Kimihiko Hirao

Kimihiko Hirao was born in November 9, 1945, in Niihama, Japan. He obtained his B.S. degree in 1969 and Ph.D. degree in 1974 both from Kyoto University. He was a Professor at Nagoya University in 1988 and moved to The University of Tokyo in 1993; a Visiting Professor at Institute for Molecular Science (IMS) in 1989-1990 and 2002-2003; a Visiting Professor of the University of the Air from 2003 to 2007; and was the Dean of School of Engineering, The University of Tokyo, in 2004–2006. Since 2007, he is Vice-President of the University of Tokyo. Hirao was a Fellow of International Academy of Quantum Molecular Science, 2002, Fellow of the World Association of Theoretically Oriented Chemists, 2002, President of Asian Pacific Association of Theoretical and Computational Chemists since 2003. He authored more than 300 scientific articles in theoretical chemistry.

Biography Updated on 4 January 2008

Personal Home Page

http://www.qcl.t.u-tokyo.ac.jp/staff/hirao/hirao.html

Articles in Scholarly Journals [Incomplete List]

  1. New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors
    International Journal of Quantum Chemistry, vol. 107, no. 6, pp. 1382–1389, 2007
  2. Multiresolution potential energy surfaces for vibrational state calculations
    Theoretical Chemistry Accounts, vol. 118, no. 3, pp. 681–691, 2007
  3. Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
    Chemical Physics Letters, vol. 436, no. 1-3, pp. 30–35, 2007
  4. Quantal cumulant dynamics II: An efficient time-reversible integrator
    Chemical Physics Letters, vol. 443, no. 4-6, pp. 414–419, 2007
  5. Quantum dynamics of N-methylacetamide studied by the vibrational configuration interaction method
    Chemical Physics Letters, vol. 443, no. 1-3, pp. 6–11, 2007
  6. Theoretical Study of the Energetics of the Reactions of Triplet Dioxygen with Hydroquinone, Semiquinone, and Their Protonated Forms: Relation to the Mechanism of Superoxide Generation in the Respiratory Chain
    Journal of Physical Chemistry B, vol. 111, no. 13, pp. 3543–3549, 2007
  7. Theoretical Investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells
    Journal of Physical Chemistry A, vol. 111, no. 25, pp. 5544–5548, 2007
  8. Relativistic coupled-cluster calculations of parity nonconservation in Ba[sup +] by the sum-over-states approach
    The Journal of Chemical Physics, vol. 126, no. 1, p. 014301, 2007
  9. Long-range corrected time-dependent density functional study on fluorescence of 4,4[sup ']-dimethylaminobenzonitrile
    The Journal of Chemical Physics, vol. 126, no. 3, p. 034504, 2007
  10. Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction
    The Journal of Chemical Physics, vol. 126, no. 1, p. 014107, 2007
  11. Fermi resonance in CO[sub 2]: A combined electronic coupled-cluster and vibrational configuration-interaction prediction
    The Journal of Chemical Physics, vol. 126, no. 12, p. 124303, 2007
  12. Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals
    The Journal of Chemical Physics, vol. 126, no. 14, p. 144106, 2007
  13. Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
    The Journal of Chemical Physics, vol. 126, no. 15, p. 154105, 2007
  14. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states
    The Journal of Chemical Physics, vol. 126, no. 24, p. 244106, 2007
  15. Efficient configuration selection scheme for vibrational second-order perturbation theory
    The Journal of Chemical Physics, vol. 127, no. 3, p. 034111, 2007
  16. The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian
    The Journal of Chemical Physics, vol. 125, no. 23, p. 234110, 2006
  17. Quantal cumulant dynamics: General theory
    The Journal of Chemical Physics, vol. 125, no. 24, p. 244102, 2006
  18. Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane
    The Journal of Chemical Physics, vol. 124, no. 6, p. 064311, 2006
  19. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory
    The Journal of Chemical Physics, vol. 124, no. 14, p. 144106, 2006
  20. Reactions associated with ionization in water: A direct ab initio dynamics study of ionization in (H[sub 2]O)[sub 17]
