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Yasuyuki Ishikawa
E-mail: yishikawa@uprrp.edu Date of Birth: Oct. 10, 1947(naturalized U.S. citizen): Marital Status: Married, one child Education Tokyo Institute of Technology, Japan, B.S. in Chemistry 1971 University of Iowa, Iowa City, Iowa, Ph.D. in Chemistry 1976 Employment Professor of Chemistry University of Puerto Rico, Rio Piedras IMS Visiting Professor University of Puerto Rico, Rio Piedras Postdoctoral Research Associate Simon Fraser University, Burnaby British Columbia, Canada Wissenchaftlicher Mitarbeiter Universitat Siegen, Siegen, Germany Postdoctoral Research Associate Rutgers University, Piscataway New Jersey Honors: Sigma Xi: Phi Lambda Upsilon: Fellow, JSPS, 1997: Kyoto University-VBL Visiting Professorship 1996: Univ. of Tokyo-IML Visiting Professorship 1999. Area of Research 1. Relativistic many-body perturbation and coupled cluster theories and their ab-initio implementation using G-spinor basis. 2. Accurate ab initio calculations of potential energy surfaces of small molecules using correlated methods. 3. Theoretical/computational study of photodissociation dynamics. 4. Direct ab initio Molecular Dynamics studies of the reaction dynamics of polyatomic systems and molecular clusters. 5. Direct ab initio dynamics studies of the surface reactions and electrochemical redox reactions at solid/liquid interfaces. BOOKS EDITED: 1. Recent Advances in Relativistic Molecular Theory, in the Series: Recent Advances in Computational Chemistry, Vol. 5 Kimihiko Hirao, Yasuyuki Ishikawa (Eds.) 2004, Hardcover ISBN: 981-238-709-9 2. Relativistic Methods for Chemists, in the Series: Challenges and Advances in Computational Chemistry and Physics , Vol. 10 Barysz, Maria; Ishikawa, Yasuyuki (Eds.) 2010, 650 p., Hardcover ISBN: 978-1-4020-9974-8 Due: March 2010 PUBLICATIONS (1994 – present) 59. Single Fock operator Method for matrix Dirac-Fock self consistent field calculations on open-shell atoms. K. Koc and Y. Ishikawa, Phys. Rev. A 49 (1994) 794. 60. Ab initio Monte Carlo simulated annealing method. V. Keshari and Y. Ishikawa, Chem. Phys. Lett. 218 (1994) 406. 61. The open shell relativistic coupled cluster method with Dirac-Fock-Breit wave function: Energies of the gold atom and its cation. E. Eliav, U. Kaldor and Y. Ishikawa, Phys. Rev. A49 (1994) 1724. 62. Relativistic coupled cluster method based on Dirac-Fock-Breit wave functions: Ground-state energies of atoms with two to five electrons. E. Eliav, U. Kaldor and Y. Ishikawa, Chem. Phys. Lett. 222 (1994) 82. 63. Relativistic coupled cluster theory based on no-pair Dirac-Coulomb-Breit Hamiltonian: Analysis of relativistic pair correlation energies of the Xe atom. E. Eliav, U. Kaldor and Y. Ishikawa, Intern. J. Quantum Chem. Symp. 28 (1994) 205. 64. First-principles Monte Carlo simulated annealing study of the structures and properties of mixed lithium-hydrogen clusters. V. Keshari and Y. Ishikawa, Intern. J. Quantum Chem. Symp. 28 (1994) 541. 65. Ionization potentials and excitation energies of the alkali atoms by the relativistic coupled cluster method. E. Eliav, U. Kaldor and Y. Ishikawa, Phys. Rev. A50 (1994) 1121. 66. Highly accurate relativistic universal Gaussian basis set: Dirac-Fock-Coulomb calculations for atomic systems up to nobelium. G.L. Malli, A.B.F. Da Silva and Y. Ishikawa, J. Chem. Phys. 101 (1994) 6829 67. Relativistic many-body perturbation theory based on the no-pair Dirac-Coulomb-Breit Hamiltonian: Relativistic correlation energies for the noble-gas sequence through Rn ( Z=86 ), the Group IIB atoms through Hg, and the ions of the Ne isoelectronic sequence. Y. Ishikawa and K. Koc, Phys. Rev. A50 (1994) 4733. 68. Relativistic configuration interaction calculations for open-shell atomic systems. K. Koc, Y. Ishikawa and T. Kagawa, Chem. Phys. Lett. 231 (1994) 407. 69. The ground state electron configuration of Element 111, E. Eliav, U. Kaldor, P. Schwerdtfeger, B. A. Hess, and Y. Ishikawa, Phys. Rev. Lett. 73 (1994) 3203. 70. The relativistic coupled cluster method: Intrashell excitations in the f2 shells of Pr+3 and U+4. E. Eliav, U. Kaldor and Y. Ishikawa, Phys. Rev. A51 (1995) 225. 71. The ground state electron configuration of Rutherfordium: Role of dynamic correlation, E. Eliav, U. Kaldor, and Y. Ishikawa, Phys. Rev. Lett. 74 (1995) 1079. 72. Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters, R. C. Binning, Jr. and Y. Ishikawa, Structural Chemistry, 6 (1995) 229. 73. Stable structures of Na(H2O)n (n = 1 - 3) clusters by ab initio simulated annealing, Y. Ishikawa, R. C. Binning, Jr. and H. Sekino, Jr., Intern. J. Quantum Chem. Symp. 29 (1995) 669. 