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　少年易老学難成

同級生の皆様ここをクリックしてください。典型的な"イカ京"らしいで す。 不思議なことに皆お坊ちゃまに見えるけどな？　肖像権は時効ということでご勘弁を。　　
　


「実 験データを正しくあつかうために」（化学同人編集部編，M,Y,K著）のサイトへ　　
Self-Study Notes by Masahiro Yamamoto　
§お勉 強の前に：必読文献!?　
理・数学科加藤先生　京大生協ライフステージ04Nov号　　
§分光・分析化学　Spectroscopy・Analytical　Chemistry

1. 表面プラズモン共鳴:　Maxwell equations から-----> Electromagnetic Wave at Interface
　　　-----> SPR(surface plasmon resonance) multilayer simulation まで(latex2html or pdf document)
　　　関連リンク：Rob. Corn先生のサイト 　　バイオ分析概観(SPRは最後のほうで。pdf)　　
8.  IR-Raman spectra ab-initio calculation: Basics  (赤外・ラマンab- inito計算:基礎,PM-FTIR RAS）　
　　関連リンク：Rob. Corn先生のサイト　　　　　　
11. Photoelastic modulator for light polarization （光弾性偏光変調器）
13. 界面分光　→　SFG・SHG　→　反転対称性がない　->　テンソルの座標変 換？？　
14.  非 線形感受率βijk の計算方法： 半経験的・ab-initio
30. XRD（X線回折）:Lattice, Basis, Optical Path Length, Superposition of Waves, Riciprocal Lattice, Laue Condition, Structure Factor, Atomic Form Factor, Phase Problem, Peak Width, Debye-Waller Factor,原子散乱因子の異常分散と位相問題
31. 波の性質，平面波の定義
32. X線による分析:定義，発生法，A-type，B-type　DNA，固有X線，連 続X線，スピン軌道相互作用による微細構造，X線の吸収，X線の検出，蛍光X線，マトリックス効果，XANES，EXAFS，Powder回折
33. 表面分析: 構造，電子状態，仕事関数，測定手法，XPS, AES, STM, AFM, SEM, TEM, 表面に単位時間当たりに衝突する分子数，電子分光が表面に敏感な理由，内殻レベルの化学シフト，STMは何をみている？　グラファイトおよびチタニアの 例，電子回折のLaue条件, Si(111)-7x7, SPR, エバネッセント光
34. エレクトロニクス: キルヒホッフの法則，等価回路，交流回路の抵抗-インピーダンス，ローパスフィルター，電極表面でのインピーダンス，複素非線形最小２乗法， Warburgインピーダンス，電荷移動抵抗，半導体，pn接合，バイポーラトランジスタ，Schottky Barrier, 電界効果トランジスタFET，オペアンプ, 電圧フォロアー回路，インピーダンス変換回路，反転増幅回路，電流-電圧変換回路，加算回路，非反転増幅回路，ポテンショスタット，positive feed back回路，溶液抵抗の補償，対極，参照極，作用極の電位，DAコンバーター，ADコンバーター，デジタル回路
48. Newton-Raphson method for Analytical Chemistry: 分析化学の同時平衡,　高次代数方程式の近似解の妥当性

§第一原 理計算　First−Principles　Calculation

4. 第一原理擬ポテンシャル生成コード　Normconserving Pseudopotential Generating Code
　　まずは,これをお読みください。 README
　4-1. atom LDA(Local Density Approximation) code　　　
JCPE に以前登録したので正式にはここへ。 　JCPE登録プログラムNo.97
　　 atomlda.f
　　 atomlda_HL.f
　　 atomlda.dat some examples, Ti(CA), Ti(HL), O(CA), Si(CA)
　　 atotlda.f
　　 atotlda_HL.f
　4-2 atom LSDA(Local Spin Density Approximation) code　　
　JCPE に以前登録したので正式にはここへ。　JCPE登録プログラムNo.97
　　 atomlsd.f
　　 atomlsdHL.f
　　 atomlsd.dat some examples, O(CA), Si(CA)
　　 atotlsd.f
　　 atotlsdHL.f
　4-3 atom GGA PBE code
　4-4 TM type PP generatiing code
　4-5 Nonbound state gen .code
　4-6 Log. derivative check code
　4-7 F.T. of PP V_l (q) gen. code
　4-8 Relativistic calculation atom(or ion) LDA calculation for bound electrons.
5. Pseudopotential tutorial norm-conserving PP + log. derivative derivation (pdf)
6. Vanderbilt ultrasoft pseudopotential tutorial PRB1990paper+derivation+comments(pdf)
7. Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotential PRB1993 paper+derivation+comments(pdf)

第一原理計算からは、全エネルギーおよびそれに関連した物性値、原子間力、電子状態等の情報が得られる。
たとえば、シリコンの凝集による価電子密度変化か らその結合性が理解できる。

