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東京大学工学部 化学システム工学専攻 山下・牛山研究室

はじめに > 発表論文

*発表論文

　2010-2014　 　2005-2009 　 　2000-2004　

　1995-1999　 　1990-1994　 　1985-1989　 　1980-1984　 　1977-1979　

2010-2014
  1. "The proton conduction mechanism in a material consisting of packed acids" Takaya Ogawa, Takashi Aonuma, Takanori Tamaki, Hidenori Ohashi, Hiroshi Ushiyama, Koichi Yamashita, and Takeo Yamaguchi, Chem. Sci., 5, 4878-4887 (2014).
    http://dx.doi.org/10.1039/c4sc00952e
  2. "Multi-wall effects on the thermal transport properties of nanotube structures"T. Hata, H. Kawai, R. Jono and K. Yamashita Nanotechnology 25 245703 (2014).
    http://dx.doi.org/10.1088/0957-4484/25/24/245703
  3. "Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN" Hiroki Kawai, Koichi Yamashita, Elena Cannuccia, and Andrea Marini, Phys. Rev. B 89, 085202 (2014).
    http://dx.doi.org/10.1103/physrevb.89.085202
  4. "The origin of the strong interfacial charge-transfer absorption in the surface complex between TiO2 and dicyanomethylene compounds", Ryota Jono, Jun-ichi Fujisawa, Hiroshi Segawa and Koichi Yamashita, Phys. Chem. Chem. Phys., 15, 18584-18588 (2013).
    http://dx.doi.org/10.1039/c3cp52844h
  5. “Chirality dependence of quantum thermal transport in carbon nanotubes at low temperatures: A first-principles study”, Tomoyuki Hata, Hiroki Kawai, Tatsuhiko Ohto, and Koichi Yamashita,J. Chem. Phys. 139, 044711 (2013).
    http://dx.doi.org/10.1063/1.4816476
  6. “Ab initio theory for current-induced molecular switching: Melamine on Cu(001)”, Tatsuhiko Ohto, Ivan Rungger, Koichi Yamashita, Hisao Nakamura, and Stefano Sanvito, Phys. Rev. B 87, 205439 (7 pages) (2013).
    http://dx.doi.org/10.1103/physrevb.87.205439
  7. “Unraveling Adsorption Mechanism of Aromatic and Aliphatic Diols on TiO2 Surface by Density Functional Theory Analysis”, Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, and Koichi Yamashita, Phys. Chem. Chem. Phys., in press (2013).
    http://dx.doi.org/10.1039/c3cp50879j
  8. “Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh)”, Jong-Won Song, Koichi Yamashita, and Kimihiko Hirao, J. Chem. Phys. in press (2013).
    http://dx.doi.org/10.1063/1.4772401
  9. “DFT-based first-principle calculation of the carrier activation ratio in the F-doped anatase TiO2 and the thermodynamic analysis of the formation of the TiOF2 phase”, Hideyuki Kamisaka, Nanako Mizuguchi, Tetsuya Hasegawa, Koichi Yamashita, Advanced Chemistry Letters, in press (2013).
  10. “Effect of Isotopic Substitution on Elementary Processes in Dye-Sensitized Solar Cells: Deuterated Amino-Phenyl Acid Dyes on TiO2“, Sergei Manzhos, Hiroshi Segawa fand Koichi Yamashita, Computation, 1, 1-15 (2013).
    http://dx.doi.org/10.3390/computation1010001
  11. “Theoretical studies on the stabilities and reactivities of Ta3N5 surfaces”, Eriko Watanabe、Hiroshi Ushiyama、Koichi Yamashita,　Chem. Phys. Lett. 561-562, 57-62 (2013).
    http://dx.doi.org/10.1016/j.cplett.2012.12.068
  12. “Dynamics of interband transitions in triangular quantum wells due to static and laser fields”, Brijender Dahiya, Vinod Prasad, Koichi Yamashita, J. Luminescence, 136, 240-248 (2013).
    http://dx.doi.org/10.1016/j.jlumin.2012.11.041
  13. “Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO2“, Sergei Manzhos, Hiroshi Segawa and Koichi Yamashita, Phys. Chem. Chem. Phys., 15, 1141-1147 (2013).
    http://dx.doi.org/10.1039/c2cp43448b
  14. “Redox Reaction Mechanisms with Non-triiodide Mediators in Dye-Sensitized Solar Cells by Redox Potential Calculations”, Ryota Jono, Masato Sumita, Yoshitaka Tateyama, and Koichi Yamashita, J. Phys. Chem. Lett. 3, 3581-3584 (2012)
    http://dx.doi.org/10.1021/jz301589a
  15. “Neutron generation via the mechanism adsorption of pressurized deuterium on an electron deficient titanium matrix. An MD-DFT combined analysis on the mechanism of the Ti-D bond formation”, G. Giorgi, P. Belanzoni, T. Asami, K. Yamashita, Int. J. Hydrogen Energy, 37, 18959-18971 (2012).
    http://dx.doi.org/10.1016/j.ijhydene.2012.09.169
  16. “Theoretical studies of solvation effects on 2-(2’-hydroxyphenyl) benzimidazole”, Ayaka Kuroki, Hiroshi Ushiyama, Koichi Yamashita, Chem. Lett., 41, 672-673 (2012).
    http://dx.doi.org/10.1246/cl.2012.672
  17. “Alternative Approach of Generating Entanglement in Quantum Dots by Spatial Phase”, K. Mishima and K. Yamashita, Mol. Physics, 110, 735-742 (2012).
    http://dx.doi.org/10.1080/00268976.2012.668966
  18. “Electrochromism of LixFePO4 induced by Intervalence Charge Transfer Transition”, Sho Furutsuki, Sai-Cheong Chung, Shin-ichi Nishimura, Yusuke Kudo, Koichi Yamashita, and Atsuo Yamada, J. Phys. Chem. C, 116, 15259-15264 (2012).
    http://dx.doi.org/10.1021/jp304221z
  19. "The nature of radiative transitions in TiO2-based nanosheets", Maurizia Palummo, Giacomo Giorgi, Letizia Chiodo, Angel Rubio, Koichi Yamashita, J. Phys. Chem. C, 116, 18495-18503 (2012).
    http://dx.doi.org/10.1021/jp304618n
  20. “Real-time electron dynamics simulation of two-electron transfer reactions induced by nuclear motion”, Yasumitsu Suzuki, Koichi Yamashita, Chem. Phys. Lett. 531, 216-222 (2012).
    http://dx.doi.org/10.1016/j.cplett.2012.01.085
  21. “Theoretical Studies on Photoinduced Charge Separation of Dye-Sensitized Solar Cells”, K. Yamashita, Prepr. Pap – Am. Chem. Soc., Div. Energy Fuels, 57(2) (2012).
  22. “Towards accurate spectroscopic identification of species at catalytic surfaces: anharmonic vibrations of formate on AuPt”, M. Chan, K. Yamashita, T. Carrington, S. Manzhos, MRS Proceedings, 1484 (2012).
    http://dx.doi.org/10.1557/opl.2012.1623
  23. “Theoretical analysis of the solvatochromism of organic dyes differing by the conjugation sequence”, Sergei Manzhos, Makoto Komatsu, Jotaro Nakazaki, Hiroshi Segawa, and Koichi Yamashita, J. Photon. Energy, 2, 028001 (2012).
    http://dx.doi.org/10.1117/1.JPE.2.028001
  24. “Effect of nuclear vibrations, temperature, and orientation on injection and recombination conditions in amino-phenyl acid dyes on TiO2”, S. Manzhos, J. Fujisawa, H. Segawa, K. Yamashita: Proc. SPIE 8438, 843814 (2012).
    http://dx.doi.org/10.1117/12.921133
  25. “Parameterized bases for calculating vibrational spectra directly from ab initio data using rectangular collocation”, M. Chan, S. Manzhos, T. Carrington, K. Yamashita, J. Chem. Theory Comput., 8(6), 2053-2061 (2012).
    http://dx.doi.org/10.1021/ct300248n
  26. “Isotopic substitution as a strategy to control non-adiabatic dynamics in photoelectrochemical cells: surface complexes between TiO2 and dicyanomethylene compounds”, S. Manzhos, J. Fujisawa, H. Segawa, K. Yamashita, Jpn. J. Appl. Phys., 51, 10NE03 (6 pages) (2012).
    http://dx.doi.org/10.1143/jjap.51.10ne03
  27. “Theoretical analysis of the absorption spectra of organic dyes differing by the conjugation sequence: illusion of negative solvatochromism”, S. Manzhos, J. Nakazaki, H. Segawa, K. Yamashita, Proc. SPIE 8435, 84351K (2012)
    http://dx.doi.org/10.1117/12.921135
  28. “Computational dye design by changing the conjugation order: failure of LR-TDDFT to predict relative excitation energies in organic dyes differing by the position of the methane unit”, Sergei Manzhos, Hiroshi Segawa, and Koichi Yamashita, Chem. Phys. Lett., 527, 51-56 (2012).