    The Journal of Chemical Physics, vol. 124, no. 16, p. 164310, 2006
  21. A dual-level approach to density-functional theory
    The Journal of Chemical Physics, vol. 124, no. 18, p. 184108, 2006
  22. Theoretical study of valence photoelectron spectra of Re(CO)[sub 5]X (X=Cl, Br, and I): A spin-orbit DK3 symmetry-adapted cluster/symmetry-adapted cluster-configuration interaction study
    The Journal of Chemical Physics, vol. 124, no. 22, p. 224307, 2006
  23. Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules
    The Journal of Chemical Physics, vol. 125, no. 1, p. 014109, 2006
  24. Acetalization and thioacetalization of cabonyl compounds: A case study based on global and local electrophilicity descriptors
    Journal of Computational Chemistry, vol. 27, no. 6, pp. 773–780, 2006
  25. Adaptive density partitioning technique in the auxiliary plane wave method
    Chemical Physics Letters, vol. 417, no. 1-3, pp. 241–245, 2006
  26. An efficient state-specific scheme of time-dependent density functional theory
    Chemical Physics Letters, vol. 420, no. 4-6, pp. 391–396, 2006
  27. Influence of Pt complex binding on the guanine–cytosine pair: A theoretical study
    Chemical Physics Letters, vol. 423, no. 4-6, pp. 331–334, 2006
  28. An approximate second-order Møller–Plesset perturbation approach for large molecular calculations
    Chemical Physics Letters, vol. 427, no. 1-3, pp. 225–229, 2006
  29. Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis
    Chemical Physics Letters, vol. 432, no. 4-6, pp. 585–590, 2006
  30. Active Species for Ce(IV)-Induced Hydrolysis of Phosphodiester Linkage in cAMP AND DNA
    Nucleosides, Nucleotides & Nucleic Acids, vol. 25, no. 4-6, pp. 523–538, 2006
  31. Journal of Theoretical and Computational Chemistry, vol. 5, no. 4, p. 945, 2006
  32. Journal of Theoretical and Computational Chemistry, vol. 5, no. 4, p. 925, 2006
  33. Journal of Theoretical and Computational Chemistry, vol. 4, no. 1, p. 265, 2005
  34. Van der Waals interactions studied by density functional theory
    Molecular Physics, vol. 103, no. 6, pp. 1151–1164, 2005
  35. Theoretical investigation of adsorption of organic molecules onto Fe(110) surface
    Journal of Molecular Structure: THEOCHEM, vol. 716, no. 1-3, pp. 45–60, 2005
  36. New Keys for Old Keywords. Case Studies within the Updated Paradigms of the Hybridization and Aromaticity
    Monatshefte für Chemie - Chemical Monthly, vol. 136, no. 6, pp. 1071–1085, 2005
  37. Recent Development of Relativistic Molecular Theory
    Monatshefte für Chemie - Chemical Monthly, vol. 136, no. 6, pp. 965–986, 2005
  38. Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study
    Chemical Physics, vol. 311, no. 1-2, pp. 129–137, 2005
  39. A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
    The Journal of Chemical Physics, vol. 122, no. 14, p. 144317, 2005
  40. Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method
    The Journal of Chemical Physics, vol. 122, no. 23, p. 234111, 2005
  41. A density-functional study on p-aromatic interaction: Benzene dimer and naphthalene dimer
    The Journal of Chemical Physics, vol. 123, no. 10, p. 104307, 2005
  42. The Journal of Physical Chemistry A, vol. 109, no. 20, pp. 4601–4606, 2005
  43. The Journal of Physical Chemistry A, vol. 109, no. 39, pp. 8800–8808, 2005
  44. The Journal of Physical Chemistry B, vol. 108, no. 33, pp. 12264–12266, 2004
  45. Journal of the American Chemical Society, vol. 126, no. 10, pp. 3321–3331, 2004
  46. The Journal of Physical Chemistry A, vol. 108, no. 15, pp. 3064–3067, 2004
  47. Third-order Douglas–Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides
    The Journal of Chemical Physics, vol. 120, no. 7, p. 3297, 2004
  48. Simple and accurate method to evaluate tunneling splitting in polyatomic molecules
    The Journal of Chemical Physics, vol. 120, no. 11, p. 5036, 2004
  49. A local second-order Møller–Plesset method with localized orbitals: A parallelized efficient electron correlation method
    The Journal of Chemical Physics, vol. 120, no. 14, p. 6375, 2004
  50. A long-range-corrected time-dependent density functional theory
