November 10, 2017

The scientific papers of Dr. P. Pyykkö


  1. V. Hovi and P. Pyykkö: Line width transitions in the deuteron magnetic resonance of polycrystalline ND4Cl and ND4Br, Proc. 9th Internat. Conf. Low Temp. Phys., Columbus, Ohio (1964), Part B, pp. 1175-1178, Plenum Press, New York (1965).

  2. V. Hovi, Ulla Järvinen, and P. Pyykkö: Line width transitions in the deuteron magnetic resonance of polycrystalline ND4Cl, ND4Br and ND4I, Phys. kond. Materie 4, 103-107 (1965).

  3. V. Hovi and P. Pyykkö: On the deuteron magnetic resonance in single crystals of ND4Cl and ND4Br, Phys. kond. Materie 5, 1-4 (1966).

  4. P. Pyykkö and J.-L. Calais: Calculation of the deuteron quadrupole coupling constant in ND4Cl and ND4Br, Quantum Chemistry Group, University of Uppsala, Sweden, Technical Note No. 160, 22 p. (1966).

  5. P. Pyykkö: Continuous flow cryostat for nuclear magnetic resonance measurements, Ann. Univ. Turkuensis A I, No. 88, 8 p. (1966).

  6. P. Pyykkö and Ulla Lähteenmäki: Measurements of the deuteron quadrupole coupling constant in C6D6 single crystals, Ann. Univ. Turkuensis A I, No. 93, 7 p. (1966). Chem. Abstr. 66, 120609q (1967).
    For librational corrections to this measurement, see [270].

  7. V. Hovi, Ulla Järvinen, and P. Pyykkö: Deuteron magnetic resonance in polycrystalline ND4NO3 between 100 and 403 oK, Ann. Acad. Sci. Fennicae A VI, No. 221, 12 p. (1966); J. Phys. Soc. Japan 21, 2742-2743 (1966).

  8. P. Pyykkö: Deuteron magnetic resonance absorption in polycrystalline heavy methane between 1.4 and 73 oK, Phys. Letters 23, 296-297 (1966).

  9. P. Pyykkö: Deuteron magnetic resonance absorption in NaBD4, CD4, and ND4NO3, Ann. Univ. Turkuensis A I, No. 103, 46 p. (1967).

  10. Ulla Lähteenmäki, L. Niemelä, and P. Pyykkö: Deuteron magnetic resonance in solid and liquid SiD4 above 36 oK, Phys. Letters 25A, 460-461 (1967).

  11. P. Pyykkö: Electric field gradient calculations with one-centre expansion wave functions, Proc. Phys. Soc. (London) 92, 841-842 (1967).

  12. P. Pyykkö and B. Pedersen: Measurements of the deuteron quadrupole coupling constant in LiAlD4, Chem. Phys. Letters 2, 297-298 (1968).

  13. P. Pyykkö: Proton and deuteron spin-lattice relaxation in PH4I and PD4I, Chem. Phys. Letters 2, 559-561 (1968); Proceedings of the XVth Colloque A.M.P.E.R.E., Grenoble (1968), North-Holland Publishing Company, Amsterdam-London (1969), p. 424.

  14. P. Pyykkö and J. Linderberg: On nuclear pseudoquadrupole interactions in lithium fluoride and lithium bromide molecules, Chem. Phys. Letters 5, 34-36 (1970).

  15. P. Pyykkö: Effect of nuclear volume on nuclear quadrupole coupling in molecules, Institute of Theoretical Physics, Göteborg, Sweden, Report No. 70-15, 7 p. (1970); Chem. Phys. Letters 6, 479-481 (1970).

  16. P. Pyykkö: On nuclear pseudoquadrupole effects in metals, Institute of theoretical Physics, Göteborg, Sweden, Report No. 70-16, 18 p. (1970); J. Phys. F: Metal Phys. 1, 102-110 (1971).

  17. P. Pyykkö: Calculations of nuclear pseudoquadrupole and spin-spin coupling constants and nuclear quadrupole moments in alkali halide molecules, Research Institute for Theoretical Physics, University of Helsinki, Finland, Preprint No. 19-70, 20 p. (1970).

  18. P. Pyykkö and E. Pajanne: Improved relativistic corrections to the Fermi-contact hyperfine Hamiltonian, Research Institute for Theoretical Physics, University of Helsinki, Finland, Preprint No. 2-71, 10 p. (1971); Phys. Letters 35A, 53-54 (1971); Errata, Phys. Letters 38A, 218 (1972).

  19. P. Pyykkö: Inledning till kärnmagnetisk resonans (Introduction to nuclear magnetic resonance, in Swedish), Lecture Notes, 1st Edition, 75 p., Institute of Theoretical Physics, Göteborg, Sweden (1970); 2nd Edition, Kemicentrum, Lund, Sweden (1971).

  20. P. Pyykkö: Theory of magnetic resonance parameters: relativistic corrections and moment analysis, Proc. 4th Internat. Symp. on Magnetic Reson., Rehovot and Jerusalem (1971), J. Magnetic Reson. 8, 15-19 (1972).

  21. P. Pyykkö: Kvanttikemian ohjelmakirjasto UNIVAC 1108 keskustietokoneelle (Quantum chemistry programme library for the Finnish universities' UNIVAC 1108 computer, in Finnish), Research Institute for Theoretical Physics, University of Helsinki, Finland, Internal Report No. 1-71, 39 p. (1971); Suomen Kemistilehti A46, 11-15 (1973).

  22. P. Pyykkö and E. Pajanne: Hydrogen-like relativistic corrections for electric and magnetic hyperfine integrals, Department of Physics, University of Jyväskylä, Finland, Research Report No. 2/1972, 28p. (1972); P. Pyykkö, E. Pajanne and M. Inokuti: same title, Internat. J. Quantum Chem. 7, 785-806 (1973).

  23. E. Latvamaa, L. Kurittu, P. Pyykkö and L. Tataru: On second- order magnetic hyperfine interactions in one-electron atoms: connections between the Schrödinger, Dirac and quantum electrodynamical perturbation calculations, Research Institute for Theoretical Physics, University of Helsinki, Finland, Preprint No. 19-72, 24 p. (1972); J. Phys. B: Atom. Molec. Phys. 6, 591-600 (1973).

  24. P. Pyykkö and. J. Eloranta: INDO calculations of spin densities in partially hydrogenated phenanthrene and anthracene radical anions, Chem. Phys. Letters 17, 101-103 (1972).

  25. P.Pyykkö: Molekyylifysiikka (Molecular Physics, in Finnish), Lecture Notes, 173 p., Department of Physics, University of Jyväskylä, Finland (1972).

  26. P.O. Lipas, P. Pyykkö and E. Pajanne: Magnetic dipole hyperfine matrix elements for molecular calculations via Dirac theory, Research Institute for Theoretical Physics, University of Helsinki, Finland, Preprint No. 9-72, 24 p. (1972); P.O. Lipas, P. Pyykkö and E. Pajanne.: Relativistic and nonrelativistic magnetic-dipole hyperfine matrix elements for molecular calculations, J. Chem. Phys. 58, 3248-3254 (1973).

  27. R.M. Golding and P. Pyykkö: On the theory of pseudocontact NMR shifts due to lanthanide complexes, Molec. Phys. 26, 1389-1396 (1973).

  28. J.P. Desclaux and P. Pyykkö: Relativistic and non- relativistic Hartree-Fock one-centre expansion calculations for the series CH4 to PbH4 within the spherical approximation, Chem. Phys. Letters 29 534-539 (1974).

  29. H. Joela and P. Pyykkö: Effect of the e2u near degeneracy on the initialization of INDO spin density calculations in symmetrically ortho disubstituted benzenes, Chem. Phys. Letters 31, 574-576 (1975).

  30. P. Pyykkö and J. Jokisaari: Interpretation of the JX-H nuclear spin-spin coupling constants in hydrides XHn with a Hulthén potential LCAO Model, Proceedings of the XVIIIth Congress Ampere, Nottingham (1974), p. 527. P. Pyykkö and J. Jokisaari: Spectral density analysis of nuclear spin-spin coupling. I. A Hulthén Potential LCAO model for JX-H in hydrides XH4, Department of Physics, University of Oulu, Finland, Report No. 43 (1975); Chem. Phys. 10, 293-301 (1975).

  31. H.B. Jansen, J.A.B. Lohman and P. Pyykkö: Spectral density analysis of nuclear spin-spin coupling. II. Hartree-Fock LCAO studies for homonuclear coupling constants, Chem. Phys. 12, 273-280 (1976).

  32. P. Pyykkö: Relativistic theory of atoms and molecules, Lecture Notes, 57 p., Scheikundig Laboratorium, Vrije Universiteit, Amsterdam, The Netherlands (1975). Spring term 2001 version of the same course is available here!

  33. P. Pyykkö: Comments on calculations of nuclear spin-spin coupling constants using the Blinder operator, Theor, Chim. Acta 39, 185-187 (1975).

  34. J. Kauppinen, E. Pajanne and P. Pyykkö: Measurements of far-infrared absorption in some silicate glasses, Solid State Comm. 17, 593-594 (1975).

  35. H.B. Jansen and P. Pyykkö: Calculation of the bromine nuclear pseudoquadrupole coupling constant in the LiBr molecule using a density-of-states function deduced from overlap integrals, in "Methods and Structure of Quantum Science", Ed. J.-L. Calais et al., Plenum Press, New York (1976) pp. 409-416.