    http://dx.doi.org/10.1016/j.cplett.2011.12.079
  29. “Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO2”, H. Kamisaka, N. Mizuguchi, K. Yamashita, J. Mater. Sci. 47, 7522-7529 (2012).
    http://dx.doi.org/10.1007/s10853-012-6491-2
  30. “Decoherence of entanglement in Markov approximation in terms of rotating wave approximation”, Kenji Mishima and Koichi Yamashita, J. Comp. Chem. Japan, 11, 17-23 (2012).
    http://dx.doi.org/10.2477/jccj.2011-0016
  31. “The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenil acid dyes on TiO2”, Sergei Manzhos, Hiroshi Segawa, and Koichi Yamashita, PCCP, 14, 1749-1755 (2012).
    http://dx.doi.org/10.1039/c2cp23039a
  32. “Two different lifetimes of charge separated states: A porphyrin-quinone system inf artificial photosynthesis”, Ryota Jono and Koichi Yamashita, J. Phys. Chem, C 116, 1445-1449 (2012).
    http://dx.doi.org/10.1021/jp2075034
  33. “Nonisovalent Alloys for Photovoltaics Applications: Optical and Electronic Properties of IV-Doped III-V Systems”, G. Giorgi, H. Kawai and K. Yamashita, in Third Generation Photovoltaics, ed. V. Fthenakis, In-Tech, 141-166 (2012).
    http://dx.doi.org/10.5772/28087
  34. “Impact of short-range order and clusterization on the bandgap bowing: First-principles calculations on the electronic properties of metastable (GaAs)1-x(Ge2)x alloys”, H. Kawai, G. Giorgi, and K. Yamashita, Phys. Status Solidi B 249, 29-37 (2012).
    http://dx.doi.org/10.1002/pssb.201190040
  35. “A study of interfacial charge transfer bands and recombination in electronical cells with TCNE, TCNQ, and TCNAQ on TiO2”, S. Manzhos, J. Fujisawa, R. Jono, H. Segawa and K.Yamashita, J. Phys. Chem. C, 115, 21487-21493 (2011).
    http://dx.doi.org/10.1021/jp205187a
  36. “Pcking effects in organic donor-acceptor molecular heterojunctions”, Mikiya Fujii and Koichi Yamashita, Chem. Phys. Lett., 514, 146-150 (2011).
    http://dx.doi.org/10.1016/j.cplett.2011.08.055
  37. “Theoretical study of the origin of the large difference in the visible absorption spectra of organic dyes containing a thienylmethine unit and differing by the methine unit position”, Sergei Manzhos, M. Komatsu, J. Nakazaki, Hiroshi Segawa, and Koichi Yamashita, Proc. SPIE 2011, 8109 810908 (2011). (invited article)
    http://dx.doi.org/10.1117/12.893262
  38. “A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof)”, Jong-Won Song, Koichi Yamashita, and Kimihiko Hirao, J. Chem. Phys., 135, 071103 (2011).
    http://dx.doi.org/10.1063/1.3628522
  39. "Excitons at the (001) surface of anatase: Spacial behavior and optical signatures", Giacomo Giorgi, Maurizia Palummo, Letizia Chiodo, Koichi Yamashita, Phys. Rev. B 84, 073404 (2011).
    http://dx.doi.org/10.1103/physrevb.84.073404
  40. “Non-spectral methods for solving the Schroedinger equation for electronic and vibrational problems”, S. Manzhos, T. Carrington and K. Yamashita, J. Phys. Chem. Letters, 2(17), 2193-2199 (2011). (invited Perspectives)
    http://dx.doi.org/10.1021/jz200513h
  41. “Dynamics on ab-initio potential energy surfaces for predictions of reactivity: a general method”, S. Manzhos, K. Yamashita, In Advances in Applied Surface Engineering (eds. S. Kumar Thakur and R. Gopal Krishnan), Research Publishing Services, Singapore, 2011.
    ISBN-10: 9810879229
  42. “On the advantages of a rectangular matrix collocation equation for computing vibrational spectra from small basis sets”, Sergei Manzhos, Koichi Yamashita, Tucker Carrington, Chem. Phys. Lett., 511, 434-439 (2011).
    http://dx.doi.org/10.1016/j.cplett.2011.06.040
  43. “Theoretical studies on new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cells”, K. Mishima and K. Yamashita, Theoretical Chemistry Accounts, 130, 227-236 (2011).
    http://dx.doi.org/10.1007/s00214-011-0963-3
  44. “First-principle study of electronic structure and charge transport at PTCDA molecular layers on Ag(111) and Al(111) electrodes”, T. Ohto, K. Yamashita and H. Nakamura, Phys. Rev. B 84, 045417 (2011).
    http://dx.doi.org/10.1103/physrevb.84.045417
  45. “Amphoteric behavior of Ge in GaAs: an LDA analysis”, G. Giorgi, and K. Yamashita, Modelling and Simulation in Materials Science and Engineering, 19, 035001 (2011).
    http://dx.doi.org/10.1088/0965-0393/19/3/035001
  46. “Ab initio study of Xe-NO(X²Π) and Xe-NO(A²Σ+) potential energy surfaces”, Juan Carlos Castro-Palacio, Keisaku Ishii, Jesus Rubayo-Soneira, and Koichi Yamashita, Procedia Computer Science, 4, 1135-1144 (2011).
    http://dx.doi.org/10.1016/j.procs.2011.04.121
  47. “Clustering and octet-rule violating effect impact on the bandgap bowing: Ab initio calculation on the electronic and optical properties of (GaAs)1-x(Ge2)x alloys”, H. Kawai, G. Giorgi, and K. Yamashita, Chem. Lett., 40, 770-772 (2011)
    http://dx.doi.org/10.1246/cl.2011.770
  48. “Theoretical study of interstitial oxygen atom in anatase and rutile TiO2: Electron trapping and elongation of the r(O-O)bond”, H. Kamisaka and K. Yamashita, J. Phys. Chem. C, 115, 8265-8273 (2011).
    http://dx.doi.org/10.1021/jp110648q
  49. "Theoretical Studies on Proton Transfer among High Density of Acid Groups: Surface of Zirconium Phosphate with Adsorbed Water Molecules", T. Ogawa, H. Ushiyama, J-H. Lee, T. Yamaguchi, K. Yamashita, J. Phys. Chem. C, 115, 5599-5606 (2011).
    http://dx.doi.org/10.1021/jp107767d
  50. “Solving the vibrational Schroedinger equation without a potential energy surface using a combined neutral network collocation approach”, Sergei Manzhos, Koichi Yamashita, and Tucker Carrington Jr., In Computer Physics, 237-266, Columbus, F., Ed. (Nova Science Publishers, Inc., Hauppauge NY, 2011).
    ISBN-10:
  51. ”Theoretical Study of the Surface Complex of TiO2 and TCNQ: Interfacial Charge Transfer Transitions”, Ryota Jono, Jun-ichi Fujisawa, Hiroshi Segawa, Koichi Yamashita, J. Phys. Chem. Lett., 2 1167-1170 (2011).
    http://dx.doi.org/10.1021/jz200390g
  52. “A model for recombination in Type II dye-sensitized solar cells: catechol-thiophene dyes”, Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita, Chem. Phys. Lett. 504, 230-235 (2011).
    http://dx.doi.org/10.1016/j.cplett.2011.01.068
  53. “Free-time and fixed end-point multi-target optimal control theory: Application to quantum computing", K. Mishima and K. Yamashita, Chem. Phys., 379,13-22 (2011).
    http://dx.doi.org/10.1016/j.chemphys.2010.10.003
  54. “Stress analysis of silicon nanosheets with nanotechnological functionalization”. G. Giorgi and K. Yamashita, Science of Advanced Materials, 3, 436-443 (2011).
    http://dx.doi.org/10.1166/sam.2011.1162
  55. “Functionalization of atomically flat, hydrogen terminated, 1x1 and 2x1(100) silicon surfaces via reaction with 1-alkyne; a DFT study”. P. Belanzoni, G. Giorgi and K. Yamashita, Science of Advanced Materials, 3, 436-443 (2011).
    http://dx.doi.org/10.1166/sam.2011.1160
  56. “Derivative coupling constants of NK1, NK7 dyes and their relation to excited state dynamics in solar cell applications”, S. Manzhos, H. Segawa, and K. Yamashita, Chem. Phys. Lett, 501, 580-586 (2011)
    http://dx.doi.org/10.1016/j.cplett.2010.11.049
  57. “Extracting Functional Dependence from Sparse Data Using Dimensionality Reduction: Application to Potential Energy Surface Construction”, Sergei Manzhos, Koichi Yamashita, and Tucker Carrington Jr., in Coping with Complexity: Model Reduction and Data Analysis, p.133-149. (Eds.A. N. Gorban, D. Roose, Springer, Berlin, 2011).