74. Transition energies of Ytterbium, Lutetium, and Lawrencium by the relativistic coupled cluster method, E. Eliav, U. Kaldor, and Y. Ishikawa, Phys. Rev. A52 (1995) 291. 75. Transition energies of mercury and eka-mercury(element 112) by the relativistic coupled cluster method, E. Eliav, U. Kador, and Y. Ishikawa, Phys. Rev. A52 (1995) 2765. 76. Relativistic many-body calculations on atoms and molecules, Y. Ishikawa and U. Kaldor, in "Computational Chemistry: Reviews of Current Trends", Vol. 1, J. Leszczynski, Ed., World Scientific, NJ (1996). 77. Relativistic many-body perturbation theory for open-shell multiplet states of atoms, Y. Ishikawa and K. Koc, Phys. Rev. A53, (1996) 3966. 78. Transition energies of barium and radium by the relativistic coupled cluster method, E. Eliav, U. Kador, and Y. Ishikawa, Phys. Rev. A53 (1996) 3050. 79. Conformational potential energy surface of the FSO radical and its isomer FOS in the ground 2A" state, L. A. Munoz, B. R. Weiner, and Y. Ishikawa, J. Mol. Structure (THEOCHEM) 388 (1996) 1. 80. Calculated energy levels of thallium and eka-thallium(element 113), E. Eliav, U. Kaldor, Y. Ishikawa, M. Seth, and P. Pyykkö, Phys. Rev. A53 (1996) 3926. 81. Relativistic modification of asymptotic confguration interaction in the carbon isoelectronic sequence, K. Koc, Y. Ishikawa, T. Kagawa, and Y.-K. Kim, Chem. Phys. Lett. 263 (1996) 338. 82. Element 118: The first rare gas with an electron affinity, E. Eliav, U. Kaldor, Y. Ishikawa, and P. Pyykkö, Phys. Rev. Lett. 77 (1996) 5350. 83. Ab initio study of the structure and spectroscopic properties of halogenated thioperoxy radicals, L. A. Munoz, R. C. Binning, Jr., B. R. Weiner and Y. Ishikawa, NASA ACE Center Series, Vol. 1; NASA University Research Centers Technical Advances on Education, Aeronautics, Space, Autonomy, Earth and Environment, pages 535-540 (1997). 84. Relativistic many-body perturbation calculations for Zn and Cd and their singly-ionized ions, Y. Ishikawa and K. Koc, Intern. J. Quantum Chem. 65 (1997) 545. 85. Relativistic many-body perturbation calculations on open-shell systems, Y. Ishikawa and K. Koc, Phys. Rev. A56 (1997) 1295. 86. The Au(I)-Au(I) interaction: Hartree-Fock and Møller-Plesset second order perturbation theory calculations on [Se6Au2]2- and [Se5Au2]2- complexes, D. Bacelo, S. D. Huang and Y. Ishikawa, Chem. Phys. Letters, 277 (1997) 215. 87. Second-order multiconfigurational Dirac-Fock self-consistent field and multireference configuration interaction calculations on beryllium and beryllium-like Ne6+ ion, M. J. Vilkas, K. Koc and Y. Ishikawa, Chem. Phys. Letters, 280 (1997) 167. 88. Bimolecular reaction dynamics of thiophosgene with O(3P) atoms, K. Ravichandran, I. Ayala,Y. Ishikawa, and B.R. Weiner, J. Phys. Chem. A 101 (1997) 8587. 89. Electron affinities of boron, aluminum, gallium, indium, and thallium, E. Eliav, Y. Ishikawa, P. Pyykkö and U. Kaldor, Phys. Rev. A 56 (1997) 4532. 90. The use of Gaussian spinors in relativistic electronic structure calculations: The effect of the boundary of the finite nucleus of uniform proton charge distribution, Y. Ishikawa, K. Koc, and W. H. E. Schwarz, Chem. Phys. 225 (1997) 239. 91. Experimental and theoretical studies of the reaction of Al atoms with OCS and CS2, M. Perez, Y. Ishikawa and B. R. Weiner, J. Phys. Chem. A 101 (1997) 9111. 92. Relativistic Theory of The Magnetic Shielding Constant: A Dirac-Fock Finite Perturbation Study, Y. Ishikawa, T. Nakajima, M. Hada, and H. Nakatsuji, Chem. Phys. Lett., 283 (1998) 119. 93. Comparison of density functional and MP2 geometry optimizations of Na(H2O)n(n=1-3) clusters, D. Bacelo and Y. Ishikawa, J. Mol. Struct. (THEOCHEM), 425 (1998) 87. 94. The relativistic coupled cluster method: Transition energies of bismuth and eka-bismuth, E. Eliav, U. Kaldor and Y. Ishikawa, Mol. Phys., 94 (1998) 181. 95. Transition energies of lanthanum, actinium, and eka-actinium, E. Eliav, S. Shmulyian, U. Kaldor and Y. Ishikawa, J. Chem. Phys. 109 (1998) 3954. 96. Quadratically convergent multiconfigurational Dirac-Fock and multireference relativistic configuration interaction calculations for many-electron systems. M. J. Vilkas, K. Koc and Y. Ishikawa, Phys. Rev. E 58 (1998) 5096. 97. Second-order multiconfigurational Dirac-Fock calculations on boron-like ions, Marius J. Vilkas, Yasuyuki Ishikawa and Konrad Koc, Intern. J. Quantum Chem. 70 (1998) 813. 98. The Generator Coordinate Dirac-Fock Method for Open-Shell Atomic Systems, Gulzari L. Malli and Yasuyuki Ishikawa, J. Chem. Phys. 109 (1998) 8759. 