8.  IR-Raman spectra ab-initio calculation: Basics  (赤外・ラマンab- inito計算:基礎,PM-FTIR RAS）
14.  非 線形感受率βijk の計算方法： 半経験的・ab-initio
17.  電極表面の第一原理計算　第一原理計算＋電場
18.　密度汎関数理論を用いた黒鉛層間化合物の第一原理計算　TB(Tight Binding), Graphene, Graphite, DFT, GGA,
      Chemical Potential, Diffusion Barrier,  Barrier at step edge
19.  Redox potential from First-principles calculation
40. NMR chemical shift and spin-spin coupling calculation by Gaussian03 The calculations compute magnetic properties from first principles, as the mixed second derivative of the energy with respect to an applied magnetic field and the nuclear magnetic moment. The calculated results are much better estimate than that calculated by C* Che*NM* P*o.
41. Covalent, Metallic, Ionic, and Mixed bond from FP cal. veiw. 友達の息子さんである中学生A君からの質問に答えて。 Covalent bonding (共有結合）example: Si, C(diamond) The electron density maximum is located between the atom and bonding has strong directional dependence. Metallic bonding　(金属結合)：sp-metals snd transition metals Ionic bonding （イオン結合）：1) spherical e-chage distribution 2) the electron density is vely low at the intersitial site (between the ions). Covalency vs Ionicity (共有結合性　ｖｓ　イオン結合性)
49. 電子スピン(Spinor)に対する驚くべき説明法　Feynman version, Dirac version: It is very hard to understand the behavior of the electron spin: rotation by 720 degrees will be back to the original state. Two genius Feynman and Dirac showed it by Coffee cup! and belt!.
51. Image potential 鏡像ポテンシャル　Image potential
§古典的分 子シミュレーション　Classical　Molecular　Simulation

2. 分子動力学シミュレーション　MD (Molacular Dynamics)
　　MD self-study note 自習ノート(pdf more than 70 pages by MY)
　　関連資料 by MY　 大学院授業資料１へ　 大学院授業資料２へ　 大学院授業資料３へ
　　LJ-Potential MD program (Fortran)　 LJ-Potential MD input data: liquid case　 LJ-Potential MD input data: solid case
　　 radial distribution function G(r) for LJ solid and liquid　 mean square displacement of LJ- solid and liquid　 movie of LJ-liquid
　　Link: The DL_POLY Molecular Simulation Package by W. Smith, CSE Department, CCLRC Daresbury Laboratory
　　 Amber Home Page
　　 VMD(visual molecular dynamics)
3. モンテカルロシミュレーション　MC (Monte Carlo) (pdf file)
 3-1 kinetic Monte Carlo (動的モンテカルロ法）　(pdf file)
15.  電気二重層(Electric Double Layer)解説pdf  [Basics(divergence, Gauss theorem, Gauss law), Helmholtz model, 
      Gouy-Chapman-Stern model with specific adsorption,  Electric double layer at liquid|liquid interface with  specific adsorption, Frumkin effect, EDL from SHG, EDL cal. by MC simulation]]
27.　電気二重層効果(Frumkin効果）：定式化
29. 溶液中の電子移動反応の古典的分子動力学計算：定式化
38. オイラー角，分子座標系-実験室座標系の変換例:Au(111)面での Thiol分子配向軸，界面での分子配向
43. Origin of the attractive part of Lennard-Jones potential dynamical dipole-dipole interaction, perturbation theory, atomic polarizability and ionization potential, correction to DFT, Gecko（やもり）and van der Waals force

57. polarization effect in MD cal. The electrostatic interaction between charge-charge, charge-dipole, dipole-charge, and dipole-dipole, and polization energy.

§数学 (化学数学，物理数学）　 Math.

9.  Lagrange Undetermined Multiplier and Euler-Lagrange equtaion of motion with constraints（ラグ ランジ未定 乗数法、束縛条件下でのオイラーラグランジ方程式，SHAKE, RATTLE）
13. 界面分光　→　SFG・SHG　→　反転対称性がない　->　テンソルの座標変 換？？　
20.  球面系での拡散方程式 　拡散方程式の直感的な導入, 限界電流：平面電極と微小電極
21.　3D Poisson Eq. 差分法による数値解　点（面）電荷とmesh，周期境 界条件，SOR法，残差
22.　誤差解析　有効桁，母集団，標本，抽出，推測，平均，分散，標準偏差，「平均 の平均」に対する中心極限定理，ガウス分布
　　　　　　　　　　平均の分散，誤差伝播，母集団の平均の推定，不偏分散，Studentのt分布，仮説検定，観測値の棄却
実 験データを正しく扱うためにのサイトへ

24.　全微分，偏微分中間値の定理，第一階全微分，偏微分，f_xy = f_yx, 第二階全微分，   全微分<->熱力学, 線積分，x,y軸への射影の線積分，完全微分，不完全微分，閉曲線での線積分，Greenの定理，不完全微分の例はあるのか？