    The Journal of Chemical Physics, vol. 120, no. 18, p. 8425, 2004
  51. The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study
    The Journal of Chemical Physics, vol. 120, no. 21, p. 9998, 2004
  52. The effect of spin–orbit coupling on fast neutral chemical reaction O([sup 3]P)+CH[sub 3]?CH[sub 3]O
    The Journal of Chemical Physics, vol. 120, no. 22, p. 10395, 2004
  53. Ab initio vibrational state calculations with a quartic force field: Applications to H[sub 2]CO, C[sub 2]H[sub 4], CH[sub 3]OH, CH[sub 3]CCH, and C[sub 6]H[sub 6]
    The Journal of Chemical Physics, vol. 121, no. 3, p. 1383, 2004
  54. Pseudospectral approach to relativistic molecular theory
    The Journal of Chemical Physics, vol. 121, no. 8, p. 3438, 2004
  55. A four-index transformation in Dirac's four-component relativistic theory
    Chemical Physics Letters, vol. 388, no. 1-3, pp. 68–73, 2004
  56. Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites
    Chemical Physics Letters, vol. 389, no. 1-3, pp. 186–190, 2004
  57. Direct ab initio molecular dynamics study of
    Chemical Physics Letters, vol. 396, no. 1-3, pp. 16–20, 2004
  58. Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde
    Chemical Physics Letters, vol. 397, no. 4-6, pp. 435–440, 2004
  59. The ???* excited states of long linear polyenes studied by the CASCI-MRMP method
    Chemical Physics Letters, vol. 400, no. 4-6, pp. 425–429, 2004
  60. Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 110, no. 3, pp. 156–164, 2003
  61. Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H 2 and HF
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 110, no. 3, pp. 185–189, 2003
  62. A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 110, no. 5, pp. 328–337, 2003
  63. Regional self-interaction correction of density functional theory
    Journal of Computational Chemistry, vol. 24, no. 13, pp. 1592–1598, 2003
  64. Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems
    Journal of Computational Chemistry, vol. 24, no. 12, pp. 1390–1400, 2003
  65. Journal of the American Chemical Society, vol. 125, no. 13, pp. 3877–3888, 2003
  66. Ab initio potential energy surface for vibrational state calculations of H[sub 2]CO
    The Journal of Chemical Physics, vol. 118, no. 4, p. 1653, 2003
  67. An ab initio study of excited states of U and UF
    The Journal of Chemical Physics, vol. 118, no. 11, p. 4970, 2003
  68. Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects
    The Journal of Chemical Physics, vol. 118, no. 18, p. 8197, 2003
  69. Relativistic and correlated calculations on the ground and excited states of ThO
    The Journal of Chemical Physics, vol. 119, no. 2, p. 798, 2003
  70. Tunneling splitting in polyatomic molecules: Application to malonaldehyde
    The Journal of Chemical Physics, vol. 119, no. 1, p. 10, 2003
  71. Extended Douglas–Kroll transformations applied to the relativistic many-electron Hamiltonian
    The Journal of Chemical Physics, vol. 119, no. 8, p. 4105, 2003
  72. The Journal of Physical Chemistry A, vol. 107, no. 29, pp. 5631–5639, 2003
  73. The Journal of Physical Chemistry A, vol. 107, no. 46, pp. 9984–9990, 2003
  74. The Journal of Physical Chemistry A, vol. 107, no. 7, pp. 968–973, 2003
  75. Differences and Similarities in the Reactivity of Peroxynitrite Anion and Peroxynitrous Acid with Ebselen. A Theoretical Study
    Journal of Physical Chemistry A, vol. 107, no. 10, pp. 1563–1573, 2003
  76. A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH
    Molecular Physics, vol. 101, no. 1-2, pp. 105–110, 2003
  77. Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach
    Collection of Czechoslovak Chemical Communications, vol. 68, no. 1, pp. 47–60, 2003
  78. A CASCI-MRMP method based on Kohn-Sham orbitals
    Molecular Physics, vol. 100, no. 6, pp. 729–745, 2002
  79. The Journal of Physical Chemistry A, vol. 106, no. 30, pp. 7057–7061, 2002
  80. A new analytic form of ab initio potential energy function: An application to H[sub 2]O
    The Journal of Chemical Physics, vol. 116, no. 10, p. 3963, 2002
  81. Theoretical study of the unusual potential energy curve of the A?[sup 1]S[sup +] state of AgH