99. Relativistic multireference Møller-Plesset perturbation theory based on multiconfigurational Dirac-Fock reference functions, Marius J. Vilkas, Konrad Koc, and Yasuyuki Ishikawa, Chem. Phys. Lett. 296 (1998) 68. 100. Ab initio Monte Carlo simulated annealing study of HCl(H2O)n (n=3,4) clusters, D. Bacelo, R. C. Binning, Jr., and Y. Ishikawa, J. Phys. Chem. 103 (1999) 4631. 101. Relativistic multireference many-body perturbation theory for general quasidegenerate systems: Energy levels of ions of the oxygen isoelectronic sequences, M. Vilkas, Y. Ishikawa and K. Koc, Phys. Rev. A 60 (1999) 2808. 102. Direct ab initio molecular dynamics study of NO + Y. Ishikawa, R. C. Binning, Jr. and Nancy S. Shramek, Chem. Phys. Letters, 313 (1999) 341. 103. Dirac-Fock calculations of the magnetic shielding constants; Hydrogen molecule and hydrogen halides, M. Hada, Y. Ishikawa, J. Nakatani, and H. Nakatsuji, Chem. Phys. Letters, 310 (1999) 342. 104. Relativistic multireference Møller-Plesset perturbation calculations for siliconlike ions, Y. Ishikawa, M. J. Vilkas and K. Koc, Intern. J. Quantum Chem. (Zerner Festschrift), 77 (2000) 433. 105. Density functional calculations on CO attached to PtnRu(10-n) (n=6-10) clusters. R. C. Binning, Jr., M.-S. Liao, C. R. Cabrera, Y. Ishikawa, H. Iddir, R. Liu, E. S. Smotkin, A. J. Aldykiewicz, Jr. and D. J. Myers, Intern. J. Quantum Chem., 77 (2000) 589. 106. Adsorption of CO on clusters of pure Pt and Ru, and on Pt-M (M=Ru, Sn, Ge) alloys, M.-S. Liao, C. Cabrera, and Y. Ishikawa, Surface Science, 445 (2000) 267. 107. G2 theoretical and direct ab initio molecular dynamics study of the reaction of O(3P) with thiirane; O(3P) + C2H4S (3A) -> SO(3 -) + C2H4 (1Ag), Y. Ishikawa, Y. Gong and B. R. Weiner, Phys. Chem. Chem. Phys.(Grice memorial issue) 2 (2000) 869. 108. Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n, n=1-4, D. Bacelo and Y. Ishikawa, Chem. Phys. Letters, 319 (2000) 679. 109. Relativistic multireference many-body perturbation calculations on zinc, zinclike ions and copperlike ions. M. Vilkas, Y. Ishikawa and K. Hirao, Chem. Phys. Letters 321 (2000) 243. 110. Conformational properties of dimethylaminobenzonitrile in gas phase and polar solvents: ab intio HF/6-31G(d,p) and MP2/6-31G(d,p) investigation, J. Leszczynski, E. Quinones and Y. Ishikawa, J. Mol. Struct. (THEOCHEM) 529 (2000) 127-134. 111. Oxidation of methanol on Pt, Ru and mixed Pt-M metals (M=Ru, Sn): A theoretical study, Y. Ishikawa, M.-S. Liao and C. Cabrera, Surf. Sci. 463 (2000) 66-80. 112. Structures of NO + 2 (H2O)n (n=2-4) and (HNO3)(H3O+)(H2O)m (m=0-2) clusters. R. C. Binning, Jr. and Y. Ishikawa, J. Phys. Chem., 104 (2000) 8097-8104. 113. Intermediate Hamiltonian Fock-space coupled cluster method: Excitation energies of Barium and Radium, A. Landau, E. Eliav, Y. Ishikawa and U. Kaldor, J. Chem. Phys., 113 (2000) 9905. 114. Relativistic multireference many-body perturbation theory, M. J. Vilkas, K. Koc, and Y. Ishikawa, in New Trends in Quantum Systems in Chemistry and Physics, Eds. Maruani et al., Vol. 1, 191-218, Kluwer Acad. Publ. (2001). 115. Direct ab initio molecular dynamics study of the protonation of nitric acid, Y. Ishikawa and R. C. Binning, Jr., Chem. Phys. Lett., 338 (2001) 353. 116. The dynamics of the O(3P) + CS 2(X1Σg )-> SO(X3Σ-) + CS(X1Σ+) reaction, Yuying Cheng, Jiande Han, Xirong Chen, Yasuyuki Ishikawa and Brad R. Weiner, J. Phys. Chem. 105 (2001) 3693-3700. 117. Ab initio replica-exchange Monte Carlo method for cluster studies, Y. Ishikawa, Y. Sugita, T. Nishikawa and Y. Okamoto, Chem. Phys. Lett. 333 (2001) 199-206. 118. Relativistic multireference Møller-Plesset perturbation theory, Y. Ishikawa and M. J. Vilkas, in “Computational Chemistry: Reviews of Current Trends,” Vol. 6, J. Leszczynski, Ed., World Scientific, NJ, 1-31 (2001). 119. Electronic structure of eka-lead (E114) compared with lead, A. Landau, E. Eliav, Y. Ishikawa and U. Kaldor, J. Chem. Phys. 114 (2001) 2977. 120. Relativistic multireference many-body perturbation theory calculations of the magnetic dipole and electric quadrupole transition probabilities of ions in the silicon isoelectronic sequence, Y. Ishikawa and M. J. Vilkas, Phys. Rev. A63 (2001) 042506. 121. Relativistic multireference Møller-Plesset perturbation theory calculations of the Energy levels and transition probabilities of ions of the nitrogen isoelectronic sequence, M. J. Vilkas and Y. Ishikawa, Advances in Quantum Chemistry 39 (2001) 261-293. 122. A new computational scheme for the Dirac-Hartree-Fock method employing an efficient integral algorithm, Takeshi Yanai, Takahito Nakajima, Yasuyuki Ishikawa, and Kimihiko Hirao, J. Chem. Phys. 114 (2001) 6526. 