25.　Greenの定理
28. What's Jacobian?
31. 波の性質，平面波の定義
35. exp(x)の微分,eの定義:指数関数の微分はなぜ指数関数自身になる？ 年利100％の金利と自然対数の底eとの関連？
36. 複素関数論:Complex function, Cauchy-Rieman conditions, Cauchy theorem, Residue theorem, Cauchy principal value, Delta function
37. 熱力学関数の全微分式の覚え方:正方形三つとUP・THAS・VGで 2度と忘れない方法。作者不詳なんですが大感謝。
38. オイラー角，分子座標系-実験室座標系の変換例:Au(111)面での Thiol分子配向軸，界面での分子配向

12. Fourier series to Fourier transform and delta function(直交基底，射影，正規直交関数，フーリエ級数からフーリエ変換・δ関数，微分方程式とFT)
50. 　緩和現象の線形応答解析：外力と応答，緩和関数，応答関数，ステップ応答，パルス応答， Convolution, 複素アドミッタンス，複素インピーダンス，Kramers-Kronig relation, Debye緩和，CPE, Van Vleck-Weisskopf-Fr\"{o}lich型緩和，共鳴吸収，δ関数・step関数のFT
52.gradient 勾配の意味 場とポテンシャル,ポアソン方程式: プラハで本を見ないで考えた。本をみないで考えることはシンドイし，自分がアホなのがよく分かる。１次元の電荷分布から電位分布を求める方法も。
53.divergence発散の意味 定義，連続の方程式，Gaussの定理，Gaussの法則。
54.rotation回転の意味 長沼の定義，Stokesの定理，界面での電磁場の境界条件
55.テイラー展開 Taylor expansion 多項式展開, Arfkenの証明，例
59.スターリングの公式 Stirling formula ゆるい版のスターリングの公式の証明

§電気化 学 Electrochemistry

10. Electrochemistry jargon by M. Faraday　（ファラデーによる電気化学用語の造語）電磁誘導，地磁気，way up=anode, way down=cathode, anion=anodeに向かう，cation=cathodeに向かう, [-cat-ion]+[-an-ion]=ion
15.  電気二重層(Electric Double Layer)解説pdf  [Basics(divergence, Gauss theorem, Gauss law), Helmholtz model, 
      Gouy-Chapman-Stern model with specific adsorption,  Electric double layer at liquid|liquid interface with  specific adsorption, Frumkin effect, EDL from SHG, EDL cal. by MC simulation]]
17.  電極表面の第一原理計算　第一原理計算＋電場
18.　密度汎関数理論を用いた黒鉛層間化合物の第一原理計算　TB(Tight Binding), Graphene, Graphite, DFT, GGA,
      Chemical Potential, Diffusion Barrier,  Barrier at step edge
19.  Redox potential from First-principles calculation
20.  球面系での拡散方程式 　拡散方程式の直感的な導入, 限界電流：平面電極と微小電極
21.　3D Poisson Eq. 差分法による数値解　点（面）電荷とmesh，周期境 界条件，SOR法，残差
26. redox反応速度の電極からの距離依存性：Marcus Theory
27.　電気二重層効果(Frumkin効果）：定式化
29. 溶液中の電子移動反応の古典的分子動力学計算：定式化
39. Cyclic Voltammetry (CV) Depenence of the peak separation of CV for reversible electron transfer on switching potential Eλ　- Epc, The peak separation of the CVs calculated from FEM simulation results （DigiElch 2.0 by Prof. Manfred Rudolph Institut fur Anorganische und Analytische Chemie Friedrich-Schiller-Universitat Jena, Germany http://www.digielch.de/index.html) are compared with the Nicholson’s results (Anal. Chem. 37, 1351-1355 (1965), using the Psi parameter. Irreversible electron transfer:Nicholson-Shain Eq.(50)(Anal. Chem. 36, 706 1964) and FEM simulation （DigiElch 2.0) results are compared with the psi parameter.
44. Electron trasfer at L|L interface: continuum model Simple analysis of electron transfer at L|L interface with Benjamin-Kharkats electrostatic continuum model
56. Digital Simulation program that works! Digital Simulation program of CV for Butler-Volmer redox reaction. The Fortran program is also attached. You can use it free! Don't buy CV simulation code(500000 yen = 5000 US)! You can make it by youself. Only 125-lines Frotran proigrams. The programs are checked by Nicholson plot for reversible, quasi-reversible, irreversible redox reactions. We also confirmed the magnitude of the current density is OK!.
58. Chemical potential kT ln(a) and mixing entropy.... What are you talking about!??
60. The singularity of the charge density at the corner and edge: in the case of Poisson equation
§溶液化 学　Solution Chemistry