    The Journal of Chemical Physics, vol. 116, no. 19, p. 8396, 2002
  82. Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model
    The Journal of Chemical Physics, vol. 116, no. 19, p. 8270, 2002
  83. A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors
    The Journal of Chemical Physics, vol. 116, no. 23, p. 10122, 2002
  84. Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H[sub 2]CO?[sup 1](p[sup *]?n) excitation
    The Journal of Chemical Physics, vol. 117, no. 1, p. 248, 2002
  85. Third-order Douglas–Kroll ab initio model potential for actinide elements
    The Journal of Chemical Physics, vol. 117, no. 8, p. 3597, 2002
  86. A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde ([sup 1]A[sub 2])
    The Journal of Chemical Physics, vol. 117, no. 3, p. 1242, 2002
  87. A polarizable mixed Hamiltonian model of electronic structure for solvated excited states. II. Application to the blue shift of the H[sub 2]CO?[sup 1](p[sup *]?n) excitation in water
    The Journal of Chemical Physics, vol. 117, no. 3, p. 1256, 2002
  88. A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states
    The Journal of Chemical Physics, vol. 117, no. 17, p. 7960, 2002
  89. Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin–orbit ab initio study
    The Journal of Chemical Physics, vol. 117, no. 15, p. 7068, 2002
  90. A density functional study of van der Waals interactions
    The Journal of Chemical Physics, vol. 117, no. 13, p. 6010, 2002
  91. Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies
    Journal of Molecular Catalysis A: Chemical, vol. 181, no. 1-2, pp. 275–282, 2002
  92. A third-order Douglas–Kroll ab initio model potential for the lanthanides
    Chemical Physics Letters, vol. 361, no. 3-4, pp. 334–340, 2002
  93. Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F-(H2O) anion complex
    Chemical Physics Letters, vol. 363, no. 5-6, pp. 458–464, 2002
  94. Quasi-degenerate perturbation theory withgeneral multiconfiguration self-consistent field reference functions
    Journal of Computational Chemistry, vol. 23, no. 12, pp. 1166–1175, 2002
  95. Relativistic electronic structure theory
    Journal of Computational Chemistry, vol. 23, no. 8, pp. 847–860, 2002
  96. Intruder state avoidance multireference M?ller-Plesset perturbation theory
    Journal of Computational Chemistry, vol. 23, no. 10, pp. 957–965, 2002
  97. Investigation of the use of density functionals in second- and third-row transition metal dimer calculations
    Journal of Computational Chemistry, vol. 22, no. 16, pp. 1995–2009, 2001
  98. Influence of isomorphous substitution on acidity of zeolites: ab initio and density functional studies
    Journal of Molecular Structure: THEOCHEM, vol. 535, no. 1-3, pp. 31–38, 2001
  99. The relativistic effect on energies of light elements: a RESC-BOP study
    Journal of Molecular Structure: THEOCHEM, vol. 537, no. 1-3, pp. 63–70, 2001
  100. Stability of multiply charged anions of lanthanide hexafluorides LnF62- and LnF63- (Ln=Ce to Lu)
    Journal of Molecular Structure: THEOCHEM, vol. 537, no. 1-3, pp. 107–115, 2001
  101. Research activities of the theoretical chemistry group at the University of Tokyo
    Journal of Molecular Structure: THEOCHEM, vol. 573, no. 1-3, pp. 91–128, 2001
  102. Analytic gradient for the relativistic elimination of small components (RESCs) approach
    Chemical Physics Letters, vol. 335, no. 3-4, pp. 183–187, 2001
  103. Multireference Møller–Plesset perturbation theory using spin-dependent orbital energies
    Chemical Physics Letters, vol. 336, no. 5-6, pp. 529–535, 2001
  104. Dipole moments of 2S and 2? states of CN radical at different internuclear distances via Fock space multi-reference coupled cluster linear response approach
    Chemical Physics Letters, vol. 347, no. 1-3, pp. 121–126, 2001
  105. Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions
    The Journal of Chemical Physics, vol. 114, no. 3, p. 1133, 2001
  106. Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory
    The Journal of Chemical Physics, vol. 114, no. 12, p. 5216, 2001