123. Effect of surface composition of electrochemically co-deposited platinum/molybdenum oxide on methanol oxidation, Y. Wang, E. Rosim Fachini, G. Cruz, Y. Ishikawa, J. Colucci and C. Cabrera, J. Electrochem. Soc. 148 (2001) c222. 124. Benchmark calculations of electron affinities of the alkali atoms, sodium to eka- francium (element 119), A. Landau, E. Eliav, Y. Ishikawa and U. Kaldor, J. Chem. Phys. 115 (2001) 2389. 125. Direct ab initio molecular dynamics study of C+ + H2O, Y. Ishikawa, R. C. Binning, Jr. and T. Ikegami, Chem. Phys. Lett. 343 (2001) 413. 126. Direct ab initio molecular dynamics study of HNO3 + H3O+, Y. Ishikawa and R. C. Binning, Jr., Chem. Phys. Lett. 343 (2001) 597. 127. Relativistic quantum mechanics of many-electron systems, Y. Ishikawa, Marius J. Vilkas, J. Mol. Struc.(THEOCHEM) special issue, 573 (2001) 139. 128. Intermediate Hamiltonian Fock-space coupled cluster method in the one-hole one- -particle sector: Excitation energies of xenon and radon, A. Landau, E. Eliav, Y. Ishikawa and U. Kaldor, J. Chem. Phys. 115 (2001) 6862. 129. Theoretical Studies in the Chemistry of the Stratosphere: NO + (HNO3)(H+)(H2O)n−1 (n = 1 – 4), Y. Ishikawa and R. C. Binning, Jr., in “Computational Chemistry: Reviews of Current Trends,” J. Leszczynski, Ed., Vol. 7 (2001). 130. A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems, T. Yanai, H. Iikura, T. Nakajima, Y. Ishikawa, and K. Hirao, J. Chem. Phys. 115 (2001) 8267. 131. Relativistic multireference Moller-Plesset perturbation theory calculations on term energy and lifetime of the 5S2 state in siliconlike ions with Z=28-79, Y. Ishikawa and Marius J. Vilkas, Physica Scripta, 65 (2002) 219-226. 132. Energy levels of the 4s24p2 states of germanium and germaniumlike ions, Y. Ishikawa and M. J. Vilkas, Intern. J. of Quantum Chem.(Lowdin Memorial Issue) 90 (2002) 410. 133. Electronic structure of eka-thorium(element 122) compared with thorium, E. Eliav, A. Landau, Y. Ishikawa, and U. Kaldor, J. Phys. B 35 (2002) 1693. 134. Energetics of H2O dissociation and COads + OHads reaction on a series of Pt-M mixed metals clusters: A relativistic density functional study, Y. Ishikawa, M.-S. Liao, C. Cabrera, Surf. Sci. 513 (2002) 98. 135. A highly efficient algorithm for electron repulsion integrals over relativistic four-component gaussian-type spinors, T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao, J. Chem. Phys. 116 (2002) 10122. 136. Direct ab initio molecular dynamics study of ClONO2 + H3O+, Y. Ishikawa and R. C. Binning, Jr., Chem. Phys. Letters 358 (2002) 509. 137. Ab initio study of the minimum-energy structure of trans-azobenzene, N. Kurita, T. Ikegami, and Y. Ishikawa, Chem. Phys. Letters 360 (2002) 349. 138. Ab initio direct MD study of the fragmentation of F(0)⋅H2O complex generated by photodetachment of F-(H2O) anion complex, Y. Ishikawa, T. Nakajima, T. Yanai, K. Hirao, Chem. Phys. Letters 363 (2002) 458. 139. Relativistic electron correlation theory, in Theoretical Chemistry and Physics of Heavy and Superheavy Elements (Progress in Theoretical Chemistry and Physics Series), Y. Ishikawa and M. J. Vilkas, Kluwer (2003) 140. Direct ab initio molecular dynamics study of C+ + H2O -> HOC+ + H: Angular distribution of products and distribution of product kinetic energies, Y. Ishikawa, T. Ikegami, and R. C. Binning, Jr., Chem. Phys. Letters 370 (2003) 490. 141. Recent progress in relativistic electronic structure theory, T. Nakajima, T. Yanai, Y. Ishikawa, and K. Hirao, in “Recent Advances in Relativistic Molecular Theory,“ Editors: K. Hirao and Y. Ishikawa, World Scientific, pages 221-246 (2003) 142. Direct dynamics study of the mechanism of cis- ―> trans-azobenzene isomerization, T. Ikegami, N. Kurita, H. Sekino and Y. Ishikawa, J. Phys. Chem. A 107 (2003) 4555. 143. Relativistic multireference many-body perturbation theory calculations on the multiple openshell states in siliconlike Ar and aluminumlike Fe ions, M. J. Vilkas and Y. Ishikawa, Phys. Rev. A 68 (2003) 012503. 144. Relativistic multireference many-body perturbation theory calculations on siliconlike argon, iron and krypton ions, M. J. Vilkas and Y. Ishikawa, J. Phys. B36 (2003) 4641. 145. A theory-guided design of bimetallic nanoparticle catalysts for fuel cell applications, Y. Ishikawa, M.-S. Liao, C. Cabrera, in “Computational Material Sciences” volume of Theoretical and Computational Chemistry Series, Ed. J. Leszczynski, Elsevier Science, Vol. 15, pages 384-424 (2004). 