16.  溶媒和　Born　Model 　導 入，電場のエネルギー
26. redox反応速度の電極からの距離依存性：Marcus Theory
29. 溶液中の電子移動反応の古典的分子動力学計算：定式化

§Thermodynamics, Fluid mechanics and others 熱力学・流体力学・その他

 23.　ABC stacking　三角格子，fcc (111), hcp(0001),  adsorption sites, periodic structure
37. 熱力学関数の全微分式の覚え方:正方形三つとUP・THAS・VGで 2度と忘れない方法。作者不詳なんですが大感謝。
42. 熱の出入りは保存量でないがそれを温度で割ると保存量？Caratheodoryの原理，全微分，エントロピー，Carnotサイクル
45. Stokes's law of resistance: dereivation from Navier-Stokes equation and first step to do numerical calculation of incompressible fluid
58. Chemical potential kT ln(a) and mixing entropy.... What are you talking about!??


§番外（外 部リンク）Link
46．Single electron events build up to form an interference pattern in the double-slit experiments. by A. Tonomura (Hitachi)


§番外2
47．ノイズ対策：大学時代の友来る。ノイズはむずかしいよね。アース?・遮蔽?....で，結局一番効果的だったことは ===> 何やわからんけど，配線（同軸ケーブル）に銀紙（アルミホイル）を巻くことだって。同じ意見や！これきっと普遍なーり！





学 部学生さんのために：個人的歴史-備忘録：最近読んだ大学関係本

Department of Energy and Hydrocarbon Chemistry
Graduate School of Engineering
Kyoto University
Kyoto 615-8510
Japan

fax: +81-(0)75-383-2490

E-mail:masahiro@scl.kyoto-u.ac.jp***del**this**part**




Is this a "bull-shit" or reconstructed missing-row Au(110) surface"?

Yor are not in the center of the universe!!

Structure optimized m-ZrO2 by First-principles calculation

Stereo View of monoclinic zro2, tri it!!!

Electron Charge Transfer of Zirconium(0001) Surface

Electron Charge Transfer of Cubic Zirconia

COOL Sites !!

One of the most impressive movie in the world of
the first-principles theoretical calculation.
By Philip Lindan (Daresbury Lab. UK, P.Lindan@dl.ac.uk)
in collaboration with N. M. Harrison,
M. J. Gillan.(Keele Univ. UK).

Water Dissociation Dynamics on TiO2 (110)
by First-principles molecular dynamics calculation

The simulation ran for 1.6 ps at a temperature of 500 K. The molecule is
initially 3 Angstroms above the surface. Red, yellow and grey spheres
represent Oxygen, Titanium and Hydrogen respectively.(Movie 1)

Please visit the Lindan's Home Page for detail.
Click Here!!


You may do not like theory(theorist).
But this calculation by Lindan et al.
does not include any adjustable parameters.
Seeing is a believing.


----- I like these jokes. -----


    • Somebody says that published paper is a kind of currency in the academic world. Actually people write two papers per minintue in the natural science world, but they just read less than 1 percent of the papers published. They just want to publish a paper without nasty peer review.

  • WETHERN'S LAW:
    Assumption is the mother of all screw-ups.

  • Biologists think they're biochemists.
    Biochemists think they're chemists.
    Chemists think the're physical chemists.
    Physical Chemists think they're physicists.
    Physicists think they're God.
    God thinks he is a mathematician.
    ------- cyrus@josaiah.sewanee.edu (Cyrus)

  • A brief guide to Scientific literature
    ======================================
    The following phrases, frequently found in technical writings, are defined below for your enlightenment.
    Phrase Translation
    ------------------------------------------------

    It has been long known...............I haven't bothered to check the references
    It is known..........................I believe
    It is believed.......................I think
    It is generally believed.............My collegues and I think
    There has been some discussion.......Nobody agrees with me
    It can be shown......................Take my word for it
    It is proven.........................It agrees with something mathematical
    Of great theoretical importance......I find it interesting
    Of great practical importance........This justifies my employment
    Of great historical importance.......This ought to make me famous
    Some samples were chosen for study...The others didn't make sense
    Typical results are shown............The best results are shown
    Correct within order of magnitude....Wrong
    The values were obtained empirically.The values were obtained by accident
    The results are inconclusive.........The results seem to disprove my hypothesis
    Additional work is required..........Someone else can work out the details
    It might be argued that..............I have a good answer to this objection
    The investigations proved rewarding..My grant has been renewed..

  • WEINER'S LAW OF LIBRARIES:
    There are no answers, only cross references....



    This computer sometimes make a fool of me!!!!