    http://dx.doi.org/10.1007/978-3-642-14941-2_7
  58. “Calculation of vibrational frequencies of H2O on Pt(111) including anharmonicity and coupling and directly from ab initio points with a molecule-independent method”, S. Manzhos, T. Carrington Jr. and K. Yamashita, Surf. Science, 605, 616-622 (2010).
    http://dx.doi.org/10.1016/j.susc.2010.12.028
  59. “Redox-responsive molecular helices with highly condensed π-clouds”, E. Ohta, H. Sato, S. Ando, A.Kosaka, T. Fukushima, D. Hashizume, M. Yamasaki, K. Hasegawa, A. Muraoka, H. Ushiyama, K. Yamashita and T. Aida, Nature Chem., 3, 68-73 (2010).
    http://dx.doi.org/10.1038/nchem.900
  60. “Ionization of the H atom in ultrashort chirped laser pulses”, Vinod Prasad, Brijender Dahiya and Koichi Yamashita, Phys. Scr. 82, 055302(7pp) (2010).
    http://dx.doi.org/10.1088/0031-8949/82/05/055302
  61. “First-principles study of charge-density waves on Cu surfaces covered by In, Pb, and Bi atoms: Analysis of electronic structure and surface phonons”, T. Ohto, A. Nojima, K. Yamashita and H. Nakamura, Phys. Rev. B, 82, 155415 (1-12) (2010).
    http://dx.doi.org/10.1103/physrevb.82.155415
  62. “DFT-based Theoretical Calculations of Nb- and W-doped Anatase TiO2: Complex Formation between W dopants and Oxygen Vacancies”, Hideyuki Kamisaka, Takahiro Suenaga, Hisao Nakamura, Koichi Yamashita, J. Phys. Chem. C, 114, 12777-12783 (2010).
    http://dx.doi.org/10.1021/jp104355q
  63. “Possibility of Multi-Conformational Structure of Mismatch DNA Nucleobase in the Presence of Silver(I) Ions”, Hideaki Miyachi, Toru Matsui, Yasuteru Shigeta,, Koichi Yamashita, Kimihiko Hirao, Chem. Phys. Lett., 495, 125-130 (2010).
    http://dx.doi.org/10.1016/j.cplett.2010.06.052
  64. “Argon Solid Response upon Rydberg Photoexcitation of the NO Chromosphore: Case of Using ab Initio Potential Energy Surfaces and Comparison to Similar Studied Systems", J. Castro Palacio, K. Ishii, F. Ayala, J. Rubayo Soneira, K. Yamashita, J. Phys. Chem. A, 114, 9673-9680 (2010).
    http://dx.doi.org/10.1021/jp101181v
  65. “Theoretical and Experimental Studies on Reaction Mechanism for Aerobic Alcohol Oxidation by Supported Ruthenium Hydroxide Catalysts", F. Nikaidou, H. Ushiyama, K. Yamaguchi, K. Yamashita, N. Mizuno, J. Phys. Chem. C, 114, 10873-10880 (2010).
    http://dx.doi.org/10.1021/jp101692j
  66. “Theoretical Studies on the Mechanism of Proton Transfer at the Surface of Zirconium Phosphate”, Takaya Ogawa, Hiroshi Ushiyama, Koichi Yamashita, Ju-Myeung Lee, Takeo Yamaguchi, Chem. Lett. 39, 736-737 (2010).
    http://dx.doi.org/10.1246/cl.2010.736
  67. “Three-body interactions in clusters CO-(pH2)n”, Sergei Manzhos , Kosuke Nakai, and Koichi Yamashita, Chem. Phys. Lett., 493, 229-233 (2010).
    http://dx.doi.org/10.1016/j.cplett.2010.05.055
  68. "Quantum computing and entanglement generation using intramolecular degrees of freedom", K. Mishima and K. Yamashita, in Advances of Multi-Photon Processes and Spectroscopy (vol. 19), World Scientific, Singapore, (2010).
    http://dx.doi.org/10.1142/9789814293594_0007
  69. “Real-time electron dynamics simulation on the adsorption of an oxygen molecule on Pt and Au clusters”, Yasumitsu Suzuki and Koichi Yamashita, Chem. Phys. Lett., 486, 48-52 (2010).
    http://dx.doi.org/10.1016/j.cplett.2009.12.094
  70. “A model for the dissociative adsorption of N2O on Cu(100) using a continuous energy surface”, Sergei Manzhos and Koichi Yamashita, Surf. Science, 604, 555-561 (2010).
    http://dx.doi.org/10.1016/j.susc.2009.12.025
  71. “On the chemical origin of the gap bowing in (GaAs)1-xGe2x alloys: a combined DFT+QSGW study”, G. Giorgi, M. van Schilfgaarde, A. Korkin and K. Yamashita, Nano Research Lett., 5, 469-477 (2010).
    http://dx.doi.org/10.1007/s11671-009-9516-2
  72. “Quantum computing using molecular vibrational and rotational modes of open-shell 14N16O molecule”, K. Mishima and K. Yamashita, Chem. Phys. 367, 63-74 (2010).
    http://dx.doi.org/10.1016/j.chemphys.2009.11.007

2005-2009
  1. “Modeling and simulation of photocatalytic reactions at TiO2 surfaces”, H. Kamisaka and K. Yamashita, in On Solar Hydrogen & Nanotechnology (Ed. L. Vayssieres, WILEY-VCH, 2009).
    http://dx.doi.org/10.1002/9780470823996.ch2
  2. “Theoretical aspects of charge transfer/transport at interfaces and reaction dynamics”, H. Nakamura and K. Yamashita, in Molecular Nano dynamics, Vol. II: Active Surfaces, Single Crystal and Single Biocells , p. 357-399 (Ed. H. Fukumura, M. Irie, Y. Iwasawa, H. Masuhara, and K. Uosaki, WILEY-VCH, 2009).
    http://dx.doi.org/10.1002/9783527627820.ch20
  3. "An ab initio study of the Ar-NO(A2Σ+) intermolecular potential", Juan Carlos Castro-Palacio, Keisaku Ishii, Jesus Rubayo-Soneira, and Koichi Yamashita, J. Chem. Phys. 131, 044506 (2009).
    http://dx.doi.org/10.1063/1.3185347
  4. “Free-Time and Fixed End-Point Optimal Control Theory in Dissipative Media: Application to Entanglement Generation and Maintenance” K. Mishima and K. Yamashita, J. Chem. Phys., 131, 14109 (2009).
    http://dx.doi.org/10.1063/1.3159002
  5. “DFT-based First- principle Calculation of Nb-doped anatase TiO2 and its Interactions with Oxygen Vacancies and Interstitial Oxygen”, H. Kamisaka, T. Hitosugi, T. Suenaga, T. Hasegawa, K.Yamashita, J. Chem. Phys. 131, 034702(10pp) (2009).
    http://dx.doi.org/10.1063/1.3157283
  6. “Fitting sparse multidimensional data with low-dimensional terms”, Sergei Manzhos, Koichi Yamashita, and Tucker Carrington Jr., Comp. Phys. Comm., 180, 2002-2012 (2009).
    http://dx.doi.org/10.1016/j.cpc.2009.05.022
  7. “Quantum Computing using Rotational Modes of Two Polar Molecules”, K. Mishima and K. Yamashita, Chem. Phys., 361, 106 (2009).
    http://dx.doi.org/10.1016/j.chemphys.2009.05.014
  8. “Impact of the crystal structure of HfO2 on the transport properties of model HfO2/Si/HfO2 silicon-on-insulator field effect transistors: A combined DFT-scattering theory approach”, G. Giorgi, L. R. L. Fonseca, A. Korkin, and K. Yamashita, Phys. Rev. B, 79, 235308(9pp) (2009).
    http://dx.doi.org/10.1103/physrevb.79.235308
  9. “Using a neural network based method to solve the vibrational Schrödinger equation for H2O”, Sergei Manzhos, Koichi Yamashita, and Tucker Carrington Jr., Chem. Phys. Lett. 474, 217-221 (2009).
    http://dx.doi.org/10.1016/j.cplett.2009.04.031
  10. “First principle calculations of solvated electron at protic solvent-titanium oxide interfaces with vacancies”, Takanori Koitaya, Hisao Nakamura, and Koichi Yamashita, J. Phys. Chem. C, 113, 7236-7245 (2009).
    http://dx.doi.org/10.1021/jp809596q
  11. “A theoretical study of molecular conduction: V. Non-equilibrium Green’s function – based Moller Plesset approach”, T. Shimazaki and K. Yamashita, Int. J. Quant. Chem., 109, 1834-1840 (2009).
    http://dx.doi.org/10.1063/1.2177652
  12. “Decoherence of intramolecular vibrational entanglement in polyatomic molecules”, K. Mishima and K. Yamashita, Int. J. Quant. Chem., 109, 1827-1833 (2009).