  36. J.P. Desclaux and P. Pyykkö: Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functions, Chem. Phys. Letters 39, 300-303 (1976).

  37. P. Pyykkö and J.P. Desclaux: Dirac-Fock one-centre calculations. The molecules BH, AlH, GaH, InH and TlH, Chem. Phys. Letters 42, 545-549 (1976).

  38. H.T. Toivonen and P. Pyykkö: Relativistic molecular orbitals for the double group D3h, Internat. J. Quantum Chem. 11, 695-700 (1977).

  39. J. Paasivirta, R. Vesterinen, L. Virkki and P. Pyykkö: 1H- and 13C-NMR spectra of dichloro-(trans-2-chlorovinyl)-arsine, Organic Magn. Reson. 10, 265-266 (1977).

  40. P. Pyykkö and J.P. Desclaux: Dirac-Fock one-centre calculations show (114)H4 to resemble PbH4, Nature 266, 336-337 (1977).

  41. P. Pyykkö: Relativistic theory of nuclear spin-spin coupling in molecules, Chem. Phys. 22, 289-296 (1977).

  42. H.T. Toivonen and P. Pyykkö: Relativistic molecular orbitals and representation matrices for the double groups T and Th, Department of Physical Chemistry, bo Akademi, Finland, Report No. B79 (1977), 11 p.

  43. P. Pyykkö and J.P. Desclaux: Dirac-Fock one centre calculations. The model systems TiH4, ZrH4, HfH4 and (104)H4, Chem. Phys. Letters 50, 503-507 (1977).

  44. P. Pyykkö: Relativistic quantum chemistry, Department of Physical Chemistry, bo Akademi, Finland, Report No. B 83 (1977), 86 p.; Adv. Quantum Chem. 11, 353-409 (1978).

  45. J. Jokisaari, K. Räisänen, L. Lajunen, A. Passoja and P. Pyykkö: Proton, carbon and cadmium NMR measurements and relativistic calculation of the cadmium-carbon coupling tensor in dimethyl cadmium, J. Magnetic Reson. 31, 121-132 (1978).

  46. P. Pyykkö and J.P. Desclaux: Dirac-Fock one-centre calculations. VI. The tetrahedral and octahedral model systems CeH4, ThH4, CrH6, MoH6, WH6, UH6 and (106)H6, Chem. Phys. 34, 261-280 (1978).

    P. Pyykkö and J.P. Desclaux: Dirac-Fock one-centre expansion calculations on the molecular model systems ThH4 and UH6, Proc. 3rd Internat. Conf. on the Electronic Str. of the Actinides (1978), J. Physique 40, C4-222 - C4-223 (1979).

    P. Pyykkö: Is the lanthanoid contraction a relativistic or shell-structure effect?, EUCHEM Conf. on the Chem. of the Rare Earths, Helsinki (1978), 31-33.

  47. M.J. Hotokka and P. Pyykkö: Ab initio study of the conformations of oxazolidine, J. Mol. Str. 51, 133-136 (1979).

  48. P. Pyykkö: A simple electrostatic model for gauche-trans equilibria of ionic alkyl surfactants in pre-micellar solutions, Department of Physical Chemistry, bo Akademi, Finland, Report B 97 (1978), 10 p.

  49. L.L. Lohr, Jr. and P. Pyykkö: Relativistically parameterized extended Hückel theory, Chem. Phys. Letters 62, 333-338 (1979).

  50. P. Pyykkö: Dirac-Fock one-centre calculations. Part 7. The divalent systems MH+ and MH2 (M = Be, Mg, Ca, Sr, Ba, Ra, Zn, Cd, Hg, Yb and No), J. Chem.Soc., Faraday Trans. II 75, 1256-1276 (1979).

  51. P. Pyykkö and J.P. Desclaux: Relativity and the periodic system of elements, Accounts of Chemical Research 12, 276- 281 (1979).

  52. H.B. Jansen, A. Meeuwis and P. Pyykkö: Spectral density analysis of nuclear spin-spin coupling. III. Scanning molecular orbital studies for 1JX-X in X2Hn, X = C, Si, N, P, Chem. Phys. 38, 173-179 ( 1979).

  53. P. Pyykkö: Dirac-Fock one-centre calculations. Part 8. The 1Σ states of ScH, YH, LaH, AcH, TmH, LuH and LrH, Phys. Scripta 20, 647-651 (1979).

  54. P. Pyykkö: Mikrokompendium i relativistisk kvantkemi, Department of Physical Chemistry, bo Akademi, Finland, Report B 91 (1977), 9 pp. ( in Swedish).

    P. Pyykkö: Relativiteten och grundämnenas periodiska system, Arkhimedes (Helsinki) 31, 15-22 (1979) (in Swedish).

    P. Pyykkö: Abrégé de chimie théorique relativiste, Paris (1979), 10 pp. (in French, translated by G. Berthier and R. Cessac).

  55. M. Hotokka and P. Pyykkö: A comparative study of the bonding in Ti(CH3)4 and the model system TiH4, J. Organomet. Chem. 174, 289-295 (1979).

  56. P. Pyykkö: On the interpretation of "secondary periodicity" in the periodic system, J. Chem. Res. (S), 380-381 (1979).

  57. J. Jokisaari, K. Räisänen, J. Kuonanoja, P. Pyykkö and L. Lajunen: The rα-structure and anisotropy of the Hg-C indirect coupling constant of methyl mercury nitrate dissolved in nematic and lyotropic liquid crystals, Mol. Phys. 39, 715-723 (1980).

  58. L.L. Lohr, Jr., M. Hotokka and P. Pyykkö: Relativistically parametrized extended Hückel calculations. II. Orbital energies of group-IV tetrahalides and tetramethyls, Proc, 3rd Internat, Conf. of Quantum Chem., Kyoto, Internat. J. Chem. 18, 347-355 (1980).

  59. P. Pyykkö and L.L. Lohr, Jr.: Relativistically parameterized extended Hückel calculations. 3. Structure and bonding for some compounds of uranium and other heavy elements, Inorg. Chem. 20, 1950-1959 (1981).

  60. L.L. Lohr, Jr., M. Hotokka and P. Pyykkö: Relativistically parameterized extended Hückel program REX, Quantum Chem. Program Exchange, Indiana Univ., QCPE 12, 387 (1980), 3483 FORTRAN statements.

  61. J.P. Desclaux, L. Laaksonen and P. Pyykkö: Finite-difference Dirac-Fock calculations of electric dipole polarisabilities for ns1 and ns2 atoms, J. Phys. B: Atom. Molec. Phys. 14, 419-425 (1981).

  62. J.P. Desclaux and P. Pyykkö: Quand la chimie rejoint la relativité (When chemistry and relativity meet, in French), La Recherche 11, 592-594 (1980).

  63. J.G. Snijders and P. Pyykkö: Is the relativistic contraction of bond lengths an orbital contraction effect?, Chem. Phys. Letters 75, 5-8 (1980).

  64. P. Pyykkö and L. Wiesenfeld: Relativistically parameterized extended Hückel calculations. Part 4. Nuclear spin-spin coupling tensors for main group elements, Mol. Phys. 43, 557-580 (1981).

  65. J.P. Desclaux and P. Pyykkö: Comments on some relativistic calculations, Chem. Phys. Letters 76, 406-407 (1980).

  66. P. Pyykkö: Kvantkemi I (Quantum Chemistry I, in Swedish), Department of Physical Chemistry, bo Akademi, Finland, Report B 128 (1980), 156 p.

  67. P. Pyykkö and M. Hotokka: Kvantkemi II (Quantum Chemistry II, in Swedish), Department of Physical Chemistry, bo Akademi, Finland, Report B 134 (1980), 250 p.

  68. P. Pyykkö and J.-P. Desclaux: Aperçu de l'influence des effets relativistes sur les propriétés chimiques des éléments lourds, C.R. Acad. Sc. Paris, II 292, 1513-1515 (1981).

  69. P. Pyykkö: Relativistiska effekter inom strukturkemin (Relativistic effects in structural chemistry, in Swedish), Kemia-Kemi (Helsinki) 8, 498-500 (1981).

  70. P. Pyykkö, J.G. Snijders and E.J. Baerends: On the effect of d orbitals on relativistic bond-length contractions, Chem. Phys. Letters 83, 432-437 (1981).

  71. A.D. Buckingham, P. Pyykkö, J.-B. Robert and L. Wiesenfeld: Symmetry rules for the indirect nuclear spin-spin coupling tensor revisited, Mol. Phys. 46, 177-182 (1982).

  72. P. Pyykkö: Relativistically parameterized extended Hückel calculations. VI. Interpretation of nuclear spin-spin coupling constants in some organolead compounds, J. Organomet. Chem. 232, 21-32 (1982).

  73. P. Pyykkö: Can the ionic dissociation potentials of halogen molecules be interpreted as support for Pitzer's relativistic hybridization rules?, Finnish Chem. Letters, 119-121 (1982).

  74. P. Diehl, J. Jokisaari, J. Amrein, T. Väänänen and P. Pyykkö: Determination of the 13C-13C and 13C-15N coupling constant anisotropies of acetonitrile partially oriented by nematic liquid crystals, J. Magn. Reson. 48, 495-502 (1982).