    An Italian guy's drawing

    C.V. (October 1996)

    Name, Family name:

    YAMAMOTO

    Forenames:

    MASAHIRO


    Sex: Male

    Date of birth: February 17, 1961

    Place of birth: Fukui, Japan

    Martial status: Married

    Nationality: Japanese

    Present Address:
    Institute of Advanced Energy
    Kyoto University,
    Uji, Kyoto 611
    Japan
    Phone and Fax: +81-774-32-1229
    e-mail: masahiro@iae.kyoto-u.ac.jp
    General Research Interests:
    First-principles calculation of light elements on metal surfaces, Experimental studies using modern techniques of surface science, Experimental and Theoretical studies on hydrogen in metals.
    Education:

    Dr. Eng.(Kyoto Univ.) Kyoto University, March 1991.

    Thesis title: Mechanism of oxygen absorption by zirconium"

    Thesis advisor: Tomoyasu Hashino

    Master of Eng.(Kyoto Univ.) Kyoto University, March 1985.

    Thesis title: "Absorption kinetics of oxygen by zirconium"

    Thesis advisor: Tomoyasu Hashino

    Bachelor of Eng. Kyoto University, March 1983.

    Research Experience:

    Instructor, Institute of Advanced Energy, Kyoto University.
    April 1996 to present

    Instructor, Institute of Atomic Energy, Kyoto University.
    October 1993 to March 1996

    Visiting Scientist
    Ames Laboratory-USDOE, Iowa State University, USA.
    October 1992 to September 1993

    Instructor, Institute of Atomic Energy, Kyoto University.
    April 1985 to September 1992

    Technical experience:

    Experiments: Surface Spectroscopic studies such as AES, EELS, SES, SIMS, Work function, XPS, UPS, LEED
    Ultra High Vacuum techniques

    Computation: First-principles total energy and force calculation using ab-initio pseudopotential
    Molecular Dynamics calculation using semi-empirical potential

    Other experience:

    Proficient in written and spoken Japanese and English.

  • 業績目録　　 　　２００４年１２月現在  
  • searchable using author:yamamoto m*  address:kyoto and energy

  • (I-1)原著論文 
  • (58)　Kakiuchi, T.; Shigematsu, F.; Kasahara, T.; Nishi, N.; Yamamoto, M. “Electrocapillarity at the nonpolarized interface between the aqueous solution and the room-temperature molten salt composed of 1-octyl-3-methylimidazolium bis(pentafluoroethylsulfonyl)imide”. Phys. Chem. Chem. Phys. 2004, 6, 4445-4449

  •  (57)          Kasahara, T.; Nishi, N.; Yamamoto, M.; Kakiuchi, T. "Electrochemical instability in the transfer of cationic surfactant across the 1,2-dichloroethane | water interface". Langmuir 2004, 20, 875-881.

              (56)             Iwami, Y.; Hobara, D.; Yamamoto, M.; Kakiuchi, T. "Determination of the potential of zero charge of Au(111) electrodes modified with thiol self-assembled monolayers using a potential-controlled sessile drop method". Journal of Electroanalytical Chemistry 2004, 564, 77-83.

              (55)             Saito, M.; Ikuta, H.; Uchimoto, Y.; Wakihara, M.; Yokoyama, S.; Yabe, T.; Yamamoto, M. "Influence of PEG-borate ester as a Lewis acid on ionic conductivity of polymer electrolyte containing Mg-salt". Journal of the Electrochemical Society 2003, 150, A477-A483.

              (54)             Saito, M.; Ikuta, H.; Uchimoto, Y.; Wakihara, M.; Yokoyama, S.; Yabe, T.; Yamamoto, M. "Interaction between the Lewis acid group of a borate ester and various anion species in a polymer electrolyte containing Mg salt". Journal of Physical Chemistry B 2003, 107, 11608-11614.

              (53)             Nishi, N.; Hobara, D.; Yamamoto, M.; Kakiuchi, T. "Chain-length-dependent change in the structure of self-assembled monolayers of n-alkanethiols on Au(111) probed by broad-bandwidth sum frequency generation spectroscopy". Journal of Chemical Physics 2003, 118, 1904-1911.

              (52)             Nishi, N.; Hobara, D.; Yamamoto, M.; Kakiuchi, T. "Total-internal-reflection broad-bandwidth sum frequency generation spectroscopy of hexadecanethiol adsorbed on thin gold film deposited on CaF2". Analytical Sciences 2003, 19, 887-890.

              (51)             Nishi, N.; Hobara, D.; Yamamoto, M.; Kakiuchi, T. "Orientation of o-, m-, and p-methylbenzylmercaptans adsorbed on Au(111) probed by broad-bandwidth sum frequency generation spectroscopy". Langmuir 2003, 19, 6187-6192 

              (50)             Kato, Y.; Suwa, K.; Ikuta, H.; Uchimoto, Y.; Wakihara, M.; Yokoyama, S.; Yabe, T.; Yamamoto, M. "Influence of Lewis acidic borate ester groups on lithium ionic conduction in polymer electrolytes". Journal of Materials Chemistry 2003, 13, 280-285.