  107. Identifying and removing intruder states in multireference Mo?ller–Plesset perturbation theory
    The Journal of Chemical Physics, vol. 114, no. 9, p. 3913, 2001
  108. A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm
    The Journal of Chemical Physics, vol. 114, no. 15, p. 6526, 2001
  109. The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian
    The Journal of Chemical Physics, vol. 114, no. 14, p. 6000, 2001
  110. A transversing connection between density functionals
    The Journal of Chemical Physics, vol. 114, no. 15, p. 6505, 2001
  111. Theoretical study of first-row transition metal oxide cations
    The Journal of Chemical Physics, vol. 114, no. 18, p. 7935, 2001
  112. A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals
    The Journal of Chemical Physics, vol. 114, no. 19, p. 8555, 2001
  113. Multireference Møller–Plesset method with a complete active space configuration interaction reference function
    The Journal of Chemical Physics, vol. 115, no. 2, p. 621, 2001
  114. A long-range correction scheme for generalized-gradient-approximation exchange functionals
    The Journal of Chemical Physics, vol. 115, no. 8, p. 3540, 2001
  115. Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge
    The Journal of Chemical Physics, vol. 115, no. 7, p. 2901, 2001
  116. Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation
    The Journal of Chemical Physics, vol. 115, no. 10, p. 4463, 2001
  117. A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems
    The Journal of Chemical Physics, vol. 115, no. 18, p. 8267, 2001
  118. Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics
    The Journal of Chemical Physics, vol. 115, no. 23, p. 10647, 2001
  119. The Journal of Physical Chemistry A, vol. 105, no. 10, pp. 2117–2124, 2001
  120. Journal of Organic Chemistry, vol. 65, no. 14, pp. 4391–4396, 2000
  121. The Journal of Physical Chemistry A, vol. 104, no. 1, pp. 138–144, 2000
  122. The Journal of Physical Chemistry A, vol. 104, no. 29, pp. 6855–6860, 2000
  123. Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH
    The Journal of Chemical Physics, vol. 113, no. 18, p. 8015, 2000
  124. Structure and stability of Na[sub 6]Pb clusters
    The Journal of Chemical Physics, vol. 113, no. 16, p. 6613, 2000
  125. The higher-order Douglas–Kroll transformation
    The Journal of Chemical Physics, vol. 113, no. 18, p. 7786, 2000
  126. On the performance of diagrammatic complete active space perturbation theory
    The Journal of Chemical Physics, vol. 113, no. 18, p. 7773, 2000
  127. A quasi-complete active space self-consistent field method
    Chemical Physics Letters, vol. 317, no. 1-2, pp. 90–96, 2000
  128. New algorithm for electron repulsion integrals oriented to the general contraction scheme
    International Journal of Quantum Chemistry, vol. 76, no. 3, pp. 396–406, 2000
  129. A theoretical study of catalytic hydration reactions of ethylene
    Journal of Computational Chemistry, vol. 21, no. 14, pp. 1292–1304, 2000
  130. Do Cu2+NH3 and Cu2+OH2 exist?: theory confirms 'yes!'
    Chemical Physics Letters, vol. 318, no. 4-5, pp. 333–339, 2000
  131. The hydrogen abstraction reactions: a multireference Møller–Plesset perturbation (MRMP) theory study
    Chemical Physics Letters, vol. 319, no. 5-6, pp. 695–700, 2000
  132. Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copper-like ions
    Chemical Physics Letters, vol. 321, no. 3-4, pp. 243–252, 2000
  133. On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au2
    Chemical Physics Letters, vol. 324, no. 5-6, pp. 453–458, 2000
  134. Second-order many-body perturbation theory with non-canonical and non-orthogonal orbitals
    Chemical Physics Letters, vol. 328, no. 1-2, pp. 51–59, 2000
  135. Multireference M[oslash]ller–Plesset perturbation theory with non-canonical and non-orthogonal orbitals
    Chemical Physics Letters, vol. 328, no. 1-2, pp. 60–66, 2000
  136. Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials
    Chemical Physics Letters, vol. 328, no. 4-6, pp. 453–458, 2000
  137. Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112
    Chemical Physics Letters, vol. 329, no. 5-6, pp. 511–516, 2000