  75. A. Viste, M. Hotokka, L. Laaksonen and P. Pyykkö: Relativistically parameterized extended Hückel calculations. VII. Nuclear spin-spin coupling tensors and densities of states for cluster models of CdTe, HgTe and PbTe, Chem. Phys. 72, 225-235 (1982).

    M. Hotokka, L. Laaksonen, P. Pyykkö and A. Viste: Relativistic extended Hückel studies of cluster models of solid HgTe, CdTe, and PbTe: Densities of states and nuclear spin-spin coupling, Internat. J. Quantum Chem. 23, 1685 (1983).

  76. R.G. Egdell, M. Hotokka, L. Laaksonen, P. Pyykkö and J.G. Snijders: Photoelectron spectra and their relativistic interpretation for gaseous bismuth trihalides, Chem. Phys. 72, 237-247 (1982).

  77. L. Laaksonen, P. Pyykkö and D. Sundholm: Two-dimensional fully numerical solutions of molecular Schrödinger equations. I. One-electron molecules, Internat. J. Quantum Chem. 23, 309-317 (1983).

  78. L. Laaksonen, P. Pyykkö and D. Sundholm: Two-dimensional fully numerical solutions of molecular Schrödinger equations. II. Solution of the Poisson equation and results for singlet states of H2 and HeH+, Internat. J. Quantum Chem. 23, 319-323 (1983).

  79. A. Viste and P. Pyykkö: Spin-orbit excitation in the system I + I2: Relativistically parameterized extended Hückel calculations, Internat. J. Quantum Chem. 25, 223-231 (1984).

  80. P. Pyykkö: On the relativistic theory of NMR chemical shifts, Chem. Phys. 74, 1-7 (1983).

  81. M. Hotokka, H. Konschin and P. Pyykkö: Superdatorer och teoretisk kemi (Supercomputers and Theoretical chemistry, in Swedish, Kemia-Kemi 9, 576-579 (1982).

  82. P. Pyykkö and H. Toivonen: Tables of representation and rotation matrices for the relativistic irreducible representations of 38 point groups, Acta Acad. Aboensis, Ser. B, 43, No. 2, 50 p. (1983).

  83. P. Pyykkö: Introduction, Proc. Symp. on Rel. Effects in Quantum Chem., bo Akademi 1982, Ed. P. Pyykkö, Internat. J. Quantum Chem. 25, No. 1, 1-2 (1984).

  84. L. Laaksonen, P. Pyykkö and D. Sundholm: Two-dimensional fully numerical solutions of molecular Hartree-Fock equations: LiH and BH, Chem. Phys. Letters 96, 1-3 (1983).

  85. M. Hotokka, T. Kindstedt, P. Pyykkö and B.O. Roos: On bonding in transition-metal helide ions, Mol. Phys. 52, 23- 32 (1984).

  86. L. Laaksonen, D. Sundholm and P. Pyykkö: Two-dimensional fully numerical MC SCF calculations on H2 and LiH: The dipole moment of LiH, Chem. Phys. Letters 105, 573-576 (1984).

  87. P. Pyykkö and L. Laaksonen: Relativistically parameterized extended Hückel calculations. 8. Double-ζ parameters for the actinoids Th, Pa, U, Np, Pu and Am and an application on uranyl, J. Phys. Chem. 88, 4892-4895 (1984).

  88. D. Sundholm, P. Pyykkö, L. Laaksonen and A.J. Sadlej: Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH, Chem. Phys. Letters 112, 1-9 (1984).

  89. L. Laaksonen, D. Sundholm and P. Pyykkö: Two-dimensional, fully numerical molecular calculations. IV. Hartree-Fock-Slater results on second-row diatomic molecules, Internat. J. Quantum Chem. 27, 601-612 (1985).

  90. D.Sundholm, P. Pyykkö and L. Laaksonen: Fully numerical HFS calculations on Cr2: basis-set truncation error on the bond length and interaction of the semicore orbitals, Finnish Chem. Letters, 51-55 (1985).

  91. D. Sundholm, P. Pyykkö and L. Laaksonen: Two-dimensional, fully numerical molecular calculations. VIII. Electric field gradients of diatomic hydrides LiH - ClH at the HFS level, Mol. Phys. 55, 627-635 (1985).

  92. D. Sundholm, P. Pyykkö, L. Laaksonen and A.J. Sadlej: Nuclear quadrupole moment of nitrogen from combined fully numerical and discrete basis-set calculations on NO+ and N2, Chem. Phys. 101, 219-225 (1986).

  93. D. Sundholm, P. Pyykkö and L. Laaksonen: Two-dimensional, fully numerical molecular calculations. 10. Hartree-Fock results for He2, Li2, Be2, HF, OH-, N2, CO, BF, NO+ and CN-, Mol. Phys. 56, 1411-1418 (1985).

  94. S. Larsson and P. Pyykkö: Relativistically parameterized extended Hückel calculations. 9. An iterative version with applications to some xenon, thorium and uranium compounds, Chem. Phys. 101, 355-369 (1986).

  95. N. Rösch and P. Pyykkö: On the relativistic theory of nuclear spin-spin coupling constants: Time-reversal symmetry aspects and applications to some heavy-element fluorides, Mol. Phys. 57, 193-200 (1986).

  96. W.L. Wilson, R.W. Rudolph, L.L. Lohr, R.C. Taylor and P. Pyykkö: Multinuclear NMR characterization of anionic clusters of the main-group elements Ge, Sn, Sb, Tl, Pb and Bi in non-aqueous solution, Inorg. Chem. 25, 1541-1546 (1986).

  97. L. Laaksonen, P. Pyykkö and D. Sundholm: Fully numerical Hartree-Fock methods for molecules, Computer Phys. Reports 4, 313-344 (1986).

  98. D. Sundholm, P. Pyykkö and L. Laaksonen: Two-dimensional, fully numerical solutions of second-order Dirac equations for diatomic molecules. Part 3, Phys. Scripta 36, 400-402 (1987).

  99. P. Pyykkö, D. Sundholm and L. Laaksonen: Two-dimensional, fully numerical molecular calculations. XI. Hartree-Fock results for BeH+, LiHe+, CH+, NeH+, C2, BeO, LiF, NaH, MgH+, HeNe, LiNa and F2, Mol. Phys. 60, 597-604 (1987).

  100. P. Pyykkö: Relativistic theory of atoms and molecules. A bibliography 1916-1985, Lecture Notes in Chemistry, No. 41, 389 p. Springer-Verlag, Berlin-Heidelberg-New York (1986). ISBN 3-0540-17167-3. Electronic version available at No100.pdf

  101. P. Pyykkö: Relativistic extended Hückel program ITEREX-85, Report HUKI 1-86, University of Helsinki (1986), 34 p. and one diskette.

  102. P. Pyykkö, A. Görling and N. Rösch: A transparent interpretation of the relativistic contribution to the NMR 'heavy atom chemical shift' , Mol. Phys. 61, 195-205 (1987).

  103. U. Edlund, T. Lejon, P. Pyykkö, T.K. Venkatachalam and E. Buncel: 7Li, 29Si, 119Sn and 207Pb NMR studies of phenyl substituted group 4 anions. J. Am. Chem. Soc. 109, 5982-5985 (1987).

  104. P. Pyykkö, G.H.F. Diercksen, F. Müller-Plathe and L. Laaksonen: Fully numerical Hartree-Fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH- and P2, Chem. Phys. Letters 134, 575-578 (1987).

  105. P. Pyykkö: Recent developments in the theory of f-element molecules, Proc. 2nd ICLA, Inorg. Chim. Acta 139, 243-245 (1987).

  106. P. Pyykkö: Relativistic effects in structural chemistry, Chem. Rev. 88, 563-594 (1988).

  107. P. Pyykkö, G.H.F. Diercksen, F. Müller-Plathe and L. Laaksonen: Fully numerical Hartree-Fock calculations on NaF, MgO, BeS and ArH+. On the dipole moment of ArH+, Chem. Phys. Letters 141, 535-539 (1987).

  108. G.H.F. Diercksen, A.J. Sadlej, D. Sundholm and P. Pyykkö: Towards an accurate determination of the nuclear quadrupole moment of Li from molecular data: LiF, Chem. Phys. Letters 143, 163-168 (1988).

  109. P. Pyykkö: Semi-empirical relativistic molecular structure calculations, in "Methods in Computational Chemistry", Vol. 2, Ed. S. Wilson, Plenum Press, New York and London (1988) pp. 137-226 and one diskette.

  110. C.M. Marian, U. Wahlgren, O. Gropen and P. Pyykkö: Bonding and electronic structure in diatomic ThO: Quasirelativistic effective core potential calculations, J. Mol. Struct. (Theochem) 169, 339-354 (1988).

  111. J. Jokisaari, P. Lazzeretti and P. Pyykkö: NMR Chemical shifts of CX and XCY molecules (X,Y = O, Se, Te): A comparison of coupled Hartree-Fock, semiempirical REX and experimental results, Chem. Phys. 123, 339-350 (1988).

  112. P. Pyykkö: Fully numerical solution of Hartree-Fock and similar equations for diatomic molecules, in "Recent Progress in Many-Body Theories", Vol. 1, Ed. A.J. Kallio, E. Pajanne and R.F. Bishop, Plenum Press, New York, (1988) pp. 349-355.

