y. Kawazoe

 

3.Structural and Thermodynamic Properties of Gas Hydrate Phases Immersed in the

Ice Phase

The Fifth International Conference on Gas Hydrates (ICGH5)

Trondheim, Norway (2005.6.12-16) Paper ref. 2033 pp.631-637

V. R. Belosludov, O. S. Subbotin, D. S. Krupskii, T. Ikeshoji, R. V. Belosludov,

Y. Kawazoe and J. Kudoh

 

4.Theoretical Study of Hydrogen Clathrate Hydrates

The Fifth International Conference on Gas Hydrates (ICGH5)

Trondheim, Norway (2005.6.12-16) Paper ref. 5003 pp.1467-1475

Marcel Sluiter, Talgat M. Inerbaev, Rodion V. Belosludov,

Yoshiyuki Kawazoe, Oleg S. Subbotin and Vladimir R. Belosludov

 

5.Silicon Fullerene

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.62 No.1P03

Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

6.Structural Study of Magnesium Oxide Nanoclusters

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.80 No.1P21

Amit Jain, Vijay Kumar, Marcel Sluiter and Yoshiyuki Kawazoe

 

7.Ab Initio Study of Ground and Excited States of Organic and Organometallic Chromophores

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.100 No.1P41

Talgat M. Inerbaev, Rodion V. Belosludov, Hiroshi Mizuseki,

Masae Takahashi, Shigeki Saito and Yoshiyuki Kawazoe

 

8.Large Scale Computational Approach for Molecular Devices: Electronic and

Transport Properties

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.125 No.1P66

Hiroshi Mizuseki, Rodion V. Belosludov, Amir A. Farajian and

Yoshiyuki Kawazoe

 

9.Transport Characteristics of a Gated Molecular Device

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.140 No.2P11

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

 

10.Theoretical Study on Planar Anionic Polysilicon Chains and Cyclic Si₆ Anions with D_6h Symmetry

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.171 No.2P42

Masae Takahashi and Yoshiyuki Kawazoe

 

11.Ab Initio Study of Electronic Structure and Conductance of DNA Molecule: Effect of Sodium Counterions

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.173 No.2P44

Olga V. Pupysheva, Amir A. Farajian, Rodion V. Belosludov,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

12.Elastic Properties of the Perovskite-Type ScRh₃B_x and ScRh₃B_xC_1-x

1st NAREGI International Nanoscience Conference

Nara, Japan (2005.6.14-18) p.193 No.2P64

R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, Vijay Kumar,

K. Nakajima and Y. Kawazoe

 

13.Interaction of Water and Methanol with C₆₀ and (10,10) Single Wall Carbon Nanotube

The 5th International Conference on Intelligent Processing and Manufacturing

of Materials (IPMM2005)

Monterey, California, USA (2005.7.19-23)

Vijay Kumar, Yoshiyuki Kawazoe, Maher Amer and John F. Maguire

 

14.Self-Consistent Calculations of Transport Through a Molecular Wire as an Open System

The 5th International Conference on Intelligent Processing and Manufacturing

of Materials (IPMM2005)

Monterey, California, USA (2005.7.19-23)

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

 

15.Evolutionary Approach to Organic Molecules for Nanoscale Devices

The 5th International Conference on Intelligent Processing and Manufacturing

of Materials (IPMM2005)

Monterey, California, USA (2005.7.19-23)

Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian

and Yoshiyuki Kawazoe

 

16.Ab Initio Computer Simulation to Predict New Materials for Nanotechnology

The 5th International Conference on Intelligent Processing and Manufacturing

of Materials (IPMM2005)

Monterey, California, USA (2005.7.19-23)

Rodion V. Belosludov, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

17.Infrared Absorption of DAST: Theoretical Study

International School of Solid State Physics 35th Workshop: Physics and

Technology of THz Photonics

Erice, Italy (2005.7.20-26)

Talgat M. Inerbaev, Rodion V. Belosludov, Hiroshi Mizuseki,

Masae Takahashi, Shigeki Saito and Yoshiyuki Kawazoe

 

18.Theoretical Study on Planar Anionic Polysilicon Chains and Cyclic Si₆ Anions with D_6h Symmetry

14th International Symposium on Organosilicon Chemistry (Oral Presentation)

Würzburg, Germany (2005.7.31-8.5)

Masae Takahashi and Yoshiyuki Kawazoe

 

19.Evaluation of Ideal Strength of Metal-Ceramics Interface using First-Principles Calculations