146. High accuracy calculations of term energies and lifetimes of siliconlike ions with nuclear charges Z=24-30, M. J. Vilkas and Y. Ishikawa, J. Phys. B37 (2004) 1803. 147. Relativistic multireference many-body perturbation theory calculations on the EUV and soft x-ray transitions in siliconlike Fe, M. J. Vilkas and Y. Ishikawa, Phys. Rev. A69 (2004) 62503. 148. Ab initio ionization energy thresholds of DNA and RNA bases in gas phase and in aqueous solution, C. E. Crespo-Hernandez, R. Arce, Y. Ishikawa, L. Gorb, J. Leszczynski and D. M. Close, J. Phys. Chem. A 108 (2004) 6373. 149. Mixed-sector intermediate Hamiltonian Fock-space coupled cluster approach, A. Landau, E. Eliav, Y. Ishikawa and U. Kaldor, J. Chem. Phys., 121 (2004) 6634. 150. Direct ab initio molecular dynamics study of CH + H. Yilmaz, T. Yanai, T. Nakajima, K. Hirao, Chem. Phys. Letters, 396 (2004) 16. 151. Relativistic multireference many-body perturbation theory calculations on the term energies and transition rates in ions of phosphorus isoelectronic sequence (Z=26-32), M. J. Vilkas and Y. Ishikawa, J. Phy. B 37 (2004) 4763. 152. Density-Functional Theoretical Study on the Intercalation Properties of Layered LiMO2 (M = Zr, Nb, Rh, Mo, and Ru), S. P. Singh, M. Tomar, Yasuyuki Ishikawa, S. B. Majumder, and R. S. Katiyar, Proc. Mat. Res. Soc. Symp. Proc., Vol. 835, pages K6.3.1-K6.3.6 (2004) 153. Ionization potentials of alkali atoms: towards meV accuracy, E. Eliav, M. J. Vilkas, Y. Ishikawa and U. Kaldor, Chem. Phys. 311 (2005) 163. 154. Experimental and theoretical studies of LiNi1/3Mn1/3M1/3O2 [M= Mo and Rh] for cathode material, S. P. Singh, M. Tomar, Yasuyuki Ishikawa, Microelectronics Journal, 36 (2005) 491. 155. Relativistic many-body perturbation calculations on boron-like silicon, Si X, M. J. Vilkas Y. Ishikawa and E. Traebert, Phys. Scr. 72 (2005) 181. 156. Extrapolated intermediate Hamiltonian coupled cluster approach: Theory and pilot application to electron affinities of alkali atoms, E. Eliav, M. J. Vilkas, Y. Ishikawa, and U. Kaldor, J. Chem. Phys. 122 (2005) 224113 157. A density-functional study of the energetics of H2O dissociation on bimetallic Pt-Ru nanoclusters, Y. Ishikawa, R. R. Diaz-Morales, A. Perez, M. J. Vilkas and C. R. Cabrera, Chem. Phys. Letters 411 (2005) 404. 158. Computational characterization of reactions employed to model monomethylhydrazine /inhibited red fuming nitric acid chemical kinetics, M. J. McQuaid, W. R. Anderson, A.J. Kotlar, and M. J. Nusca and Y. Ishikawa, Proceedings of the 6th International Symposium on Special Topics in Combustion (2005). 159. Preparation and methanol oxidation catalysis of Pt-CeO2 electrode, C. L. Campos, C. Roldan, M. Aponte, Y. Ishikawa, and C. R. Cabrera, J. Electroanal. Chem. 581 (2005) 206. 160. Relativistic multireference many-body perturbation theory calculations: benchmanks on Zn-like ions, M. J. Vilkas and Y. Ishikawa, Phys. Rev. A 72 (2005) 032512. 161. Density functional theory study of water activation and COads + OHads combination reaction on pure Pt and bimetallic Pt/Ru nanoclusters, A. Perez, M. J. Vilkas, C. R. Cabrera and Y. Ishikawa, J. Phys. Chem. B109 (2005) 23571. 162. Density-functional calculations on DNA-DNA, PNA-DNA and PNA-PNA double strands, T. Natsume, Y. Ishikawa, K. Dedachi, and N. Kurita, Chem. Phys. Letters 418 (2006) 239. 163. H-Atom Abstraction From CH3NHNH2 by NO2: CCSD(T)/6-311++G(3df,2p//MPWB1K/ 6-31+G(d,p) and CCSD(T)/6-311+G(2df,p)//CCSD/6-31+G(d,p) Calculations, M. J. McQuaid and Y. Ishikawa, J. Phys. Chem. A110 (2006) 6129. 164. Relativistic multireference many-body perturbation theory calculations on F-, Ne-, Na-, Mg-, Al-, Si-, and P-like xenon ions, M. J. Vilkas, Y. Ishikawa and E. Traebert, J. Phy. B. 39 (2006) 2195. 165. Intermediate Hamiltonian coupled cluster methods: meV accuracy for alkaline earth transition energies T. Koren, E. Eliav, Y. Ishikawa and U. Kaldor, THEOCHEM 768 (2006) 127. 166. Charge Transfer in Single- and Double-strand DNAs: Theoretical Analysis Based on Molecular Orbital Method,” by Kenichi Dedachi, Takayuki Natsume, Taisuke Nakatsu, Noriyuki Kurita and Yasuyuki Ishikawa, Intern. J. Quantum Chem., 106 (2006) 3270. 167. A DFT Study of the Electronic Properties of DNA-DNA and PNA-DNA Double Strands, Takayuki Natsumea, Yasuyuki Ishikawab, Kenichi Dedachia, Takayuki Tsukamotoa, and Noriyuki Kurita, Intern. J. Quantum Chem., 106 (2006) 3278. 168. Density-functional theoretical study on hydrated DNA duplex: Effect of solvating water molecules on HOMO distribution in DNA, T. Tsukamoto, Y. Ishikawa, M. J. Vilkas, T. Natsume, K. Dedachi, and N. Kurita, Chem. Phys. Letters, 429 (2006) 563. 