  113. P.Pyykkö: Fully numerical calculations for diatomic systems, in Proc. NATO ARW on "Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules", Versailles, April 17-22, 1988, Ed. M. Defranceschi and J. Delhalle, Kluwer, Dordrecht (1989), 161- 175.

  114. P. Pyykkö, L.J. Laakkonen and K. Tatsumi: REX calculations. 12. Iteration parameters for the 5f-element organometallics of Th - Np. The geometries of ThO2 and UO22+ revisited, Inorg. Chem. 28, 1801-1805 (1989).

  115. P. Pyykkö: Ab initio study of bonding trends among the 14-electron diatomic systems: from B24- to F24+, Mol. Phys. 67, 871-878 (1989).

  116. P.Pyykkö: Ab initio study of bonding trends among the 22-electron A=B=A systems: evidence for O=O=O2+, Chem. Phys. Letters 156, 337-340 (1989).

  117. M. Hotokka and P. Pyykkö: An ab initio study of bonding trends in the series BO33-, CO32-, NO3- and O4(D3h), Chem. Phys. Letters 157, 415-418 (1989).

  118. P. Pyykkö and Y.-F. Zhao: Ab initio study of bonding trends. 4. The 22-electron A=B=C series: Possible new anions down to NCB4-, possible new cations up to FNF3+, J. Phys. Chem. 94, 7753-7759 (1990).

  119. P. Pyykkö: Ab initio study of bonding trends among the sulphur-containing 16-valence-electron A=B=C species: SBO-, SBS-, SNO+ and SXNen, Chem. Phys. Letters 162, 349-354 (1989).

  120. P. Pyykkö and Y.-F. Zhao: Ab initio study of bonding trends. 6. The X≡Y and X=Y=Z species containing phosphorus, Mol. Phys. 70, 701-714 (1990).

  121. M. Ekholm, V. Nevalainen and P. Pyykkö: Automatic evaluation of stabilities of bridged and/or fused ring compounds. Zero-bridged rings of size 3-6, Finnish Chem. Letters 16, 107-112 (1989).

  122. L. Laaksonen, D. Sundholm and P. Pyykkö: Fully numerical Hartree-Fock methods for molecules, in "Scientific Computing in Finland", ed. K. Kankaala and R. Nieminen, CSC Res. Report R1/89, Espoo (1989) pp. 183-213.

  123. A. Schmuck, P. Pyykkö and K. Seppelt: Struktur und Farbe von substituiertem Pentaphenylbismut, Angew. Chem. 102, 211-213 (1990); Structure and color of substituted pentaphenylbismuth, Angew. Chem. (Int. Ed.) 29, 213-215 (1990).

  124. P. Pyykkö: Ab initio predictions for new chemical species, Phys. Scripta. T33, 52-53 (1990).

  125. P. Pyykkö: Calculated properties of PS2+ and PS3-, Chem. Comm. 933-935 (1990).

  126. P. Pyykkö and N. Runeberg: Ab initio studies of bonding trends. Part 8. The 26-electron A≡B-C≡Dn and the 30-electron A=B=C=Dn systems, J. Mol. Struct. (Theochem) 234, 269-277 (1991).

  127. P. Pyykkö and N. Runeberg: Ab initio studies of bonding trends. Part 9. The dicyanamide - carbon suboxide - dicyanoether - cyanogen azide isoelectronic series A=B=C=D=E, J. Mol. Struct. (Theochem) 234, 279-290 (1991).

  128. J. Jové, L. He, J. Proust, M. Pagès and P. Pyykkö: Mössbauer spectroscopy as a nuclear probe for solid-state transuranium chemistry, J. Alloys and Compounds 177, 285-310 (1991).

  129. P. Pyykkö and Y.-F. Zhao: The elements of Flatland: Hartree-Fock atomic ground states in two dimensions for Z=1-24, Int. J. Quantum Chem. 40, 527-544 (1991);

    Flatland: The periodic system for D=2, in "Dimensional Scaling in Chemical Physics", Ed. D.R. Herschbach, J. Avery and O. Goscinski, Kluwer, Dordrecht (1992), pp. 131-138.

  130. P. Pyykkö and Y.-F. Zhao: Relativistic pseudopotential calculation of bonding trends in XAunm+ clusters (X = B-N, Al-S; n = 4-6), Chem. Phys. Letters 177, 103-106 (1991).

  131. P. Pyykkö and Y.-F. Zhao: Ab-initio-Rechnungen am Dimer (ClAuPH3)2 mit relativistischem Pseudopotential: Ist die "aurophile Attraktion" ein Korrelationseffekt?, Angew. Chem. 103, 622-623 (1991);

    Ab initio calculations on the (ClAuPH3)2 dimer with relativistic pseudopotential: Is the "aurophilic attraction" a correlation effect?, Angew. Chem. Int. Ed. Engl. 30, 604-605 (1991).

  132. B.D. El-Issa, P. Pyykkö and H.M. Zanati: MS X&alpha studies on the colors of BiPh5, PbCl62- and WS42-: Are relativistic effects on the LUMO important?, Inorg. Chem. 30, 2781-2787 (1991).

  133. P. Pyykkö and J. Jové: Relativistic extended Hückel (REX) interpretation of 237Np nuclear quadrupole coupling and isomer shifts in neptunyl compounds, New J. Chem. 15, 717-720 (1991).

  134. P. Pyykkö and N. Runeberg: Calculated properties of OSCN- and related species, Chem. Comm. 547-548 (1991).

  135. P. Pyykkö and Y.-F. Zhao: The large range of uranyl bond lengths: Ab initio calculations on simple uranium-oxygen clusters, Inorg. Chem. 30, 3787-3788 (1991).

  136. P. Pyykkö, D. Sundholm, L. Laaksonen and J. Olsen: Two fully numerical methods in quantum chemistry, in "The CP 90 Europhysics Conference on Computational Physics", ed. A. Tenner, World Scientific, Singapore (1991), pp. 455-457.

  137. P. Pyykkö: Relativistic effects on periodic trends, in "The Effects of Relativity in Atoms, Molecules and the Solid-State", Ed. S. Wilson, I.P. Grant and B.L. Gyorffy, Plenum, New York and London (1991), pp. 1-13.

  138. P. Pyykkö: Comment on 'Basis set expansion Dirac-Fock SCF calculations and MBPT refinement' by Y. Ishikawa, ibid., pp. 163-164.

  139. P. Pyykkö: The nuclear quadrupole moments of the 20 first elements: High-precision calculations on atoms and small molecules, Z. Naturforsch. 47a, 189-196 (1992).

  140. P. Schwerdtfeger, L.J. Laakkonen and P. Pyykkö: Trends in inversion barriers. I. Group-15 hydrides, J. Chem. Phys. 96, 6807-6819 (1992).

  141. J. Li and P. Pyykkö: Relativistic pseudo-potential analysis of the weak Au(I)...Au(I) attraction, Chem. Phys. Letters 197, 586-590 (1992).

  142. J. Li and P. Pyykkö: Structure of E(AuPH3)4+, E=N, P, As: Td or C4v ?, Inorg. Chem. 32, 2630-2634 (1993).

  143. P.Pyykkö, J. Li, T. Bastug, B. Fricke and D. Kolb: Valence photoelectron spectrum of OsO4: evidence for 5p semicore effects?, Inorg. Chem. 32, 1525-1526 (1993).

  144. P. Schwerdtfeger, J. Li and P. Pyykkö: The polarisability of Hg and the ground-state interaction potential of Hg2, Theor. Chim. Acta 87, 313-320 (1994).

  145. P. Pyykkö, J. Li and N. Runeberg: Predicted ligand dependence of the Au(I)...Au(I) attraction in (XAuPH3)2, Chem. Phys. Letters 218, 133-138 (1994).

  146. P. Pyykkö, J. Li and N. Runeberg: Quasirelativistic pseudopotential study of species isoelectronic to uranyl and the equatorial coordination of uranyl, J. Phys. Chem. 98, 4809-4813 (1994).

  147. P. Pyykkö: 1992 quadrupole moments, The NQR Newsletter 1 (2), 18-19 (1993).

    P. Pyykkö: The 1992 nuclear quadrupole moments, TAMU NMR Newsletter, No. 413, 35-36 (1993).

    [P. Pyykkö]: Table of nuclear quadrupole moments, Handbook of Chemistry and Physics, ed. D.R. Lide, 74th Ed, 1993-1994, CRC Press, Boca Raton, FL (1993), pp. 9 - 156-158.

    [P. Pyykkö]: Table of nuclear quadrupole moments, Quantities, Units and Symbols in Physical Chemistry, ed. I.M. Mills, 2nd Ed., Blackwells, Oxford (1993), pp. 98-104.

    P. Pyykkö and J. Li: 1992 nuclear quadrupole moments, Report HUKI 1-92, Helsinki (1992), 4 p.

  148. P. Pyykkö and N. Runeberg: Calculated properties of the 'empty' [AuPH3]42+ and related systems. Rôle of covalent and correlation contributions, Chem. Comm. 1812-1813 (1993).

  149. P. Pyykkö and A.J. Sadlej: Determination of the 23Na nuclear quadrupole moment from molecular data for NaF and NaCl, Chem. Phys. Letters 227, 221-228 (1994).