    http://dx.doi.org/10.1002/qua.21984
  13. "Free-Time and Fixed End-Point Optimal Control Theory in Quantum Mechanics: Application to Entanglement Generation”, K. Mishima and K. Yamashita, J. Chem. Phys., 130, 034108(11pp) (2009).
    http://dx.doi.org/10.1063/1.3062860
  14. "An efficient ab initio method for inelastic transport in nanoscale devices: Analysis of inelastic electron tunneling spectroscopy”, H.Nakamura, K. Yamashita, A. R. Rocha, and S. Sanvito, Phys. Rev. B, 78, 235420 (2008).
    http://dx.doi.org/10.1103/physrevb.78.235420
  15. "Electronic band structure of transparent conductor: Nb-doped anatase TiO2”, T. Hitosugi, H. Kamisaka, K. Yamashita, H. Nogawa, Y. Furubayashi, S. Nakao, N. Yamada, A. Chikamatsu, H. Kumigashira, M. Oshima, Y. Hirose, T. Shimada, and T. Hasegawa, Appl. Phys. Express, 1, 111203 (3pp) (2008).
    http://dx.doi.org/10.1143/apex.1.111203
  16. "Bell State Generation of Multi-Level Systems in the Presence of Complex Entangling Interactions”, K. Mishima and K. Yamashita, Chem. Phys., 352, 281-290 (2008).
    http://dx.doi.org/10.1016/j.chemphys.2008.06.018
  17. "Model calculation of the electron-phonon coupling in Cs/Cu(111)”, A. Nojima, K. Yamashita, and B. Hellsing, Phys. Rev. B, 78, 035417 (2008).
    http://dx.doi.org/10.1103/physrevb.78.035417
  18. "Model Eliashberg functions for surface states", A. Nojima, K. Yamashita, and B. Hellsing, Applied Surface Science, 254, 7938-3941 (2008).
    http://dx.doi.org/10.1016/j.apsusc.2008.03.187
  19. “Zirconium and Hafnium Oxide Interface with Silicon: Computational Study of Stress and Strain Effects”, G. Giorgi, A. Korkin and K. Yamashita, Comp. Materials Science, 43, 930-937 (2008).
    http://dx.doi.org/10.1016/j.commatsci.2008.02.007
  20. "Ab Initio Study of Temperature and Pressure Dependence of Energy and Phonon-Induced Dephasing of Electronic Excitations in CdSe and PbSe Quantum Dots", H.Kamisaka, S.V.Kilina, K.Yamashita and O.V.Prezhdo, J. Phys. Chem. C 112, 7800-7808 (2008).
    http://dx.doi.org/10.1021/jp710435q
  21. “Entanglement of Angular Momenta of Atoms and Molecules”, K. Mishima and K. Yamashita, Int. J. Quant. Chem., 106, 1352-1357 (2008)
    http://dx.doi.org/10.1002/qua.21644
  22. “Calculational Aspects of Electron-Phonon Coupling at Surfaces”, A. Nojima, K. Yamashita, and B. Hellsing, Journal of Physics: Condensed Matter, 20, 224017(5pp) (2008).
    http://dx.doi.org/10.1088/0953-8984/20/22/224017
  23. "Systematic Study on Quantum Confinement and Waveguide Effects for Elastic and Inelastic Curents in Atomic Gold Wire: Importance of the Phase Factor for Modeling Electrodes", H.Nakamura and K.Yamashita, Nano Lett.,8, 6-12 (2008).
    http://dx.doi.org/10.1021/nl071281c
  24. "Quantum Computing Using Molecular Electronic and Vibrational Modes", K.Mishima, K.Tokumo and K.Yamashita, Chem. Phys.343, 61-75 (2008).
    http://dx.doi.org/10.1080/00268970701439573
  25. "Partitioning of Entangling Interactions in terms of Rotating Wave Approximation: An Approach to the Bell State Generation by Laser Fields", K.Mishima and K.Yamashita, Chem. Phys., 342, 141-150 (2007).
    http://dx.doi.org/10.1016/j.chemphys.2007.09.041
  26. "Ab initio study of Vibrational Dephasing of Electronic Excitations in Semiconducting Carbon Nanotubes", B.F.Habenicht, H.Kamisaka, K.Yamashita and O.V.Prezhdo, Nano Lett., 7(11), 3260-3265 (2007).
    http://dx.doi.org/10.1021/nl0710699
  27. "Ab initio study of KN", K.Ishii, T.Taketsugu and K.Yamashita, J. Chem. Phys., 127, 194307 (2007).
    http://dx.doi.org/10.1063/1.2794035
  28. "A theoretical study of molecular conduction: IV. A three-terminal molecular device", T.Shimazaki and K.Yamashita, Nanotechnology,18, 424012(9pp) (2007).
    http://dx.doi.org/10.1088/0957-4484/18/42/424012
  29. "The surface stress of the (110) and (100) surfaces of rutile TiO2 and the effect of water adsorbents", H.Kamisaka and K.Yamashita, Surf. Sci.601, 4824-4836 (2007).
    http://dx.doi.org/10.1016/j.susc.2007.07.033
  30. "Comparison of the Mechanisms of Enhanced Ionization of H2 and H3+ in Intense Laser Fields", N.Suzuki, I.Kawata and K.Yamashita, Chem. Phys., 338, 348-353 (2007).
    http://dx.doi.org/10.1016/j.chemphys.2007.05.018
  31. "Generation and control of entanglement and arbitrary superposition states in molecular vibrational and rotational modes by using sequential chirped pulses", K.Mishima, K.Shioya and K.Yamashita, Chem. Phys. Lett., 442, 58-64 (2007).
    http://dx.doi.org/10.1016/j.cplett.2007.05.045
  32. "Quantum Computing Using Molecular Vibrational and Rotational Modes", K.Shioya, K.Mishima and K.Yamashita, Mol. Phys., 105, 1283-1295 (2007).
    http://dx.doi.org/10.1080/00268970701439573
  33. "A theoretical study of hydrogen adsorption and diffusion on a W(110) surface", A.Nojima and K.Yamashita, Surf. Sci., 601, 3003-3011 (2007).
    http://dx.doi.org/10.1016/j.susc.2007.05.019
  34. "Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity", J.C.Castro-Palacios, J.Rubayo-Soneira, K.Ishii and K.Yamashita, J. Chem. Phys. 126 134315 (2007).
    http://dx.doi.org/10.1063/1.2715947
  35. "Efficient molecular orbital approach to the self-consistent calculation of molecular junctions", H.Nakamura and K.Yamashita, J. Chem. Phys. 125, 194106-1－194106-12 (2006).
    http://dx.doi.org/10.1063/1.2388264
  36. "Ultrafast vibrationally-induced dephasing of electronic excitations in PbSe quantum dots", H.Kamisaka, S.V.Kilina, K.Yamashita and O.V.Prezhdo, Nano Lett. 6, 2295-2300 (2006).
    http://dx.doi.org/10.1021/nl0617383
  37. "Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule", K.Ishii, T.Taketsugu, K.Yamashita, Chem. Phys. Lett. 427, 1-4 (2006).
    http://dx.doi.org/10.1016/j.cplett.2006.04.101
  38. "Theoretical study of the photodesorption mechanism of Nitric Oxide on a Ag(111) surface: A nonequilibrium Green's function approach to hot-electron tunneling", H.Nakamura and K.Yamashita, J. Chem. Phys. 125, 84708-1－84708-12 (2006).
    http://dx.doi.org/10.1063/1.2338027
  39. "Surface stress of water absorbed TiO2 surfaces", H.Kamisaka and K.Yamashita, Proc. SPIE, 6340, 634004-1－634004-8 (2006).
    http://dx.doi.org/10.1117/12.680239
  40. "Effect of laser field ellipticity on the rovibrational excitations of a diatomic molecule", V.Prasad and K.Yamashita, Chem. Phys. Lett. 426, 8-12 (2006).
    http://dx.doi.org/10.1016/j.cplett.2006.04.120
  41. "Nanostructure of silver metal produced photochemically in TiO2 films and the mechanism of the resulting photochromic behavior", K.L.Kelly and K.Yamashita, J. Phys. Chem. B, 110, 7743-7749 (2006).
    http://dx.doi.org/10.1021/jp0550917
  42. A.Korkin, H.Kamisaka, K.Yamashita, A.Safonov and A.Bagatur’yants”, in "Combinatorial Methods and Informatics in Materials Science", MRS 894, 283-293 (2006).