              (49)             Kakiuchi, T.; Usui, H.; Hobara, D.; Yamamoto, M. "Voltammetric properties of the reductive desorption of alkanethiol self-assembled monolayers from a metal surface". Langmuir 2002, 18, 5231-5238.

              (48)             Nishi, N.; Izawa, K.; Yamamoto, M.; Kakiuchi, T. "AC-modulated voltfluorometric study of the transient adsorption of Rose Bengal dianions in the transfer across the 1,2-dichloroethane | water interface". Journal of Physical Chemistry B 2001, 105, 8162-8169.

              (47)             Hobara, D.; Yamamoto, M.; Kakiuchi, T. "Reconstruction of Au(111) following the reductive desorption of self-assembled monolayers of 2-mercaptoethanesulfonic acid studied by in situ scanning tunneling microscopy". Chemistry Letters 2001, 374-375.

              (46)             Hobara, D.; Yamamoto, M.; Kakiuchi, T. "Reconstruction of Au(111) following the reductive desorption of self-assembled monolayers of 2-mercaptoethanesulfonic acid studied by in situ scanning tunneling microscopy". Chemistry Letters 2001, 1200-1200.

              (45)             Yamamoto, M.; Kakiuchi, T. “Molecular Dynamics Simulation of the Transfer of a small and a Large Ion Across the Nitrobenzene | Water Interface”, Analytical Science, 2001, 17 Suppl. i239-i240.

              (44)             Yamamoto, M.; Kinoshita, M.; Kakiuchi, T. "Structure of the Pt(111)/liquid interface: a first-principles/RHNC calculation". Electrochimica Acta 2000, 46, 165-174.

              (43)             Nakajima, K.; Fukusumi, Y.; Kimura, K.; Mannami, M.; Yamamoto, M.; Naito, S. "Position-dependent stopping power of low velocity rare gas atoms at a SnTe(001) surface". Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms 1999, 149, 31-37.

              (42)             Hobara, D.; Ueda, K.; Imabayashi, S.; Yamamoto, M.; Kakiuchi, T. "Phase separation of binary self-assembled thiol monolayers of 2-mercaptoethanesulfonic acid and 1-octadecanethiol on Au(111)". Electrochemistry 1999, 67, 1218-1220.

              (41)             Naito, S.; Yamamoto, M.; Doi, M.; Kimura, M. "High-temperature diffusion of hydrogen and deuterium in titanium and Ti3Al". Journal of the Electrochemical Society 1998, 145, 2471-2475.

              (40)             Kaneda, A.; Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Electrical resistivity of zirconium hydrides and deuterides at high temperatures". Journal of Physics-Condensed Matter 1998, 10, 4645-4657.

              (39)             Yamamoto, M.; Kinoshita, M. "Structure of the metal-liquid interface: self-consistent combination of the first-principles metal calculation and an integral equation method". Chemical Physics Letters 1997, 274, 513-517.

              (38)             Yamamoto, M.; Kurahashi, M.; Chan, C. T.; Ho, K. M.; Naito, S. "Theoretical study of nitrogen adsorption on Zr(0001) surface". Surface Science 1997, 387, 300-311.

              (37)             Mannami, M.; Kimura, K.; Narumi, K.; Yamamoto, M.; Naito, S. "Surface channeling of fast ions". Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms 1997, 125, 97-101.

              (36)             Kurahashi, M.; Yamamoto, M.; Mabuchi, M.; Naito, S. "Auger electron spectroscopy and electron energy loss spectroscopy study of the adsorption of nitrogen on a polycrystalline zirconium surface". Journal of Vacuum Science & Technology a-Vacuum Surfaces and Films 1997, 15, 2548-2552.

              (35)             Ashida, Y.; Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Dependence of the third-order coefficients in Landau free energies for bcc->fcc structural transition on hydrogen concentration in zirconium hydrides". Journal of Applied Physics 1997, 82, 1072-1079.

              (34)             Kurahashi, M.; Yamamoto, M; Mabuchi, M. Naito, S. “Vibrational Properties of a Polycrystalline Titanium Surface Studied by Electron Energy-Loss Fine Structure (EELFS) Analysis, Journal of Surface Analysis,  1997, 3, 451-457.

              (33)             Yamamoto, M.; Chan, C. T.; Ho, K. M.; Kurahashi, M.; Naito, S. "First-principles calculation of the longitudinal phonon in the surface-normal direction of a zirconium(0001) slab: Localization mode at the subsurface". Physical Review B 1996, 53, 13772-13776.

              (32)             Yamamoto, M.; Chan, C. T.; Ho, K. M.; Naito, S. "First-principles calculation of oxygen adsorption on Zr(0001) surface: Possible site occupation between the second and the third layer". Physical Review B 1996, 54, 14111-14120.