169. Atomic transition energies and the variation of the fine-structure constant α, A. Borschevsky, E. Eliav, Y. Ishikawa, and U. Kaldor, Phys. Rev. A 74 (2006) 062504. 170. Direct molecular dynamics and density-functional theoretical study of electrochemical hydrogen oxidation reaction and underpotential deposition of H on Pt(111), Y. Ishikawa, J. J. Mateo, D. A. Tryk, C. R. Cabrera, J. of Electroanal. Chem. 607 (2007) 37. 171. Relativistic multireference many-body perturbation theory calculations on Au64+ - Au69+ ions, M. J. Vilkas, Y. Ishikawa, and E. Traebert, Eur. Phys. J. D 41 (2007) 77. 172. Prominent soft x-ray lines of Sr-like Au41+ in low-energy EBIT spectrum, M. J. Vilkas, Y. Ishikawa, and E. Traebert, J. Phys. Conf. Series 58 (2007) 101. 173. Experiment and theory in interplay on high-Z few-electron ion spectra from foil-excited ion beams and electron beam ion traps, E. Traebert, P. Beiersdorfer, E. H. Pinnington, S. B. Utter, M. J. Vilkas, Y. Ishikawa, J. Phys. Conf. Series 58 (2007) 93. 174. New implementation of molecular double point group symmetry in four-component relativistic Gaussian-type spinors, T. Yanai, R. J. Harrison, T. Nakajima, Y. Ishikawa and Kimihiko Hirao, Intern. J. Quantum Chem. 107 (2007) 1382. 175. Hybridization energies of double strands composed of DNA, RNA, PNA and LNA, T. Natsume, Y. Ishikawa, K. Dedachi, T. Tsukamoto, and N. Kurita, Chem. Phys. Letters, 434 (2007) 133. 176. Charge Transfer Through Single- and Double-strand DNA: Simulations Based on Molecular Dynamics and Molecular Orbital Methods, K. Dedachi, T. Natsume, T. Nakatsu, S. Tanaka, Y. Ishikawa, and N. Kurita, Chem. Phys. Letters, 436 (2007) 244. 177. Transition energies of atomic Lawrencium, A. Borschevsky, E. Eliav, M. J. Vilkas, Y. Ishikawa, U. Kaldor, Eur. Phys. J., 45 (2007) 115. 178. Relativistic R-matrix close-coupling method based on the effective Hamiltonian in many-body perturbation theory, M. J. Vilkas and Y. Ishikawa, Phys. Rev. A 75 (2007) 062508. 179. Predicted spectrum of atomic nobelium, A. Borschevsky, E. Eliav, M. J. Vilkas, Y. Ishikawa, U. Kaldor, Phys. Rev. A 75 (2007) 042514. 180. A combined MD/DFT study on the structures and electronic properties of hydrating water molecules in the minor groove of a decameric DNA duplex, T. Tsukamoto, Y. Ishikawa, T. Natsume, K. Dedachi, and N. Kurita, Chem. Phys. Letters, 441 (2007) 136. 181. A direct molecular dynamics study of NO2 + CH3NNH2 /CH3NHNH, Y. Ishikawa and M. J. McQuaid, J. Mol. Struct. (THEOCHEM) 818 (2007) 119. 182. A Fock space coupled cluster study on the electronic structure of the UO U5+ species, Ivan Infante, Ephraim Eliav, Marius J. Vilkas, Yasuyuki Ishikawa, Uzi Kaldor, and Lucas Visscher, J. Chem. Phys. 126 (2007) 184305. 183. Effect of base mismatch on the hybridizations of DNA-DNA and LNA-DNA double strands: DFT molecular orbital calculations, T. Natsume, Y. Ishikawa, K. Dedachi, T. Tsukamoto, and N. Kurita, Chem. Phys. Letters, 446 (2007) 151. 184. Relativistic multireference Møller-Plesset perturbation theory calculations of the level energies and transition probabilities in Ne-like xenon, tungsten and uranium ions, M. J. Vilkas, J. M. Lopez-Encarnacion, Y. Ishikawa, At. Data Nucl. Data Tables, 94 (2008) 50. 185. Hybrid QM/MM calculations on the structure and electronic properties of hydrated RNA base pair, Kenichi Dedachi, Yasuyuki Ishikawa, Taisuke Nakatsu, Takayuki Natsume, Takayuki Tsukamoto, and Noriyuki Kurita, Journal of Molecular Structure THEOCHEM, 854 (2008) 70. 186. Relativistic many-body Møller-Plesset perturbation theory calculations of the energy levels and transition probabilities in Na- to P-like Xe ions, M. J. Vilkas, Y. Ishikawa, E. Traebert, At. Data Nucl. Data Tables, 94 (2008) 650. 187. A relativistic R-matrix close-coupling method based on the effective many-body Hamiltonian: Benchmarks on the electron-impact excitations of Kr6+ ion, Y. Ishikawa and M. J. Vilkas, Phys. Rev. A 77 (2008) 052701. 188. Electric-dipole 5s-5p transitions in promethiumlike ions, M. J. Vilkas, Y. Ishikawa, and E. Traebert, Phys. Rev. A 77 (2008) 042510. 189. Underpotential deposition of hydrogen on Pt(111): A combined direct molecular dynamics/density-functional theoretical study, J. J. Mateo, D. A. Tryk, C. R. Cabrera, and Y. Ishikawa, Molecular Simulation, 34 (2008) 1065. 190. Sequential electrodeposition of Mo at Pt and PtRu methanol oxidation catalyst particles on HOPG surfaces, T. Morante-Catacora, Y. Ishikawa, and C. R. Cabrera, J. Electroanal. Chem., 621 (2008) 103. 