  150. P. Pyykkö, Relativistic Theory of Atoms and Molecules, II. A Bibliography 1986-1992, Lecture Notes in Chemistry, No. 60, 479 p. Springer-Verlag, Berlin-Heidelberg-New York (1993). ISBN 3-540-57219-8. Electronic version available at No150.pdf

  151. K. Klinkhammer and P. Pyykkö: Ab initio interpretation of the closed-shell, intermolecular E...E attraction in pnictogen (H2E-EH2)2 and chalcogen (HE-EH)2 model dimers, Inorg. Chem. 34, 4134-4138 (1995).

  152. P. Pyykkö: Predicted chemical bonds between rare gases and Au+, J. Am. Chem. Soc. 117, 2067-2070 (1995).

  153. T.M. Greene, W. Brown, L. Andrews, A.J. Downs, G.V. Chertihin, N. Runeberg and P. Pyykkö: Matrix infrared spectroscopic and ab initio studies of ZnH2, CdH2 and related metal hydride species, J. Phys. Chem. 99, 7925-7934 (1995).

  154. M. Dolg, P. Pyykkö and N. Runeberg: Calculated structure and optical properties of Tl2[Pt(CN)4], Inorg. Chem. 34, 7450-7451 (1996).

  155. P. Pyykkö, K. Angermaier, B. Assmann and H. Schmidbaur: Calculated structures of SAu3+ and S(AuPH3)3+, Chem. Comm. 1889-1890 (1995).

  156. P. Pyykkö: Database RTAM, available at: www.csc.fi/lul/rtam/.
    (Version 0.1, July 25, 1995),
    (Version 3.0., August 28, 1996, 8286 references),
    (Version 4.0., September 25, 1997, 8804 references),
    (Version 5.0., October 1, 1998, 9438 references). For later versions, see No. [208] below.

  157. N. Runeberg, M. Seth and P. Pyykkö: Calculated properties of XeH2, Chem. Phys. Letters 246, 239-244 (1995).

  158. E. Eliav, U. Kaldor, Y. Ishikawa, M. Seth and P. Pyykkö: Calculated energy levels of thallium and eka-thallium (element 113), Phys. Rev. A 53, 3926-3933 (1996).

  159. E. Eliav, U. Kaldor, Y. Ishikawa and P. Pyykkö: Element 118: The first rare gas with an electron affinity, Phys. Rev. Lett. 77, 5350-5352 (1996).

  160. P. Pyykkö: Strong closed-shell interactions in inorganic chemistry, Chem. Rev. 97, 597-636 (1997).

  161. N. Runeberg and P. Pyykkö: Relativistic pseudopotential calculations on Xe2, RnXe and Rn2: The van der Waals properties of radon, Int. J. Quantum Chem. 66, 131-140 (1998).

  162. M. Tokman, D. Sundholm, P. Pyykkö and J. Olsen: The nuclear quadrupole moment of 14N obtained from finite-element MCHF calculations on N2+ (2p; 2P3/2) and N+ (2p2; 3P2 and 2p2; 1D2), Chem. Phys. Letters 265, 60-64 (1997).

  163. P. Pyykkö and M. Seth: Relativistic effects in nuclear quadrupole coupling, Theor. Chem. Accounts 96, 92-104 (1997).

  164. L. Labzowsky, I. Goidenko, M. Gorshtein, G. Soff and P. Pyykkö: Hyperfine structure of the 2p3/2 state of highly charged 83209Bi ions, J. Phys. B 30, 1427-1435 (1997).

  165. P. Pyykkö, W. Schneider, A. Bauer, A. Bayler and H. Schmidbaur: An ab initio study of the aggregation of LAuX molecules and [LAuL]+[XAuX]- ions, Chem. Comm. 1111-1112 (1997).

  166. P. Pyykkö, N. Runeberg and F. Mendizabal: Theory of the d10-d10 closed-shell attraction. I. Dimers near equilibrium, Chem. Eur. J. 3, 1451-1457 (1997).

  167. P. Pyykkö and F. Mendizabal: Theory of the d10-d10 closed-shell attraction. II. Long-distance behaviour and non-additive effects in dimers and trimers of type (X-Au-L)n (X=Cl, I, H; L=-PH3, PMe3, -NCH), Chem. Eur. J. 3, 1458-1465 (1997).

  168. A. Halkier, O. Christiansen, D. Sundholm and P. Pyykkö: An improved value for the nuclear quadrupole moment of the 197 keV I = 5/2 excited state of 19F, Chem. Phys. Letters 271, 273-279 (1997).

  169. P. Pyykkö and T. Tamm: Calculated structures of MO22+, MN2, and MP2 (M=Mo, W), J. Phys. Chem. A 101, 8107-8114 (1997).

  170. M. Barysz and P. Pyykkö, Strong chemical bonds to gold. High-level correlated relativistic results for diatomic AuBe+, AuC+, AuMg+, and AuSi+, Chem. Phys. Letters 285, 398-403 (1998).

  171. L. Labzowsky, A. Nefiodov, G. Plunien, G. Soff and P. Pyykkö: Vacuum-polarization corrections to the hyperfine splittings of highly charged 83209Bi ions, Phys Rev. A 56, 4508-4516 (1997).

  172. E. Eliav, Y. Ishikawa, P. Pyykkö and U. Kaldor: Electron affinities of boron, aluminum, gallium, indium, and thallium, Phys. Rev. A 56, 4532-4536 (1997).

  173. M. Kaupp, O.L. Malkina, V.G. Malkin and P. Pyykkö: How do spin-orbit induced heavy-atom effects on NMR chemical shifts function? Validation of a simple analogy to spin-spin coupling by DFT calculations on some iodo compounds, Chem. Eur. J. 4, 118-126 (1998).

  174. D. Schröder, H. Schwarz, J. Hrušák and P. Pyykkö: Cationic gold(I) complexes of xenon and of ligands containing the donor atoms oxygen, nitrogen, phosphorus, and sulfur, Inorg. Chem. 37, 624-632 (1998).

  175. P. Pyykkö and F. Mendizabal: Theory of d10-d10 closed-shell attraction. III. Rings, Inorg. Chem. 37, 3018-3025 (1998).

  176. P. Pyykkö and T. Tamm: Can triple bonds exist between gold and main-group elements?, Theor. Chem. Accounts 99, 113-115 (1998).

  177. P. Pyykkö, M. Tokman and L.N. Labzowsky: Estimated valence-level Lamb shifts for Group 1 and Group 11 metal atoms, Phys. Rev. A 57, R689-R692 (1998).

  178. H. Schmidbaur, M. Schmidt, A. Schier, J. Riede, T. Tamm and P. Pyykkö: Identification and structural characterization of the predominant species present in alkaline hydroxyberyllate solutions, J. Am. Chem. Soc. 120, 2967-2968 (1998).

  179. J.V. Burda, N. Runeberg and P. Pyykkö: Chemical bonds between noble metals and noble gases. Ab initio study of the neutral diatomics NiXe, PdXe, and PtXe, Chem. Phys. Letters 288, 635-641 (1998).

  180. K. Doll, P. Pyykkö and H. Stoll, Closed-shell interaction in silver and gold chlorides, J. Chem. Phys. 109, 2339-2345 (1998).

  181. P. Pyykkö and T. Tamm: Theory of the d10 - d10 closed-shell attraction. 4. X(AuL)nm+ centered systems, Organometallics 17, 4842-4852 (1998).

  182. M. Tokman, D. Sundholm and P. Pyykkö: Nuclear quadrupole moments of gallium isotopes obtained from finite-element MCHF calculations on the 4p 2P3/2 state of Ga, Chem. Phys. Letters 291, 414-418 (1998).

  183. T. Tamm and P. Pyykkö: Structure and stability of gold-substituted diborane, boranes and borohydride ions, Theor. Chem. Accounts, 'Online first', 4 October, 1999, DOI 10.1007/S002149900063; printed version 103, 399-408 (2000).

  184. L. Labzowsky, I. Goidenko, M. Tokman and P. Pyykkö: Calculated self-energy contributions for an ns valence electron using the multiple-commutator method, Phys. Rev. A 59, 2707-2711 (1999).

  185. V. Kellö, A.J. Sadlej, P. Pyykkö, D. Sundholm and M. Tokman: Electric quadrupole moment of the 27Al nucleus: Converging results from the AlF and AlCl molecules and the Al atom, Chem. Phys. Letters 304, 414-422 (1999).

  186. P. Pyykkö: Predictions for possible new, doubly and triply bridged oxides and peroxides of C, N, P, and S, Chem. Comm. 495-496 (1999).

  187. P. Pyykkö: Theory of intermolecular interactions, in D. Braga et al. (Eds.) Crystal Engineering: From Molecules and Crystals to Materials, Kluwer, Dordrecht (1999), pp. 79-88.

  188. L. Labzowsky, I. Goidenko and P. Pyykkö: Estimates of the bound-state QED contributions to the g-factor of valence ns electrons in alkali metal atoms, Phys. Letters A 258, 31-37 (1999).

  189. P. Pyykkö, M. Straka and T. Tamm: Calculations on indium and thallium cyclopentadienyls. Metal-metal interactions and possible new species, PCCP (Physical Chemistry and Chemical Physics) 1, 3441-3444 (1999).

  190. D. Sundholm, M. Tokman, P. Pyykkö, E. Eliav and U. Kaldor: Ab initio calculations of the ground state electron affinities of gallium and indium, J. Phys. B 32, 5853-5859 (1999).