    ISBN-10: 1558998489
  43. "Computational study of ZrSiO4 Polymorphs", A.Korkin, H.Kamisaka, K.Yamashita, A.Safonov and A.Bagatur’yants”, Appl. Phys. Lett. 88, 181913-1－181913-3 (2006).
    http://dx.doi.org/10.1557/proc-0894-ll08-03
  44. "A theoretical study of molecular conduction: III. An NEGF-based HF approach", T.Shimazaki, Y.Xue, M.A.Ratner and K.Yamashita, J. Chem. Phys. 124, 114708 (2006).
    http://dx.doi.org/10.1002/qua.21994
  45. "A Theoretical Study of Point Defects in Zirconia-Silicon Interfaces", M.Nakatomi and K.Yamashita, Int. J. High Speed Electronics and Systems, 16, 389-396 (2006).
    http://dx.doi.org/10.1142/9789812773081_0022
  46. "Theoretical elucidation of the unusually high [HNC/HCN] abundance ratio in interstellar space: 2-dimensional and 2-states quantum wavepacket dynamics study on the branching ration of the dissociative recombination reaction HCNH+ + e- → HNC/HCN + H", K.Ishii, A.Tajima, T.Taketsugu and K.Yamashita, Astrophys. J., 636, 927-931 (2006).
    http://dx.doi.org/10.1086/498343
  47. "A theoretical study of molecular conduction: I. Perturbation expansions of the Green’s functions", T.Shimazaki and K.Yamashita, Int. J. Quant. Chem. 106, 803-813 (2006).
    http://dx.doi.org/10.1002/qua.20819
  48. "A theoretical study of molecular conduction: II. An HF approach to transmission probability", T.Shimazaki, H.Maruyama, Y.Asai and K.Yamashita, J. Chem. Phys. 123, 164111 (2005).
    http://dx.doi.org/10.1063/1.2074127
  49. "Crystallization in HfO2 gate insulators with annealing studied by valence-band photoemission and x-ray absorption spectroscopy", S.Toyoda, J.Okabayashi, H.Kumigashira, M.Oshima, M.Niwa, K.Usuda, G.L.Liu and K.Yamashita, J. Appl. Phys. 97, 104507 (2005).
    http://dx.doi.org/10.1063/1.1899228
  50. "Ab initio Study on Optimal Control of Ammonia Molecular Vibrational Wavepackets: Towards Molecular Quantum Computing", S.Suzuki, K.Mishima and K.Yamashita, Chem. Phys. Lett. 410, 358-364 (2005).
    http://dx.doi.org/10.1016/j.cplett.2005.05.090
  51. "Theoretical Study of Structure and Optical Properties of Carbon-doped Rutile and Anatase Titanium Oxides", H.Kamisaka, T.Adachi and K.Yamashita, J. Chem. Phys. 123, 84704 (2005).
    http://dx.doi.org/10.1063/1.2007630
  52. "Electron tunneling of photochemical reactions on metal surfaces: NEGF-DFT approach to photon energy dependence of reaction probability", H.Nakamura and K.Yamashita, J. Chem. Phys. 122, 194706 (2005).
    http://dx.doi.org/10.1063/1.1902946
  53. "A Theoretical Study on the Rate Constant of the Hole Transfer in DNA", T.Shimazaki, Y.Asai and K.Yamashita, J. Phys. Chem. 109, 1295 (2005).
    http://dx.doi.org/10.1021/jp047456d
  54. "A FLUX-FLUX CROSS-CORRELATION FUNCTION APPROACH TO SELF-DIFFUSION OF HYDROGEN ATOM ON A CU(111) SURFACE", T.Taniike and K.Yamashita, J. Theo. Comp. Chem. 4, 1-15 (2005).
    http://dx.doi.org/10.1142/S0219633605001398

2000-2004
  1. "A Theoretical Study of Vibrational Relaxation of NO Absorbed on a Pt(111) Surface: Multi-dimensional and Multi-phonon Study", A.Abe and K.Yamashita, Chem. Phys. Lett. 393, 331-337 (2004).
    http://dx.doi.org/10.1016/j.cplett.2004.04.117
  2. "A Hybrid Quantum/Classical Correlation Function Approach to Surface Diffusions", T.Taniike and K.Yamashita, Chem. Phys. 304, 159-168 (2004).
    http://dx.doi.org/10.1016/j.chemphys.2004.06.035
  3. "Ab initio Study on the Spin-Forbidden Reaction HNO(1A') +H2 → NH(3Σ) + H2O", M.Yamamoto, Y.Maruyama, K.Yamashita and M.Sadakata, J. Mol. Struct: THEOCHEM, 674, 55-59 (2004).
    http://dx.doi.org/10.1016/j.theochem.2004.01.007
  4. "Local Electronic Excitation Mechanism for Nanofabrication of Polydiacetylene Molecular Wire", Y.Asai, S.Hirata and K.Yamashita, J. Phys. Soc. Jpn. 72, 3286-3290 (2003).
    http://dx.doi.org/10.1143/jpsj.72.3286
  5. "Effects of Vibrational Relaxation on the Photodesorption of NO from Pt(111): A Density Matrix Study", A.Abe and K.Yamashita, J. Chem. Phys. 119, 9710-9718 (2003).
    http://dx.doi.org/10.1063/1.1615474
  6. "A Wavepacket Study on Translational Energy Distributions of the Photo-stimulated Desorbed Xe from an Oxidized Si(001) Surface", A.Abe and K.Yamashita, Bull. Korean Chem. Soc., 24, 691-694 (2003)
    http://dx.doi.org/10.5012/bkcs.2003.24.6.691
  7. "STM- and Laser-Driven Atom Switch: An Open-System Density Matrix Study for H/Si(100)", A.Abe, K.Yamashita and P.Saalfrank, Phys. Rev. B, 67, 235411-1-235411-9 (2003).
    http://dx.doi.org/10.1103/physrevb.67.235411
  8. "A DFT Study on the Reaction of O- with CH3F", M.Yamamoto, K.Yamashita and M.Sadakata, THEOCHEM, 634, 31-39 (2003).
    http://dx.doi.org/10.1016/s0166-1280(03)00282-3
  9. "Quantum Chemical Study on Dielectric Constants of Siloxane and its Derivatives", T.Adachi and K.Yamashita, Advanced Metallization Conference, Tokyo, 2002, 677-682 (2003)
  10. "Quantum Chemical Calculations on Al-CVD using DMEAA: Surface Reaction Mechanism of AlH3 on Al(111)", T.Nakajima, M.Nakatomi and K.Yamashita, Mol. Physics, 101, 267-276 (2003).
    http://dx.doi.org/10.1080/00268970210162817
  11. "Theoretical Study on Molecular Excitation using Chirped Pulses in the Condensed Phase", Y.Nagata and K.Yamashita, Chem. Phys. Lett., 364, 144-151(2002).
    http://dx.doi.org/10.1016/s0009-2614(02)01292-7
  12. "Theoretical Study on the Elementary Reaction Rates of Aluminum CVD", M.Nakatomi, T.Nakajima and K.Yamashita, Advanced Metallization Conference, Tokyo, 2001, 673-678 (2002).
  13. "Control of Chemical Reactions by using Chirped Laser Pulses", J.Shimamura, K.Mishima and K.Yamashita, in "Laser Control and Manipulation of Molecules", ACS Symp. Ser. 821, 81-97 (2002).
    http://dx.doi.org/10.1021/bk-2002-0821.ch006
  14. "Study of the Reactions of O- with CF4 and CHF3 by ab initio Calculations", M.Yamamoto, K.Yamashita and M.Sadakata, Bull. Chem. Soc. Japan, 75, 1483-1491 (2002).
    http://dx.doi.org/10.1246/bcsj.75.1483
  15. "Density Functional Study on the Adsorption and Surface Reactions on SiO2 in TiN-CVD using TiCl4 and NH3", T.Tanaka, T.Nakajima and K.Yamashita, Thin Solid Films, 409, 51-57 (2002).
    http://dx.doi.org/10.1016/s0040-6090(02)00103-7
  16. "Density Functional Study on the Reactivity of Oxidized Aluminum Surfaces: Effects of Adsorbed Metallic Atoms (Au, Cu, Ti, V)", T.Tanaka, T.Nakajima and K.Yamashita, Thin Solid Films, 409, 66-73 (2002).
    http://dx.doi.org/10.1016/s0040-6090(02)00105-0
  17. "The Fourier Method for Tri-atomic Systems in Quest of the Optimal Coordinate System", G.Katz, K.Yamashita, Y.Zeiri and R.Kosloff, J. Chem. Phys. 116, 4403-4414(2002).
    http://dx.doi.org/10.1063/1.1448285
  18. "The Surface Reaction Mechanism on Al (111)", T.Nakajima and K.Yamashita, Bull. Chem. Soc. Japan, 74, 2279-2283 (2001).
    http://dx.doi.org/10.1246/bcsj.74.2279
  19. "Electric Field effects on Electron Transfer between H+ and Carbon-Based Electrode Surfaces: A DFT and Anderson-Newns Hamiltonian Analysis Study", T.Ohwaki, T.Murai and K.Yamashita, Bull. Chem. Soc. Jpn. 75, 45-54 (2002).
    http://dx.doi.org/10.1246/bcsj.75.45
  20. "Theoretical Study on the Photo-Stimulated Desorption of Xe from an Oxidized Si(001) Surface", A.Abe and K.Yamashita, Chem. Phys. Lett. 343, 143-150 (2001).
    http://dx.doi.org/10.1016/s0009-2614(01)00527-9
  21. "Theoretical Study on the Adsorption of DMAH on Hydrogen Terminated Si(111) Surfaces", T.Matsuwaki, T.Nakajima and K.Yamashita, J. de Physique, 11, 63-68 (2001).
    http://dx.doi.org/10.1051/jp4:2001308
  22. "A Theoretical Study on Al-CVD using Dimethylethylamine Alane", H.Tsuji, T.Nakajima, and K.Yamashita, Advanced Metallization Conference, Tokyo, 2000, 685-690 (2001).