191. Density-functional calculations of hydrated structures and electronic properties for G-C and A-T base pairs, I. Komura, Y. Ishikawa, T. Tsukamoto, T. Natsume and N. Kurita, THEOCHEM, 862 (2008) 122. 192. Relativistic many-body calculations of excited-state energies and transition wavelengths for six-valence-electron sulfurlike ions, Y. Ishikawa, M. J. Vilkas, Phys. Rev. A 78 (2008) 042501. 193. n=3-3 transitions of Ne-like ions in the iron group, especially Ca10+ and Ti12+, Y. Ishikawa, J. Lopez-Encarnacion, and E. Traebert, Phys. Scr., 79 (2009) 025301. 194. Atomic lifetime measurements on forbidden transitions of Al-, Si-, P-, and S-like ions at a heavy-ion storage ring, E. Traebert, J. Hoffmann, C. Krantz, A. Wolf, Y. Ishikawa, J. A. Santana, J. Phys. B., J. Phys. B42 (2009) 025002. 195. A tale of two lines: Searching for the 5s-5p resonance lines in Pm-like ion spectra, E. Traebert, M. J. Vilkas, and Y. Ishikawa, HCI-2008 Proceedings (J. Phys. Conf. Series), 163 (2009) 012017. 196. Effective collision strengths for electron-impact excitation of transitions within the ground configuration (1s22s22p4) of O-like Fe18+, J. A. Santana and Y. Ishikawa, Intern. J. Quantum Chem.-Hirao Special Issue, 109 (2009) 1920. 197. Multireference Moller-Plesset perturbation theory results on levels and transition rates in Al-like ions of iron group elements, J. A. Santana, Y. Ishikawa, E. Traebert, Physica Scripta 79 (2009) 065301 198. Hole-transfer mechanism in hydrated DNA duplexes: Direct ab initio molecular dynamics simulation, H. Wakabayashi, Y. Ishikawa, T. Tsukamoto, N. Kurita, ECS Transactions, 16 (2009) 53. 199. First-principles computational study: Structural and electrochemical behavior of layered cathode materials, J. J. Saavedra, R. Thomas, N. K. Karan, Y. Ishikawa, and R. S. Katiyar, ECS Transaction 16 (29) (2009) 9. 200. Spinel LiMn2-xNixO4 cathode materials for high energy density lithium ion rechargeable batteries, R. Singhal, José J. Saavedra, Rajesh Katiyar, Yasuyuki Ishikawa, Marius J. Vilkas, S. R. Das, M. S. Tomar and R. S. Katiyar, Journal of Renewable and Sustainable Energy, 1 (2009) 023102. 201. A Density-functional Theory Study of the Water-gas Shift Mechanism on Pt/Ceria (111), R. T. Kinch, C. R. Cabrera, Y. Ishikawa, J. Phys. Chem. C, 113 (2009) 9239. 202. A combined DFT/Green’s function study on electrical conductivity through DNA duplex between Au electrodes, Takayuki Tsukamoto, Yasuyuki Ishikawa, Yasuo Sengoku, Noriyuki Kurita, Chem. Phys. Letters, 474 (2009) 362. 203. Calculated ionization potential and electron affinity of the cyanine dye monomer and J-aggregated dimer, Juan C. Delgado, Yasuyuki Ishikawa, and R. G. Selsby, Photochemistry and Photobiology, 85 (2009) 1286. DOI: 10.1111/j.1751-1097.2009.00601. 204. Density-Functional Theory Study of Interactions between Water and Carbon Monoxide Adsorbed on Platinum under Electrochemical Conditions, J. A. Santana and Y. Ishikawa, Chem. Phys. Letters, 478 (2009) 110 205. Aplysqualenols A and B: Squalene-drived polyethers with antitumoral and antiviral activity from the Caribbean sea slug aplysia dactylomela, B. Vera, A. D. Rodriguez, E. Aviles, and Y. Ishikawa, Eur. J. Org. Chem. 5327 (2009). 206. Benchmarking atomic data for astrophysics: Fe XVII EUV lines, G. Del Zanna and Y. Ishikawa, Astronomy and Astrophysics, 508 (2009) 1517. 207. Separation of CO2 from Light Gas Mixtures using Silicoaluminophosphates Nanoporous Sorbents: Effect of Multiple Step Ion Exchange and Adsorption Mechanism via Computational Studies, Ana G. Arévalo-Hidalgo, Juan A. Santana, Rqiang Fu, Yasuyuki Ishikawa and Arturo J. Hernández-Maldonado, Microporous & Mesoporous Materials, 130 (2010) 142. 208. Relativistic multireference many-body perturbation theory for open-shell ions with multiple valence shell electrons: the transition rates and lifetimes of the excited levels in chlorinelike Fe X, Yasuyuki Ishikawa, Juan A. Santana, Elmar Traebert, J. Phy. B (Special issue on High Precision Atomic Physics) 43 (2010) 074022. 209. Relativistic R-matrix close-coupling method based on the effective many-body Hamiltonian: Electron-impact excitation of electric dipole-allowed and spin-forbidden transitions of the S4+
ion, J. A. Santana and Y. Ishikawa, J. Phys. B (Special issue on High Precision Atomic
Physics) 43 (2010) 074030.
210. Electrochemical hydrogen oxidation on Pt(110): A combined direct MD/DFT study,
J. A. Santana, J. J. Mateo, Y. Ishikawa, J. Phys. Chem. C 114 (2010) 4995
211. A density-functional theory study of electrochemical absorption of sulfuric acid anions on
Pt(111), Juan A. Santana, Carlos R. Cabrera, Yasuyuki Ishikawa, Phys. Chem. Chem. Phys.