  191. M. Preisenberger, P. Pyykkö, A. Schier and H. Schmidbaur: Isomerism of aurated phosphine sulfides, thiophosphinates, thiophosphonates, and thiophosphates: Structural and quantum chemical studies, Inorg. Chem. 38, 5870-5875 (1999).

  192. P. Pyykkö: Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin-spin coupling [Phys. Rev. 77, 567 (1950) to Phys. Rev. 91, 303 (1953)], Theor. Chem. Accounts, 'Online first', June 7, 1999, DOI 10.1007/s002149900009; regular article 103, 214-216 (2000).

  193. P. Pyykkö and H. Stoll: Relativistic pseudopotential calculations, 1993 - June 1999, R.S.C. Specialist Periodical Reports, Chemical Modelling, Applications and Theory, Vol. 1, 239-305 (2000).

  194. V. Kellö, P. Pyykkö, A.J. Sadlej, P. Schwerdtfeger and J. Thyssen: The nuclear quadrupole moment of 91Zr from molecular data for ZrO and ZrS, Chem. Phys. Lett. 318, 222-231 (2000).

  195. P. Pyykkö and T. Tamm: Calculations for XeOn (n=2-4): Could the xenon dioxide molecule exist?, J. Phys. Chem. 104, 3826-3828 (2000).

  196. P. Pyykkö: Ab initio study of bonding trends among cyanamidophosphates, [POn(NCN)4-n]3-, and related systems, Chem. Eur. J. 6, 2145-2151 (2000).

  197. E. J. Fernández, M. C. Gimeno, A. Laguna, J. M. Lpez-de-Luzuriaga, M. Monge, P. Pyykkö and D. Sundholm: Luminescent detection of an oligomerization process in solution through gold-gold interactions. DFT calculations on [Au2Ag2R4L2]n moieties, J. Am. Chem. Soc. 122, 7287-7293 (2000).

  198. O. Crespo, A. Laguna, E. J. Fernández, J. M. Lpez-de-Luzuriaga, P. G. Jones, M. Teichert, M. Monge, P. Pyykkö, N. Runeberg, M. Schütz and H.-J. Werner: Experimental and theoretical studies of the d8 - d10 interaction between Pd(II) and Au(I): Bis(chloro[(phenylthiomethyl)diphenylphosphine] gold(I))-- dichloropalladium(II) and related systems, Inorg. Chem. 39, 4786-4792 (2000).

  199. P. Pyykkö and M. Straka: Ab initio studies of the dimers (HgH2)2 and (HgMe2)2. Metallophilic attraction and the van der Waals radii of mercury, PCCP 2, 2489-2493 (2000).

  200. P. Pyykkö: Relativistic Theory of Atoms and Molecules. III. A Bibliography 1993-1999, Lecture Notes in Chemistry, Vol. 76, ISBN 3-540-41398-7, Springer-Verlag, Berlin (2000). Electronic version available at No200.pdf

  201. M. Barysz and P. Pyykkö: Au22+ has bound excited states, Chem. Phys. Lett. 325, 225-231 (2000).

  202. V. Kellö, A. J. Sadlej and P. Pyykkö: The nuclear quadrupole moment of 45Sc, Chem. Phys. Lett. 329, 112-118 (2000).

  203. P. Pyykkö, N. Runeberg, M. Straka and K. G. Dyall: Could uranium(XII)hexoxide, UO6 (Oh) exist?, Chem. Phys. Lett. 328, 415-419 (2000).

    l

  204. P. Pyykkö, K. G. Dyall, A. G. Császár, G. Tarczay, O. L. Polyansky and J. Tennyson: Estimation of Lamb shift effects for molecules: Application to the rotation-vibration spectra of water, Phys. Rev. A 63, 024502, 1-4 (2001).

  205. P. Pyykkö: Noblesse oblige ['Perspectives' article on a paper by S. Seidel and K. Seppelt, pp. 117-118], Science 290, 64-65 (2000).

  206. R. J. F. Berger, M. Hartmann, P. Pyykkö, D. Sundholm and H. Schmidbaur: The quest for beryllium peroxides, Inorg. Chem. 40, 2270-2274 (2001).

  207. J. Vaara and P. Pyykkö: Magnetic-field-induced quadrupole splitting in gaseous and liquid 131Xe NMR: Quadratic and quartic field dependence. Phys. Rev. Lett. 86, 3268-3271 (2001).

  208. P. Pyykkö: Database RTAM, available at rtam.csc.fi/.
    Version 6.0., November 21, 2000, 10703 references.
    Version 7.0., November 19, 2001, 11124 references.
    Version 8.0., October 10, 2002, 11486 references.
    Version 9.0., September 2, 2003, 11844 references.
    Version 10.0., August 19, 2004, 12268 references.
    Version 11.0., August 8, 2005, 12700 references.
    Version 12.0., September 28, 2006, 13292 references.
    Version 13.0., October 5, 2007, 13718 references.
    Version 14.1., January 27, 2009, 14149 references.
    Version 15., September 15, 2009, 14360 references.
    Version 16., November 23, 2011, 15060 references.

  209. P. Pyykkö: A note on nodal structures, partial screening, and periodic trends among alkali metals and alkaline earths, Int. J. Quantum Chem. (Electronically published 9 August, 2001; DOI 10.1002/qua.1096). Paper version 85, 18-21 (2001).

  210. M. Straka, K. G. Dyall and P. Pyykkö: Ab initio study of bonding trends for f0 actinide oxyfluoride species, Theor. Chem. Acc. (Electronically published 11 October, 2001: DOI 10.1007/s002140100297). Paper version 106, 393-403 (2001) .

  211. K. G. Dyall, C. W. Bauschlicher, Jr., D. W. Schwenke and P. Pyykkö: Is the Lamb shift chemically significant?, Chem. Phys. Lett. 348, 497-500 (2001).

  212. P. Pyykkö: Spectroscopic nuclear quadrupole moments, Mol. Phys. 99, 1617-1629 (2001).
    These data are used in following secondary compilations:
    • R. K. Harris et al., NMR Nomenclature. Nuclear spin properties and conventions for chemical shifts (IUPAC Recommendations 2001), Pure Appl. Chem. 73(11), 1795-1818 (2001).
    • R. K. Harris et al., Magn. Res. in Chem. 40 (7), 489-505 (2002),
    • R. K. Harris and E. D. Becker, J. Magn. Res. 156, 323-326 (2002),
    • D. R. Lide (ed.), CRC Handbook of Chemistry and Physics, 83rd Edition 2002-2003, Chapter 9, Nuclear Spins, Moments, and Other Data Related to NMR Spectroscopy, pp. 93-95 (2002).

  213. V. Kellö, P. Pyykkö and A. J. Sadlej: Nuclear quadrupole moments of Kr and Xe from molecular data, Chem. Phys. Lett. 346, 155-159 (2001).

  214. L. Gagliardi and P. Pyykkö: Scandium cycloheptanitride, ScN7: A predicted high-energy molecule containing an [η7-N7]3- ligand, J. Am. Chem. Soc. 123, 9700-9701 (2001).

  215. J. Bieron, P. Pyykkö, D. Sundholm, V. Kellö and A. J. Sadlej: Nuclear quadrupole moments of bromine and iodine from combined atomic and molecular data, Phys. Rev. A 64, 052507, 1-12 (2001).

  216. J. Bieron and P. Pyykkö: Nuclear quadrupole moments of bismuth, Phys. Rev. Lett. 87, 133003, 1-4 (2001).

  217. T. Tamm and P. Pyykkö: Possible high-pressure structures of sulfur trioxide, Chem. Comm. 336-337 (2002).

  218. E. J. Fernández, A. Laguna, J. M. López-de-Luzuriaga, M. Monge, P. Pyykkö and N. Runeberg: A study of the interactions in an extended unsupported gold-silver chain, Eur. J. Inorg. Chem. 2002, 750-753 (2002).

  219. L. Gagliardi and P. Pyykkö: η5-N5--metal-η7-N73-: a new class of compounds, J. Phys. Chem. A 106, 4690-4694 (2002).

  220. P. Pyykkö: Relativity, gold, closed-shell interactions and CsAu.NH3, Angew. Chem. Int. Ed. Engl. 41, 3573-3578 (2002).
    Relativität, Gold, Wechselwirkungen zwischen gefüllten Schalen und CsAu.NH3, Angew. Chem. 114, 3723-3728 (2002).

  221. P. Pyykkö and N. Runeberg: Icosahedral WAu12: A predicted closed-shell species, stabilized by aurophilic attraction and relativity and in accord with the 18-electron rule, Angew. Chem. Int. Ed. Engl. 41, 2174-2176 (2002);
    Angew. Chem. 114, 2278-2280 (2002).

  222. P. Pyykkö, M. Straka and M. Patzschke: HgH4 and HgH6 : further candidates for high-valent mercury compounds, Chem. Comm. 1728-1729 (2002).

  223. L. Gagliardi and P. Pyykkö: Cesium and barium as honorary d elements: CsN7Ba as an example, Theor. Chem. Acc., electronic version DOI 10.1007/s00214-003-0485-8 (6 October, 2003), paper version 110, 205-210 (2003).

  224. M. Straka, M. Patzschke and P. Pyykkö: Why are uranium cyanides rare while U-F and U-O bonds are common and short? Theor. Chem. Acc., electronic version DOI 10.1007/s00214-003-0441-7 (20 May, 2003), paper version 109, 332-340 (2003).