  23. "A Theoretical Study on Chirped Coherent Raman Spectroscopy", K.Mishima and K.Yamashita, J. Phys. Chem. A 105, 2867-2878 (2001).
    http://dx.doi.org/10.1021/jp003592g
  24. "Electric Field Effects on the Adsorption, Charge Transfer and Vibrational State at Metal Electrodes: A DFT Study on H2O/Pt(111), H2O/Pt(100) and (H2O)2/Pt(111)", T.Ohwaki, K.Kamegai and K.Yamashita, Bull. Chem. Soc. Japan, 74, 1021-1029 (2001).
    http://dx.doi.org/10.1246/bcsj.74.1021
  25. "A DFT Study of Electric Field Effects on Proton Transfer Reactions at H + (H2O)/Pt(111) and Ag(111)", T.Ohwaki and K.Yamashita, J. Electroalal. Chem., 504, 71-77 (2001).
    http://dx.doi.org/10.1016/s0022-0728(01)00430-2
  26. "Absorption Spectra of Alkali Atoms (Li, Na, K) Attached to Superfluid Helium Clusters: A Path Integral Monte Carlo Study", A. Nakayama and K. Yamashita, in "Spectral Line Shapes", Vol.11, 265-272 (2001).
    http://dx.doi.org/10.1063/1.1370636
  27. "Path Integral Monte Carlo Study on the Structure and Absorption Spectra of Alkali Atoms (Li, Na, K) Attached to Superfluid Helium Clusters", A.Nakayama and K.Yamashita, J. Chem. Phys., 114, 780-791 (2000).
    http://dx.doi.org/10.1063/1.1322071
  28. "Elementary Reaction Simulation of Al-CVD using Dimethylaluminumhydride", M.Sugiyama, T.Nakajima, H.Itoh, J.Aoyama, Y.Egashira, K.Yamashita, H.Komiyama and Y.Shimogaki, Interconn. and Contact Mettall. for ULSI, Proceedings of 196th Meeting of the Electrochem. Soc. (2000).
  29. "Elementary Surface Reaction Simulation of Aluminum Chemical Vapor Deposition from Dimethylaluminumhydride based on ab initio Calculations: Theoretical Optimization Procedure (2)", M.Sugiyama, T.Nakajima, T.Tanaka, H.Itoh, J.Aoyama, Y.Egashira, K.Yamashita, H.Komiyama and Y.Shimogaki, Japan. J. of Appl. Phys., 39, 6501-6512 (2000).
    http://dx.doi.org/10.1143/jjap.39.6501
  30. "Quantum Model Simulation of Complete S0 → S1 Population Transfer by Means of Intense Laser Pulses with Opposite Chirp", J.Manz, H.Naundorf, K.Yamashita and Y.Zhao, J. Chem. Phys., 113, 8969-8980 (2000).
    http://dx.doi.org/10.1063/1.1319347
  31. "Raman Spectroscopic Study of Methanol-Water Interaction and Methanol Oxidation in High Pressure and High Temperature Water", S.Koda, C.J.Martino, S.Kuroiwa, T.Ebukuro, A.Takami, Y.Oshima and K.Yamashita, Proc. Of 13th Int. Conf. On Prop. Of Water and Steam, Toronto, Sept. 12-16, p402-408 (1999).
  32. "Theoretical Study on the Structure of Na+-doped Helium Clusters: Path Integral Monte Carlo Calculations", A.Nakayama and K. Yamashita, J. Chem. Phys., 112, 10966-10975 (2000).
    http://dx.doi.org/10.1063/1.481736
  33. "Theoretical Study on the Reactivity of Oxidized Aluminum Surfaces: Effects of Adsorbed Metallic Atoms (Au, Cu, Ti, V)", T.Tanaka, T.Nakajima and K.Yamashita, Advanced Metallization Conference, Tokyo, 1999, 551-556 (2000).
  34. "Surface Reaction Model of Al Growth using DMAH: Elementary Reaction Simulation and Surface Analysis", M.Sugiyama, H.Ogawa, T.Nakajima, H.Itoh, J.Aoyama, Y.Egashira, K.Yamashita, Y.Horiike, H.Komiyama and Y.Shimogaki, Advanced Metallization Conference, Tokyo, 1999, 545-550 (2000).
  35. "A Theoretical Study of Aluminum Chemical Vapor Deposition from Dimethylaluminium Hydride: A Reaction Mechanism on Al(111)", T.Nakajima, T.Tanaka and K.Yamashita, Surf. Sci., 444, 99-112 (2000).
    http://dx.doi.org/10.1016/s0039-6028(99)00980-2

1995-1999
  1. "Electric Field Effects on the Adsorption and Charge Transfer on Metal Electrodes: A DFT Study on H + (H2O)2/Pt(111) and Ag(111)", T.Ohwaki and K.Yamashita, Electrochemistry, 67, 1214-1217 (1999).
    http://dx.doi.org/10.1246/bcsj.74.1021
  2. "A Theoretical Study of Al-CVD using Dimethylaluminum Hydride", T.Nakajima, T.Tanaka and K.Yamashita, Advanced Metallization Conference, Tokyo, 1998, 451-456(1999).
  3. "Ab initio Study of Aluminum Chemical Vapor Deposition from Dimethylaluminium Hydride: A Gas Phase Reaction Mechanism", T.Nakajima and K.Yamashita, J. Mol. Struct.: THEOCHEM, 490, 155-166 (1999).
    http://dx.doi.org/10.1016/s0166-1280(99)00096-2
  4. "A Numerical Study on Vibronic and Vibrational Dynamics Generated by Chirped Laser Pulses in the Presence of Relaxation Processes", K.Mishima, M.Hayashi, J.T.Lin, K.Yamashita and S.H.Lin, Chem. Phys. Lett., 309, 279-286 (1999).
    http://dx.doi.org/10.1016/s0009-2614(99)00669-7
  5. "A Time-Dependent Theoretical Approach to Transition State Spectroscopy", K. Yamashita, 283-296, in "The Transition State - A Theoretical Approach", ed. by T. Fueno, Gordon and Breach, 1999.
    ISBN-10: 9056992163
  6. "Femtochemistry", Y.Tanimura, K.Yamashita and P.A.Anfinrud, Proc. Nat. Acad. Sci. (USA), 96, 8823-8824 (1999).
    http://dx.doi.org/10.1073/pnas.96.16.8823
  7. "A Theoretical Study on Quantum Control of Photodissociation and Photodesorption Dynamics by Femtosecond Chirped Laser Pulses", K.Mishima and K.Yamashita, J. Chem. Phys. 110, 7756-7769 (1999).
    http://dx.doi.org/10.1063/1.478684
  8. "Quantum Control of Photodissociation Wavepackets", K.Mishima and K.Yamashita, J. Mol. Struct. (THEOCHEM), 461-462, 483-491 (1999).
    http://dx.doi.org/10.1016/s0166-1280(98)00445-x
  9. "A Wavepacket Study on Quantum Control of Photodissociation Dynamics by Femtosecond Chirped Laser Pulses", K.Mishima and K.Yamashita, Int. J. Quantum. Chem., 72, 525-532 (1999).
    http://dx.doi.org/10.1063/1.478684
  10. "Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system", M.Ehara and K.Yamashita, Theoret. Chem. Acc., 102, 226-236 (1999).
    http://dx.doi.org/10.1007/s002140050493
  11. "New Aspects of the Photodissociation of Water in the First Absorption Band: How Strong is Excitation of the First Triplet State?", T.Schroeder, R.Schinke, M.Ehara and K.Yamashita, J.Chem. Phys. 109, 6641-6646(1998).
    http://dx.doi.org/10.1063/1.477315
  12. "A Theoretical Study on Laser Control of Molecular Non-adiabatic Processes by Ultrashort Chirped Laser Pulses", K.Mishima and K.Yamashita, J.Chem. Phys. 109, 1801-1809(1998).
    http://dx.doi.org/10.1063/1.476755
  13. "Isomers and Transition States of the Na4+ Clusters – ab initio Studies of Geometries and Absorption Spectra", K.Mishima, K.Yamashita and A.Bandrauk, J.Phys. Chem. A 102, 3157-3161(1998).
    http://dx.doi.org/10.1021/jp9800362
  14. "Theoretial Study of the Low-lying Electronic States of XeO and XeS", M.Yamanishi, K.Hirao and K.Yamashita, J.Chem. Phys. 108, 1514(1998).