12 (2010) 9526.
212. Temporal field emission current stability and fluctuations from graphene films,
Kishore Uppireddi, Ch. Venkateswara Rao, Yasuyuki Ishikawa, Brad R. Weiner, and
Gerardo Morell, Appl. Phys. Lett., 97, 062106 (2010).
213. In Search of Active Site in Nitrogen-doped Carbon Nanotube Electrodes for Oxygen
Reduction Reaction, Ch. Venkateswara Rao, Carlos R. Cabrera and Yasuyuki Ishikawa,
J. Phys. Chem. Letters, 1 (2010) 2622
214. Interactions between water and carbon monoxide adsorbed on Pt and Pt-Ru alloy surfaces
under electrochemical conditions: density-functional theory study, J. A. Santana and
Y. Ishikawa, Electrochimica Acta, 56 (2010) 945.
215. EUV spectra of highly charged Pt ions with several valence-shell electrons: Observation and
accurate calculations, E. Traebert, J. Clementson, P. Beiersdorfer, J. A. Santana, and
Y. Ishikawa, Physical Review A 82 (2010) 062519.
216. Synthesis and electrocatalytic oxygen reduction activity of graphene-supported Pt3Co and Pt3Cr
alloy nanoparticles, Chitturi Venkateswara Rao, Arava Leela Mohana Reddy, Yasuyuki
Ishikawa and Pulickel M. Ajayan, Carbon 49 (2011) 931.
217. Measurements and calculations of Zn-like heavy ions; an update, E. Träbert, J. Clementson,
P. Beiersdorfer, J. A. Santana, and Y. Ishikawa, Can. J. Phys. (Special issue on the 10th
Colloquium on Atomic Spectra and Oscillator Strengths for Astrophysical and Laboratory
Plasmas-invited talks), 89 (2011) 639.
218. The 3s23p3d 3Fo term in the Si-like spectrum Fe XIII, E. Traebert, Y. Ishikawa,
J. A. Santana and G. Del Zanna, Can. J. Phys (Special issue on the 10th Colloquium on
Atomic Spectra and Oscillator Strengths for Astrophysical and Laboratory Plasmas-invited
talks), 89 (2011) 403.

219. Relativistic R-matrix close-coupling method based on the effective many-body Hamiltonian:
electron-impact excitation of the 3s2 1S – 3s3p 1PoJ electric dipole-allowed transition of the
Ar6+ ion, J. A. Santana and Y. Ishikawa, Can. J. Phys. (Special issue on the invited talks at the
10th Colloquium on Atomic Spectra and Oscillator Strengths for Astrophysical and Laboratory
Plasmas), 89 (2011) 457.

220. A DFT study of Ni +
n (n=3,4) + CH3OH reactions, J. A. Santana, J. Lopez, and Y. Ishikawa, Chem. Phys. Letters, 508 (2011) 242. 221. LiNi1/3Mn1/3Co1/3O2–graphene composite as a promising cathode for Li-ion batteries, Chitturi Venkateswara Rao, Arava Leela Mohana Reddy, Yasuyuki Ishikawa, and Pulickel M. Ajayan, ACS Applied Materials and Interfaces, 3 (2011) 2966. 222. Free standing graphene-diamond hybrid films and their electron emmision properties, Deepak Varshney, Chitturi Venkateswara Rao, Maxime J-F Guinel, Yasuyuki Ishikawa, Brad R. Weiner, Gerardo Morell, J. Appl. Phys., 11 (2011) 044324. 223. Graphene-Supported Pt–Au Alloy Nanoparticles: A Highly Efficient Anode for Direct Formic Acid Fuel Cells, Ch. Venkateswara Rao; C. R. Cabrera, Y. Ishikawa, J. Phys. Chem. C 115 (2011) 21963. 224. A combined nonequilibrium Green’s function/density-functional theory study of electrical conducting properties of artificial DNA duplexes, A. Okamoto, Y. Maeda, T. Tsukamoto, Y. Ishikawa and N. Kurita, Computational Materials Science, 53 (2012) 416. 225. Theoretical wavelengths of Fe XVI L-shell transitions and comparison with laboratory measurements and Chandra observations of Capella, P. Beiersdorfer, Francisco Diaz, Yasuyuki Ishikawa, Astrophysical Journal, 745, 167 (2012). 226. Effect of hydration on electrical conductivity of DNA duplex: Green’s function study combined with DFT, Yaku Maeda, Akisumi Okamoto, Yasuhiro Hoshiba, Takayuki Tsukamoto, Yasuyuki Ishikawa and Noriyuki Kurita, Computational Materials Science, 53 (2012) 314. 227. A combined Green’s function/density-functional study of electrical conducting properties of single molecules tethered to Au electrodes, Y. Hoshiba, Y. Maeda, K. Hamada, S. Fukuoka, Y. Ishikawa and N. Kurita, Chem. Phys. Letters, 521 (2012) 39. 228. Activity, Selectivity, and Anion-Exchange Membrane Fuel Cell Performance of Virtually Metal-free Nitrogen-doped Carbon Nanotube Electrodes for Oxygen Reduction Reaction, Chitturi Venkateswara Rao and Y. Ishikawa, J. Phys. Chem. C116 (2012) 4340. 229. A combined first-principles computational/experimental study on LiNi0.66Co0.17Mn0.17O2 as a potential layered cathode material, José J. Saavedra-Arias, Chitturi Venkateswara Rao, Jifi Shojan, Ayyakkannu Manivannan, Lorraine Torres, Yasuyuki Ishikawa, and Ram S. Katiyar, J. of Power Sources, 211 (2012) 12; DOI:10.1016/j.jpowsour.2012.02.029

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