  225. I. Goidenko, L. Labzowsky, E. Eliav, U. Kaldor and P. Pyykkö: QED correction to the binding energy of the eka-radon (Z = 118) negative ion, Phys. Rev. A 67, 020102, 1-3 (2003).

  226. J. Vaara and P. Pyykkö: Relativistic, basis-set-limit nuclear magnetic shielding constants of the rare gases He--Rn: A way to absolute nuclear magnetic resonance shielding scales, J. Chem. Phys. 118, 2973-2976 (2003).

  227. M. Barysz and P. Pyykkö: Strong chemical bonds in heavy diatomics: PtSi, PtTh and AuTh+, Chem. Phys. Lett. 368, 538-541 (2003).

  228. P. Pyykkö and M. Patzschke: On the nature of the short Pt-Tl bonds in model compounds [H5Pt-TlHn]{n-}, Faraday Discussions 124, 41-51 (2003).

  229. F. Mendizabal, P. Pyykkö and N. Runeberg: Aurophilic attraction: The additivity and the combination with hydrogen bonds, Chem. Phys. Lett. 370, 733-740 (2003).

  230. P. Pyykkö and L.-B. Zhao: Search for effective local model potentials for simulation of QED effects in relativistic calculations, J. Phys. B 36, 1469-1478 (2003).

  231. L. Gagliardi and P. Pyykkö: Predicted Group 4 tetra-azides M(N3)4 (M = Ti-Hf, Th): The first examples of linear M-NNN coordination, Inorg. Chem. 42, 3074-3078 (2003).

  232. K. V. Koshelev, L. N. Labzowsky, G. Plunien, G. Soff and P. Pyykkö: Hyperfine structure of the 2p3/2 state of Li-like, B-like, and N-like 20983Bi ions, Phys. Rev. A 68, 052504, 1-7 (2003).

  233. P. Pyykkö: Theory of NMR parameters. From Ramsey to relativity, 1953 to 1983, in M. Kaupp, M. Bhl, V. G. Malkin (eds.), Calculation of NMR and EPR Parameters. Theory and Applications, Wiley-VCH, Weinheim (2004), pp. 7-19.

  234. M. Straka and P. Pyykkö: One metal and forty nitrogens. Ab initio predictions for possible new high-energy pentazolides, Inorg. Chem. 42, 8241-8249 (2003).

  235. J. Autschbach, B. A. Hess, M. P. Johansson, J. Neugebauer, M. Patzschke, P. Pyykkö, M. Reiher and D. Sundholm: Properties of WAu12, Phys. Chem. Chem. Phys. (Electronic version DOI: 10.1039/b310395a, 5 November 2003). Paper version 6, 11-22 (2004).

  236. P. Pyykkö: Theoretical chemistry of gold, Angew. Chem. Int. Ed. 43, 4412-4456 (2004).
    Theoretische Chemie des Goldes, Angew. Chem. 116, 4512-4557 (2004).

  237. P. Pyykkö, M. Patzschke and J. Suurpere: Calculated structures of [Au=C=Au]2+ and related systems, Chem. Phys. Lett. 381, 45-52 (2003).

  238. F. Mendizabal and P. Pyykkö: Aurophilic attraction in binuclear complexes with Au(I) and Au(III). A theoretical study, Phys. Chem. Chem. Phys. 6, 900-905 (2004).

  239. L. Gagliardi and P. Pyykkö: Theoretical search for very short metal-actinide bonds: NUIr and isoelectronic systems, Angew. Chem. 116, 1599-1602 (2004);
    Angew. Chem. Int. Ed. 43, 1573-1576 (2004).

  240. M. P. Johansson and P. Pyykkö: The importance of being tetrahedral: the cadmium pyramids CdN; N = 4, 10, 20, 35 and 56, Phys. Chem. Chem. Phys. (Electronic version DOI: 10.1039/b406562, 10 May 2004). Paper version 6, 2907-2909 (2004).

  241. L. Gagliardi and P. Pyykkö: Study of the MAu6 (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold, Phys. Chem. Chem. Phys. (Electronically published as DOI: 10.1039/b404255g, 22 April, 2004). Paper version 6, 2904-2906 (2004).

  242. T. G. Wright, E. P. F. Lee, M. Hotokka and P. Pyykkö: Al3+-He: stability and spectroscopy, Chem. Phys. Lett. 392, 281-283 (2004).

  243. M. Patzschke and P. Pyykkö: Darmstadtium carbonyl and carbide resemble platinum carbonyl and carbide, Chem. Comm. (Electronic version DOI: 10.1039/b405038j, 27 July, 2004). Paper version 1982-1983 (2004).

  244. P. Manninen, J. Vaara and P. Pyykkö: Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules, Phys. Rev. A 70, 043401, 1-9 (2004).

  245. L. Gagliardi and P. Pyykkö: How many hydrogen atoms can be bound to a metal? Predicted MH12 species, J. Am. Chem. Soc. 126, 15014-15015 (2004).

  246. J. Bieron, P. Pyykkö and P. Jönsson: Nuclear quadrupole moment of 201Hg, Phys. Rev. A 71, 012502, 1-5 (2005).

  247. J. Bieron and P. Pyykkö: Degree of accuracy in determining the nuclear electric quadrupole moment of radium, Phys. Rev. A 71, 032502, 1-6 (2005).

  248. S. Riedel, P. Pyykkö, R. A. Mata and H.-J. Werner: Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T), Chem. Phys. Lett. 405, 148-152 (2005).

  249. P. Pyykkö, S. Riedel and M. Patzschke: Triple-bond covalent radii, Chem. Eur. J. 11, 3511-3520 (2005).

  250. P. Pyykkö: Theoretical chemistry of gold. II., Inorg. Chim. Acta 358, 4113-4130 (2005).

  251. K. Manninen, P. Pyykkö and H. Häkkinen: A small spherical liquid: A DFT molecular dynamics study of WAu12, Phys. Chem. Chem. Phys. 7, 2208-2211 (2005).

  252. L. Gagliardi, P. Pyykkö and B. O. Roos: A very short uranium-uranium bond: The predicted metastable U22+, Phys. Chem. Chem. Phys. 7, 2415-2417 (2005).

  253. M. Straka and P. Pyykkö: Linear HThThH: A candidate for a Th-Th triple bond, J. Am. Chem. Soc. 127, 13090-13091 (2005).

  254. P. Pyykkö: Understanding the 18-electron principle, J. Organomet. Chem. (Electronically published on 15 March, 2006). Paper version 691, 4336-4340 (2006).

  255. A. Rehaman, L. Gagliardi and P. Pyykkö: Pocket and antipocket conformations for the CH4@C84 endohedral fullerene, Int. J. Quantum Chem. (Electronically published 27 October, 2006). Paper version 107, 1162-1169 (2007).

  256. P. Pyykkö: Hurricanes as heat engines: Two undergraduate problems, J. Chem. Ed. 84, 447-448 (2007).

  257. P. Pyykkö and N. Runeberg: Comparative theoretical study of N-heterocyclic carbenes and other ligands bound to Au(I), Chem. Asian J. 1, 623-628 (2006).

  258. C. Clavaguéra, J.-P. Dognon and P. Pyykkö: Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization, Chem. Phys. Lett. 429, 8-12 (2006).

  259. M. O. Hakala and P. Pyykkö: Gold as intermolecular glue: a predicted triaurotriazine, C3Au3N3, isomer of gold cyanide, Chem. Comm. (Electronically published 1 June, 2006. DOI 10.1039/b605757h). Paper version: 2890-2892 (2006).

  260. P. Hrobárik, M. Straka and P. Pyykkö: Computational study of bonding trends in the metalloactinyl series EThM and MThM' (E = N-, O, F+; M, M' = Ir-, Pt, Au+), Chem. Phys. Lett. (Electronically published 19 September, 2006). Paper version: 431, 6-12 (2006).

  261. J.-P. Dognon, C. Clavaguéra and P. Pyykkö: Towards a 32-electron principle: Pu@Pb12 and related systems, Angew. Chem. Int. Ed. (Electronically published 16 January, 2007). Paper version: 46, 1427-1430 (2007).

  262. P. Zaleski-Ejgierd, M. Hakala and P. Pyykkö: Comparison of chain versus sheet crystal structures for cyanides MCN (M = Cu-Au) and dicarbides MC2 (M = Be-Ba; Zn-Hg), Phys. Rev. B 76, 094104 (2007). [Preprint: ArXiv:cond-mat/0701633 (26 Jan 2007).]

  263. M. T. Räisänen, N. Runeberg, M. Klinga, M. Nieger, M. Bolte, P. Pyykkö, M. Leskelä and T. Repo: Coordination of pyridinethiols in gold(I) complexes, Inorg. Chem. 46, 9954-9960 (2007).

  264. P. Pyykkö, M. Hakala and P. Zaleski-Ejgierd: Gold as intermolecular glue: nanostrips based on quinoline-type monomers, Phys. Chem. Chem. Phys. (Electronically published 17 April 2007). Paper version 9, 3025-3030 (2007).

  265. P. Pyykkö, C. Wang, M. Straka and J. Vaara: A London-type formula for the dispersion interactions of endohedral A@B systems, Phys. Chem. Chem. Phys. (Electronically published 22 May 2007). Paper version 9, 2954-2958 (2007).