JiLin-Tohoku “21COE” Joint Workshop on Mechanical Science based on

Nanotechnology

JiLin University, China (2005.8.19-20) pp.27-29

M. Satou, M. Kakie, T. Komatsu, A. Hasegawa and K. Abe

 

20.A First Principles Study of the Elastic Properties of Perovskite-Type Rare Earth Rhodium Borides

ISBB’05 15th International Symposium on Boron, Borides and Related

Materials

Hamburg, Germany (2005.8.21-26) p.78 No. I-A-6

R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, Vijay Kumar,

K. Nakajima and Y. Kawazoe

 

21.Synthesis and Characterization of the Nonstoichiometric Perovskite-Type Boride CeRh₃B

ISBB’05 15th International Symposium on Boron, Borides and Related Materials

Hamburg, Germany (2005.8.21-26) p.119 No.

-A-11

T. Shishido, J. Ye, M. Oku, T. Sasaki, S. Okada, K. Kudou, K. Iizumi,

Y. Ishizawa, R. Sahara, V. Kumar, A. Nomura, T. Sugawara, K. Obara,

M. Tanaka, K. Shimamura, S. Oishi, N. Kamegashira, S. Kohiki, Y. Kawazoe

and K. Nakajima

 

22.Recovery Technique of Unhydrated Cement Grains from Waste Fresh Concrete by Lime Stabilization

30th Conference on OUR WORLD IN CONCRETE&STRUCTURES

Singapore (2005.8.23-24) pp.287-292

A. Ishii, R. Sakurada, K. Maruyama, K. C. G. Ong and Y. Kawazoe

 

23.Durability of Sprayed Mortar in Cold Region – Resistance to Chloride Attack and Freeze -Thaw −

30th Conference on OUR WORLD IN CONCRETE&STRUCTURES

Singapore (2005.8.23-24) pp.385-390

R. Sakurada, K. Hirata, S. Kawashima, T. Shimomura and Y. Kawazoe

 

24.Prediction of Nanoscale Materials by First Principles Calculations

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No. C1

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

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

Nobuaki Igarashi, Tomoki Uehara and Yoshiyuki Kawazoe

 

25.Electronic Mechanism of the Role of Vacancies in the Elastic Properties of Perovskite-Type Rare Earth Rhodium Borides

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No.G4

R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, Vijay Kumar,

K. Nakajima and Y. Kawazoe

 

26.Thermodynamic Properties of Hydrate Phases Immersed in the Ice Phase

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No.I1

V. R. Belosludov, O. S. Subbotin, D. S. Krupskii, T. Ikeshoji, V. R. Belosludov,

Y. Kawazoe and J. Kudoh

 

27.The First Principles Study of Pt Adsorbed on Carbon Nanotube

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No. PB20

G. Chen and Y. Kawazoe

 

28.Nanotubular Clusters of Zinc Oxide

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No. PB21

Amit Jain, Vijay Kumar and Yoshiyuki Kawazoe

 

29.The Vibrational Spectra of Trehalose and Glucose: Terahertz Spectroscopy and Density Functional Theory Calculations

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No. PC48

Masae Takahashi, Yoshiyuki Kawazoe, Yoichi Ishikawa and Hiromasa Ito

 

30.Magnetic Phase Transition in Tetragonal Fe

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No. PC55

Jian-Tao Wang, Ding-Sheng Wang, Y. Kawazoe

 

31.Ultra-Large Scale Ab Initio Computer Simulation to Predict New Materials for Nanotechnology Including Electron Correlation

The Third Conference of the Asian Consortium for Computational Materials

Science “ACCMS-3”

Beijing, China (2005.9.8-11) No. PD74

Yoshiyuki Kawazoe

 

32.Electronic and Transport Properties of Ferrocene Molecule: Theoretical Study

International Conference on Solid State Devices and Materials 2005

(SSDM2005)

Kobe, Japan (2005.9.13-15) pp.798-799 No.P10-2

Tomoki Uehara, Hidetoshi Baba, Rodion V. Belosludov, Amir A. Farajian,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

33.Electronic and Structural Properties of Organic Molecules inside Carbon Nanotube

International Conference on Solid State Devices and Materials 2005

(SSDM2005)

Kobe, Japan (2005.9.13-15) pp.1002-1003 No.G-8-2

Rodion V. Belosludov, Hiroshi Mizuseki, T. Takenobu, Y. Iwasa and Yoshiyuki Kawazoe

 

34.Far-Infrared Absorption of DAST: Theoretical Study</