              (31)             Naito, S.; Yamamoto, M.; Miyoshi, T.; Mabuchi, M.; Doi, M.; Kimura, M. "Isotope effect in the diffusion of hydrogen and deuterium in titanium, Ti88Al12 and Ti3Al". Journal of the Chemical Society-Faraday Transactions 1996, 92, 3407-3410.

              (30)             Miyoshi, T.; Naito, S.; Yamamoto, M.; Doi, M.; Kimura, M. "Diffusion of hydrogen in titanium, Ti88Al12 and Ti3Al". Journal of the Chemical Society-Faraday Transactions 1996, 92, 483-486.

              (29)             Ashida, Y.; Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Calculation of Lindgard and Mouritsen's free energy using recently measured moduli of elasticity for hydrogen in zirconium". Journal of Applied Physics 1996, 80, 3259-3266.

              (28)             Ashida, Y.; Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Measurements of Young's modulus and the modulus of rigidity of the solid solution of hydrogen in zirconium between 300 and 1300 K". Journal of Applied Physics 1996, 80, 3254-3258.

              (27)             Naito, S.; Yamamoto, M.; Doi, M.; Kimura, M. "Dissolution of Hydrogen and Deuterium in Titanium, Ti94Al6 and Ti3Al". Journal of the Chemical Society-Faraday Transactions 1995, 91, 1967-1973.

              (26)             Naito, S.; Yamamoto, M.; Doi, M.; Kimura, M. "Sloping Plateaus in the Pressure-Composition Isotherms of the Titanium-Hydrogen and Ti94Al6-Hydrogen Systems". Journal of the Chemical Society-Faraday Transactions 1995, 91, 4143-4147.

              (25)             Kurahashi, M.; Yamamoto, M.; Mabuchi, M.; Naito, S. "Electron Energy-Less Fine-Structure of a Polycrystalline Titanium Surface". Journal of Physics-Condensed Matter 1995, 7, 37-46.

              (24)             Kurahashi, M.; Yamamoto, M.; Mabuchi, M.; Naito, S. "Electron-Energy-Loss Spectra and Secondary-Electron Emission-Spectra of Zr, ZrN and ZrO2". Journal of Physics-Condensed Matter 1995, 7, 4763-4772.

              (23)             Kurahashi, M.; Yamamoto, M.; Naito, S. "Electron-Energy Loss Spectra of Sc, Ti, V and Their Oxides". Journal of Physics-Condensed Matter 1995, 7, L463-L468.

              (22)             Yamamoto, M.; Chan, C. T.; Ho, K. M. "First-Principles Calculations of the Surface Relaxation and Electronic-Structure of Zr(0001)". Physical Review B 1994, 50, 7932-7939.

              (21)             Naito, S.; Hashitomi, O.; Yamamoto, M.; Baba, Y.; Kimura, M. "Diffusion of Hydrogen in Ti3Al". Journal of the Chemical Society-Faraday Transactions 1994, 90, 2423-2424.

              (20)             Maeda, T.; Naito, S.; Yamamoto, M.; Mabuchi, M.; Hashino, T. "High-Temperature Diffusion of Hydrogen and Deuterium in Palladium". Journal of the Chemical Society-Faraday Transactions 1994, 90, 899-903.

              (19)             Maeda, T.; Naito, S.; Yamamoto, M.; Mabuchi, M. "Effects of Hydrogen and Deuterium Concentration on Measurements of the Solubility and Diffusivity of Hydrogen Isotopes in Yttrium". Journal of the Chemical Society-Faraday Transactions 1994, 90, 1979-1982.

              (18)             Kimura, M.; Tsuchiyama, T.; Naito, S.; Yamamoto, M. "Solubility of Hydrogen and Deuterium in Ti3Al". Journal of the Chemical Society-Faraday Transactions 1994, 90, 1355-1356.

              (17)             Kimura, M.; Yamamoto, M.; Mabuchi, M.; Hashino, T. "Structural Transition between HCP and FCC Structures with Considering Configurations of the Position Vectors Defined by Several Common Stacked Model Hamiltonian". Journal of the Physical Society of Japan 1994, 63, 3714-3728.

              (16)             Kimura, M.; Yamamoto, M.; Mabuchi, M.; Hashino, T. "A Theoretical-Model for the Several Common Stacked Crystals in Arrangement of the Stacking-Sequence of Parallel Atomic Layers in a Simple Crystal Solid". Journal of the Physical Society of Japan 1994, 63, 3661-3670.

              (15)             Satake, T.; Yamamoto, M.; Natio, S.; Mabuchi, M.; Kaneda, A.; Kurahashi, M.; Hashino, T. "Auger-Electron, Electron-Energy-Loss, Secondary-Electron Emission and Secondary-Ion Mass Spectroscopic Studies on the Oxidation of Hafnium at Room-Temperature". Journal of the Chemical Society-Faraday Transactions 1993, 89, 3611-3618

              (14)             Maeda, T.; Naito, S.; Yamamoto, M.; Mabuchi, M.; Hashino, T. "Diffusivity and Solubility of Hydrogen and Deuterium in Yttrium". Journal of the Chemical Society-Faraday Transactions 1993, 89, 4375-4379.