    http://dx.doi.org/10.1063/1.475523
  15. "Highly Excited Vibrational States of HCP and their Analysis in terms of Periodic Orbits: The Genesis of Saddle-node States and their Spectroscopic Signature", C.Beck, H-M.Keller, S.Y.Grebenshchikov, R.Schinke, S.C.Farantos, K.Yamashita and K.Morokuma, J.Chem. Phys. 107, 9818-9834(1997).
    http://dx.doi.org/10.1063/1.474226
  16. "The Topography of the HNCO(S1) Potential Energy Surface and its Implications for Photodissociation dynamics", J.-J.Klossika, H.Floethmann, C.Beck, R.Schinke and K.Yamashita, Chem. Phys. Lett. 276, 325-333(1997).
    http://dx.doi.org/10.1016/s0009-2614(97)00796-3
  17. "The Dissociation of HNO: I.Potential Energy Surfaces for the X1A', A1A'', and a3A'' States", D.H.Mordaunt, H.Floethmann, M.Stumpf, H.-M.Keller, C.Beck, R.Schinke and K.Yamashita, J.Chem. Phys. 107, 6603-6615(1997).
    http://dx.doi.org/10.1063/1.475163
  18. "C-Cl Bond Rupture in Ultraviolet Photodissociation of Vinylchloride", K.Tonokura, L.B.Daniels, T.Suzuki and K.Yamashita, J.Phys. Chem. 101, 7754-7764(1997).
    http://dx.doi.org/10.1021/jp971595w
  19. "Laser Induced Fluorescence of the CH2CFO Radical", M.Furubayashi, I.Bridier, S.Inomata, N.Washida and K.Yamashita, J.Chem. Phys., 106, 6302-6309(1997).
    http://dx.doi.org/10.1063/1.473641
  20. "Femtosecond Transition-State Dynamics of Dissociating OCS on the Excited 1∑+ Potential Energy Surface", A.Hishikawa, K.Ohde, R.Itakura, S.Liu, K.Yamanouchi and K.Yamashita, J.Phys. Chem., 101, 694-704(1997).
    http://dx.doi.org/10.1021/jp962423m
  21. "Studies on the Reactions of Atomic Sulfur (3P) with H2, D2, CH4, C2H6 ,C3H8,n-C4H10, and i-C4H10", K.Tsuchiya, K.Yamashita, A.Miyoshi and H.Matsui, J.Phys. Chem., 100, 17202-17206(1996).
    http://dx.doi.org/10.1021/jp961252i
  22. "Normal Mode and Isomerization Bending States in HCP. Periodic Orbit Assignment and Spectroscopic Signature", S.C.Farantos, H.-M.Keller, R.Schinke, K.Yamashita and K.Morokuma, J.Chem. Phys. 104, 10055-10058(1996).
    http://dx.doi.org/10.1063/1.471729
  23. "Ab Initio Studies on the Interstellar Molecules C3H2 and C3H and the mechanism for the Neutral-Neutral Reaction C(3P) + C2H2", J.Takahashi and K.Yamashita, J.Chem. Phys. 104, 6613-6627(1996).
    http://dx.doi.org/10.1063/1.471380
  24. "Kinetic Studies on the Pyrolysis of H2S", H.Shiina, M.Oya, K.Yamashita. A.Miyoshi and H.Matui, J.Phys. Chem. 100, 2136-2140(1996).
    http://dx.doi.org/10.1021/jp952472j
  25. "The Unimolecular Dissociations of HCO, HNO and HO2: From Regular to Irregular Dynamics", M.Stumpf, A.J.Dobbyn, D.H.Mordaunt, H.-M.Keller, R.Schinke, H.-J.Werner and K.Yamashita, Fraday Discuss. Chem. Soc., 102,193-213(1995).
    http://dx.doi.org/10.1039/fd9950200193
  26. "Transition State Resonances by Complex Scaling: A Three Dimensional Study of ClHCl", C.Leforestier, K.Yamashita and N.Moiseyev, J.Chem. Phys. 103, 8468-8476(1995).
    http://dx.doi.org/10.1063/1.470157

1990-1994
  1. "Theoretial Study of the UV Photodissociation of Ozone. Comparison with Experiments", C.Leforestier, F.LeQuere, K.Yamashita and K.Morokuma, J.Chem. Phys. 101, 3806-3818(1994).
    http://dx.doi.org/10.1063/1.467498
  2. "Ab Initio Study on Low-Lying Vibrational States and Spectroscopic Constants of MgNC(X2 Σ +)", K.Ishii, T.Hirao, U.Nagashima, B.Weis and K.Yamashita, J.Mol. Struct. (THEOCHEM),305,117-125(1994).
    http://dx.doi.org/10.1016/0166-1280(94)80147-9
  3. "Theoretical Potential Energy Functions and Rovibronic Spectrum of Electronically Excited States of HCO+", B.Weis and K.Yamashita, J.Chem. Phys.99, 9512-9520(1993).
    http://dx.doi.org/10.1063/1.465485
  4. "Ab Initio Study of Neutral and Cationic B12 and B13 Clusters", H.Kato, K.Yamashita and K.Morokuma, Bull. Chem. Soc. Japan,66, 3358-3361(1993).
    http://dx.doi.org/10.1246/bcsj.66.3358
  5. "Theoretical Study on the Highly Vibrationally Excited States of FHF-: Ab Initio Potential Energy Surface and Hyperspherical Formulation", K.Yamashita, C.Leforestier and K.Morokuma, J.Chem. Phys.99, 8848-8855(1993).
    http://dx.doi.org/10.1063/1.465553
  6. "Calculations on the Competition between Association and Reaction for C3H+ + H2", S.A.Maluendas, A.D.Mclean, K.Yamashita and E.Herbst, J.Chem. Phys.99, 2812-2820(1993).
    http://dx.doi.org/10.1063/1.465190
  7. "Theoretical Rotational Spectrum of SiH2(X1A1and a3B1)", W.Gabriei, P.Rosmus, K.Yamashita, P.Palmieri and K.Morokuma, Chem. Phys.174, 45-56(1993).
    http://dx.doi.org/10.1016/0301-0104(93)80050-j
  8. "An Ab Initio Prediction of the Spectroscopic Constants of MgNC: The First Mg- Bearing Molecule in Space", K.Ishii, T.Hirano, U.Nagashima, B.Weis and K.Yamashita, Astrophys J.410,L43-L44(1993).
    http://dx.doi.org/10.1086/186875
  9. "Calculations of Interstellar Radiative Association Rates inclusing Tunneling: The Strange Case of C2H2+ + H2", E.Herbst and K.Yamashita, J.Chem. Soc. Faraday Trans.89, 2175-2183(1993).
    http://dx.doi.org/10.1039/ft9938902175
  10. "Detection of HNCCC in TMC-1", K.Kawaguchi, S.Takano, M.Ohishi, S.Ishikawa, K.Miyazawa, N.Kaifu, K.Yamashita, S.Yamamoto, S.Saito, Y.Ohshima, and Y.Endo, Astrophys J.396, L49-L51(1992).
    http://dx.doi.org/10.1086/186514
  11. "New Ab Initio Potential Surfaces and Three-Dimensional Quantum Dynamics for Transition State Spectroscopy in Ozone Photodissociation", K.Yamashita, K.Morokuma, F.LeQuere, and C.Leforestier, Chem. Phys. Lett.191, 515-520(1992).
    http://dx.doi.org/10.1016/0009-2614(92)85582-u
  12. "Calculations on the Rate of the Ion-Molecule Reaction C2H2++H2 → C2H3++H", K.Yamashita and E.Herbst, J.Chem, Phys.96, 5801-5807(1992).
    http://dx.doi.org/10.1063/1.462679
  13. "Ab Initio MO Study of Neutral and Cationic Boron Clusters", H.Kato, K.Yamashita, and K.Morokuma, Chem. Phys. Lett. 190, 361-366(1992).
    http://dx.doi.org/10.1016/0009-2614(92)85352-b
  14. "On Incorrect Behavior of Single Annihilation Equations of Spin-Projected UHF And UMP Energies", N.Koga, K.Yamashita, and K.Morokuma, Chem. Phys. Lett.184, 359-362(1991).
    http://dx.doi.org/10.1016/0009-2614(91)85137-l
  15. "Ab Initio MO and Dynamics Study of Transition State Spectroscopy", K.Yamashita and K.Morokuma, Faraday Discuss. Chem. Soc.91, 47-61(1991).
    http://dx.doi.org/10.1039/dc9919100047
  16. "Ab Initio Study of Transition State Spectroscopy : ClHCl-Photodetachment Spectrum", K.Yamashita and K.Morokuma, J.Chem. Phys.93, 3716-3717(1990).
    http://dx.doi.org/10.1063/1.458802
  17. "Theoretical Study of Laser-Catalyzed Na + HCl Reaction : A Possibility of Transition State Spectroscopy", K.Yamashita and K.Morokuma, Chem. Phys. Lett.169, 263-268(1990).
    http://dx.doi.org/10.1016/0009-2614(90)85198-l
  18. "Theretical Potential Electric Dipole Moment Functions of HCF(X1A' and a3A'')", B.Weis, P.Rosmus, K.Yamashita, and K.Morokuma, J.Chem. Phys.92, 6635-6644(1990).
    http://dx.doi.org/10.1063/1.458301
  19. "Ab Initio MCSCF and CI Calculations of the Singlet-Triplet Energy Differences in Oxyally and in Dimethyloxyallyl", M.B.Coolidge, K.Yamashita, K.Morokuma, and W.T.Borden, J.Am.Chem. Soc.112, 1751-1754(1990).
    http://dx.doi.org/10.1021/ja00161a015
  20. "Ab Initio Potential Energy Surfaces of Charge-Trasfer Reactions: F+ + CO → F + CO+", K.Yamashita, K.Morokuma, Y.Shiraishi, and I.Kusunoki, J.Chem. Phys.92, 2505-2516(1990).
    http://dx.doi.org/10.1063/1.457942

1985-1989
  1. "A Theoretical Study of Transition State Spectroscopy : Laser Dressed Potential Energy Surface and Surface Hopping Trajectory Calculations on K + NaCl and Na + KCl", K.Yamashita and K.Morokuma, J.Chem. Phys.91, 7477-7489(1989).
    http://dx.doi.org/10.1063/1.457272
  2. "Potential Energy Surfaces of Several Elementary Chemical Reactions", K.Morokuma, K.Yamashita, and S.Yabushita, In “Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules”, A.Lagana, ed. (Kluwer Academic, 1989), 37.
    http://dx.doi.org/10.1007/978-94-009-0945-8_3
  3. "Theoretical Study of the Absorption Process During Chemical Reaction: Potential Surface and Classical Trajectory Study on K + NaCl", K.Yamashita and K.Morokuma, J.Phys. Chem.92, 3109(1988).
    http://dx.doi.org/10.1021/j100322a021
  4. "On the Binding Energy of the Ground State of Be2", I.Rӧeggen, K.Morokuma, and K.Yamashita, Chem. Phys. Lett.140, 349-354(1987).
    http://dx.doi.org/10.1016/0009-2614(87)80745-5
  5. "Ab Initio Calculations of the Dipole Moments in Low-Lying Electronic States of the CCN Redical", K.Yamashita and K.Morokuma, Chem. Phy. Lett.140,345-348(1987).
    http://dx.doi.org/10.1016/0009-2614(87)80744-3
  6. "Reply to Comment by Farnell and Ogilvie on Initio Calculations of Doublet States of NH+", K.Yamashita, S.Yabushita, K.Morikuma, and I.Kusunoki, Chem Phys. Lett.137, 193-194(1987).
    http://dx.doi.org/10.1016/0009-2614(87)80331-7
  7. "A Theoretical Study of Thermal Reactions of Bicyclo[2.1.0] pent-2-ene", P. N. Skanke, K.Yamashita, and K.Morokuma, J. Am. Chem. Soc.109, 4157-4162(1987).
    http://dx.doi.org/10.1021/ja00248a005
  8. "A Molecular Orbital Study of Protonated N2O", K.Yamashita and K.Morokuma, Chem. Phys. Lett.131, 237-242(1986).
    http://dx.doi.org/10.1016/0009-2614(86)80552-8
  9. "Theoretical Study of Structures and Energies of [HCOO]+ and [COOH]+ and their Rearrangement", J. G. Yu, X. Y. Fu, R. Z. Liu, K.Yamashita, N.Koga, and K.Morokuma, Chem. Phys. Lett.125, 438-442(1986).
    http://dx.doi.org/10.1016/0009-2614(86)87074-9
  10. "Ab Initio Calculations of Doublet States of NH+", Kusunoki, K.Yamashita, and K.Morokuma, Chem. Phy. Lett.123, 533-536(1986).
    http://dx.doi.org/10.1016/0009-2614(86)80057-4
  11. "Direct Calculation of Quantum Mechanical Rate Constants via Path Integral Methods: Application to the Reaction Path Hamiltonian, with Numerical Test for the H + H2 Reaction in 3D", K.Yamashita and W.H.Miller, J.Chem. Phy.82, 5475-5484(1985).
    http://dx.doi.org/10.1063/1.448582

1980-1984
  1. "Reaction Ergodography for Unimolecular Decomposition of Ethanol", T.Yamabe, M.Koizumi, K.Yamashita, and A.Tachibana, J. Am. Chem. Soc.106, 2255-2260(1984).
    http://dx.doi.org/10.1021/ja00320a006
  2. "Dynamics of Double Proton Exchange in the Formamidine-Water System", T.Yamabe, K.Yamashita, M.Kaminoyama, M.Koizumi, A.Tachibana, and K.Fukui, J.Phys. Chem.88, 1459-1463(1984).
    http://dx.doi.org/10.1021/j150652a003
  3. "The Intrinsic Reaction Coordinate Approach in Polyatomic Reaction Dynamics", K.Yamashita and T.Yamabe, Int. J. Quant. Chem.S17, 177(1983)
    http://dx.doi.org/10.1002/qua.560240818
  4. "Dynamic Behavior of the IRC in Chemical Laser Systems", K.Yamashita, T.Yamabe, and K.Fukui, Theort. Chim. Acta.60, 523-533(1982).
    http://dx.doi.org/10.1007/bf00549608
  5. "Theoretical Study on the Jahn-Teller Distortion of π-and n-Cations of s-Triazine", H.Kato, K.Hirao, and K.Yamashita, J. Mol. Struct.: THEOCHEM,88, 265-272(1982).
    http://dx.doi.org/10.1016/0166-1280(82)80176-0
  6. "IRC Approach to Chemical Dynamics: Toward Mode-Selective Chemical Reactions", K.Yamashita, T.Yamabe, and K.Fukui, Chem. Phys. Lett.84, 123-126(1981).
    http://dx.doi.org/10.1016/0009-2614(81)85383-3
  7. "A Hydrogen Rearrangement of Formamidine and the Solvent Effectsthereupon", K.Yamashita, M.Kaminoyama, T.Yamabe, and K.Fukui, Theoret. Chim.Acta.60, 303-312(1981).
    http://dx.doi.org/10.1007/bf00549274
  8. "A Theoretical Study on the Stability of CH3NN Radical and its Decomposition Path", K.Yamashita, M.Kaminoyama, T.Yamabe, and K. Fukui, Chem. Phys. Lett.83, 78-82(1981).
    http://dx.doi.org/10.1016/0009-2614(81)80293-x
  9. "Toward Chemodynamics", K.Fukui, A.Tachibana, and K.Yamashita, Int. J.Quantum. Chem. S15, 621-632(1981).
    http://dx.doi.org/10.1002/qua.560200865
  10. "An Aspect of Molecular Dynamics on the CI Potential Surface", K.Yamashita, A.Tachibana, T.Yamabe, and K.Fukui, Chem. Phys. Lett. 69, 413-416(1980).
    http://dx.doi.org/10.1016/0009-2614(80)85094-9
  11. "On the Simple Energy Relation between the RHF, UHF, and Closed-Shell SCF Methods", H.Kato, K.Yamashita, and K.Hirao, Theoret. Chim. Acta.55, 225-231(1980).
    http://dx.doi.org/10.1007/bf00556159

1977-1979
  1. "Structure of Protonated Thioformaldehyde", T.Yamabe, K.Yamashita, K.Morokuma, and K.Fukui, Chem. Phys. Lett. 63, 433-435 (1979).
    http://dx.doi.org/10.1016/0009-2614(79)80681-8
  2. "Exact Formula for the Gradient of the CI Potential Energy Hypersurface", A.Tachibana, K.Yamashita, K.Morokuma, and K.Fukui, Chem. Phys. Lett.59, 255-260 (1978).
    http://dx.doi.org/10.1016/0009-2614(78)89090-3
  3. "Semiempirical Calculations on the Changes of Geometrical and Vibrational Structures on Ionization", H.Kato, K.Yamashita, and S.Kato, J.Phys. Chem.82, 2115-2120 (1978).
    http://dx.doi.org/10.1021/j100508a012
  4. "A Molecular Orbital Approach to the Fragmentation of the Acetaldehyde Cation Radical", K.Yamashita, S.Kato, T.Yamabe, and K. Fukui, Theoret. Chim. Acta.49, 25-35 (1978).
    http://dx.doi.org/10.1007/bf00552735
  5. "Experimental and Theoretical Studies on Protonation of Thioketones", T.Yamabe, S.Nagata, K.Akagi, R.Hashimoto, K. Yamashita, K.Fukui, A.Ohno, and K. Nakamura, J. Chem. Soc. Perkin II, 1516-1522 (1977).
    http://dx.doi.org/10.1039/p29770001516
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