              (13)             Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Adsorption Potential of Hydrogen-Atom on Zirconium". Journal of Physical Chemistry 1992, 96, 3409-3412.

              (12)             Yamamoto, M.; Mabuchi, M.; Naito, S. "Relativistic Self-Consistent Calculation for Hafnium Atoms and Ions Based on a Relativistic Local Density Functional Theory". Journal of Physical Chemistry 1992, 96, 10784-10788.

              (11)             Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Auger-Electron, Electron-Energy Loss and Secondary-Electron Emission Spectroscopic Studies on the Oxidation of Zirconium at High-Temperatures and Room-Temperature". Journal of the Chemical Society-Faraday Transactions 1991, 87, 1591-1599.

              (10)             Maeno, Y.; Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Change in the Work Function of Zirconium by Oxidation at High-Temperatures and Low Oxygen Pressures". Journal of the Chemical Society-Faraday Transactions 1991, 87, 1399-1403.

              (9)               Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Increase in Yields of Secondary Ions by Oxidation of Zirconium at High-Temperatures and Low Oxygen Pressures". Journal of the Chemical Society-Faraday Transactions 1990, 86, 157-164.

              (8)               Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Anomaly in the Rate of Oxygen Absorption by Zirconium Due to the Formation of Oxide at the Surface - Autocatalytic Reaction Model of Oxide Nucleation". Journal of the Chemical Society-Faraday Transactions 1990, 86, 3797-3802.

              (7)               Naito, S.; Yamamoto, M.; Hashino, T. "Solubility and Diffusivity of Hydrogen and Deuterium in Alpha-Hafnium at High-Temperatures". Journal of Physics-Condensed Matter 1990, 2, 1963-1970.

              (6)               Yamamoto, M.; Naito, S.; Mabuchi, M.; Hashino, T. "Kinetics of Oxygen Absorption by Alpha-Zirconium". Journal of Physical Chemistry 1989, 93, 5203-5209.

              (5)               Takeuchi, H.; Naito, S.; Yamamoto, M.; Hashino, T. "Pressure-Dependence of Oxygen Absorption by Metallic Zirconium with a Clean Surface". Journal of the Chemical Society-Faraday Transactions I 1988, 84, 4235-4247.

                (4)                    M. Mannami, Y. Fukusumi, K. Nakajima, K. Narumi, H. Katoh, K. Kimura, M. Yamamoto, S. Naito "Surface electron distribution studied by fast ion-surface scattering"   Scanning Microscopy, in press.

    (I-2) Refereed Proceedings

           (3)                  S. Naito, M. Yamamoto, M. Doi and M. Kimura, “High-temperature Diffusion of Hydrogen and Deuterium in Titanium and Ti3Al”Proc. 191st Electrochem. Soc. Meeting Electrochemical Surface Science of Hydrogen Adsorption on and Absorption into Metals, Alloys and Intermetallics, Montreal, 5-9 May (1997) 301-312.

           (2)                  M. Yamamoto, S. Naito and M. Kinoshita, “First-principles Calculations of Light Element/Metal Surface and Liquid/Metal Interface Systems” Proc. of the special symposium on Advanced Materials, Nogoya, 12-15 May (1998) 373-376.

           (１)                  S. Naito, M. Yamamoto, M. Doi, M. Kimura and Y. H. Ogata, “Diffusivity and Solubility of Hydrogen in Ti-Al alloys” Proc. of the special symposium on Advanced Materials, Nogoya, 12-15 May (1998) 409-412.

    総 説

    （１）山本雅博，「電極表面の第一 原理計算」，表面科学，2003，24，771-778.

    （２）山本雅博，今村裕典，「密度 汎関数法を用いた黒鉛層間化合物の

          第一原理計 算」，炭素，2004，212，81-90.

    （３）山本雅博，「量子化学計算に よる酸化還元電位の算出法」，

          Electrochemistry, 2003, 72, 54-58.

    （４）Masahiro Yamamoto, “Surface Plasmon Resonance (SPR) Theory:

          Tutorial”, Review of Polarography, 2002, 48, 209-237.


    著書

    M. Yamamoto, S. Naito, Y. Maeno, M. Mabuchi and T. Hashino, “Mechanism of oxygen absorption by zirconium”, Trends in Physical Chemistry, 1991, 2 , 125-151.

      山本雅博　分 担執筆「京都大学工学研究科が選ぶ先端技術のキーワード１１４選

      ：分子シミュ レーション」2003　184-185　 日刊工業新聞

    解 説

    　山本雅博，”拡散係数の 第一原理計算”，　化学と 工業，　1991，44　113-114.





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