  266. P. Pyykkö: Structural properties: Magic nanoclusters of gold, Nature Nanotechnology 2, 273-274 (2007).

  267. P. Pyykkö and P. Zaleski-Ejgierd: From nanostrips to nanorings: the elastic properties of gold-glued polyauronaphthyridines and polyacenes, Phys. Chem. Chem. Phys. (Electronically published 23 October 2007). Paper version 10, 114-120 (2008).

  268. A. J. Karttunen, M. Linnolahti, T. A. Pakkanen and P. Pyykkö: Icosahedral Au72: a predicted chiral and spherically aromatic golden fullerene, Chem. Comm. (Electronically published 15 November 2007). Paper version 465-467 (2008).

  269. P. Pyykkö and P. Zaleski-Ejgierd: Basis-set limit of the aurophilic attraction. The examples of [ClAuPH3]2 and [P(AuPH3)4]+, J. Chem. Phys. 128, 124309 (2008). 6 p.

  270. P. Pyykkö and F. Elmi: Deuteron quadrupole coupling in benzene: Librational corrections using a temperature-dependent Einstein model, and summary. The symmetries of electric field gradients and conditions for η=1, Phys. Chem. Chem. Phys. (Electronically published 8 May 2008). Paper version 10, 3867-3871 (2008).

  271. S. Riedel, M. Kaupp and P. Pyykkö: Quantum chemical study of trivalent Group 12 fluorides, Inorg. Chem. 47, 3379-3383 (2008).

  272. P. Pyykkö: Theoretical chemistry of gold. III, Chem. Soc. Rev. (Electronically published 3 July, 2008, DOI 10.1039/b708613j). Paper version 37, 1967-1997 (2008).

  273. S. Riedel, M. Straka and P. Pyykkö: Theoretical mapping of new L-(N+)-L family of species with donor-acceptor bonding between N+ and ligand L, J. Mol. Struct. (Theochem) 860, 128-136 (2008).

  274. J. Bieron, C. Froese Fischer, P. Jönsson and P. Pyykkö: Comment on the magnetic dipole hyperfine interaction in the gold atom ground state, J. Phys. B. 41, 115002 (2008). (7 pp.)

  275. P. Pyykkö: Year-2008 nuclear quadrupole moments, Mol. Phys. 106, 1965-1974 (2008).

  276. V. Sumerin, F. Schulz, M. Atsumi, C. Wang, M. Nieger, M.Leskelä, T. Repo, P. Pyykkö and B. Rieger: Molecular tweezers for hydrogen: Synthesis, characterization and reactivity, J. Am. Chem. Soc. (Electronically published 1 October, 2008, DOI 10.1021/ja806627s), Paper version 130, 14117-14119 (2008).

  277. P. Zaleski-Ejgierd, M. Patzschke and P. Pyykkö: Structure and bonding of the MCN molecules, M=Cu, Ag, Au, Rg, J. Chem. Phys. 128, 224303 (2008). (5 pp.)

  278. L. G. M. de Macedo and P. Pyykkö: Bonding trends in M=CH2 systems: Simple orbital interpretation and evidence for double bonds, Chem. Phys. Lett. 462, 138-143 (2008).

  279. P. Pyykkö and M. Atsumi: Molecular single-bond covalent radii for elements 1 - 118, Chem. Eur. J. (Electronically published 4 December, 2008) Paper version 15, 186-197 (2009).

  280. J.-P. Dognon, C. Clavaguéra and P. Pyykkö: A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+), J. Am. Chem. Soc. (Electronically published 4 December, 2008) Paper version 131, 238-243 (2009).

  281. J. Muñiz, L. E. Sansores, P. Pyykkö, A. Martínez and R. Salcedo: Theoretical study on the series of [Au3Cl3M2] complexes, with M = Li, Na, K, Rb, Cs, J. Mol. Mod. 15, 1165-1173 (2009).

  282. P. Zaleski-Ejgierd and P. Pyykkö: Bonding analysis for sterically uncongested, simple aurocarbons CnAum, Can. J. Chem. 87, 798-801 (2009). Preprint here.

  283. P. Zaleski-Ejgierd and P. Pyykkö: AunHgm clusters: Mercury aurides, gold amalgams, or van der Waals aggregates ?, J. Phys. Chem. A 113, 12380-12385 (2009).

  284. J. Bieron, C. Froese Fischer, P. Indelicato, P. Jönsson and P. Pyykkö: Complete-active-space multiconfiguration Dirac-Hartree-Fock calculations of hyperfine-structure constants of the gold atom, Phys. Rev. A 79, 052502 (2009). ArXiv preprint here. .

  285. A. V. Krasheninnikov, P. O. Lehtinen, A. S. Foster, P. Pyykkö and R. M. Nieminen: Embedding transition-metal atoms in graphene: Structure, bonding, and magnetism, Phys. Rev. Lett. 102, 126807 (2009).

  286. D. Fernández-Torre, O. Kupiainen, P. Pyykkö and L. Halonen: Long-range interactions between polar molecules and metallic surfaces: A comparison of classical and density functional theory based models, Chem. Phys. Lett. 471, 239-243 (2009).

  287. V. Sumerin, F. Schulz, M. Nieger, M. Atsumi, C. Wang, M. Leskelä, P. Pyykkö, T. Repo and B. Rieger: Experimental and theoretical treatment of hydrogen splitting and storage in boron-nitrogen systems, J. Organomet. Chem. 694, 2654-2660 (2009).

  288. P. Pyykkö and M. Atsumi,: Molecular double-bond covalent radii for elements Li-E112, Chem. Eur. J. 15, 12770-12779 (2009). (Electronically published 23 October 2009, DOI 10.1002/chem.200901472).

  289. B. O. Roos and P. Pyykkö: Bonding trends in molecular compounds of lanthanides: The double-bonded carbene cations LnCH2+, Ln = Sc, Y, La-Lu, Chem. Eur. J. 16, 270-275 (2010). (Electronically published 24 November 2009, DOI 10.1002/chem.200902310).

  290. P. Pyykkö and C. Wang: Theoretical study of H2 splitting and storage by boron-nitrogen-based systems: a bimolecular case and some qualitative aspects, Phys. Chem. Chem. Phys. 12, 149-155 (2010). (Electronically published 16 November 2009, DOI 10.1039/b917840f). Preprint here. .

  291. C. Wang, M. Straka and P. Pyykkö: Formulations of the closed-shell interactions in endohedral systems, Phys. Chem. Chem. Phys. 12, 6187-6203 (2010). (Electronically published 19 May 2010, DOI 10.1039/b922808j).

  292. J.-P. Dognon, C. Clavaguéra and P. Pyykkö: Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12, Compt. Rend. Chimie 13, 884-888 (2010). (DOI:10.1016/j.crci.2010.05.012).

  293. M. P. Johansson and P. Pyykkö: WAu12(CO)12 ?, Chem. Comm. 46, 3762-3764 (2010). (Electronically published 16 April 2010, DOI:10.1039/c0cc0045k).

  294. R. Ahuja, A. Blomqvist, P. Larsson, P. Pyykkö and P. Zaleski-Ejgierd: Relativity and the lead-acid battery. arXiv: 1008.4872 (28 Aug 2010). .
    Phys. Rev. Lett. 106, 018301 (2011).
    Fifty comments on this paper.

  295. J. Muñiz, C. Wang and P. Pyykkö, Aurophilicity: The effect of the neutral ligand L on [{ClAuL}2] systems, Chem. Eur. J. 17, 368-377 (2011).

  296. P. Pyykkö: A suggested Periodic Table up to Z ≤ 172, based on Dirac-Fock calculations on atoms and ions, Phys. Chem. Chem. Phys. 13, 161-168 (2011). (Electronically published 22 October 2010, DOI:10.1039/C0CP01575J). Preprint here. .
    Professor Martyn Poliakoff's presentation of this Periodic Table

  297. P. Pyykkö, X.-G. Xiong and J. Li: Aurophilic attractions between a closed-shell molecule and a gold cluster, Faraday Disc. 152, 169-178 (2011). (DOI: 10.1039/C1FD00018G.) Preprint here. .
    Discussion contributions on pp. 214-216, 223, 298.

  298. P. Zaleski-Ejgierd and P. Pyykkö: Relativity and the mercury battery, Phys. Chem. Chem. Phys. 13, 16510-16512 (2011). Preprint here.

  299. F. Schulz, V. Sumerin, S. Heikkinen, B. Pedersen, C. Wang, M. Atsumi, M. Leskelä, T. Repo, P. Pyykkö, W. Petry and B. Rieger: Molecular hydrogen tweezers: Structure and mechanisms by neutron diffraction, NMR, and deuterium labeling studies in solid and solution, J. Am. Chem. Soc. 133, 20245-20257 (2011).

  300. P. Pyykkö: The physics behind chemistry, and the Periodic Table, Chem. Rev. 112, 371-384 (2012). Preprint here.

  301. P. Pyykkö: Relativistic effects in chemistry: More common than you thought, Ann. Rev. Phys. Chem. 63, 45-64 (2012). Complementary reprints from the Publisher.

  302. P. Pyykkö: Refitted tetrahedral covalent radii for solids, Phys. Rev. B 85, 024115 (2012).

  303. P. Pyykkö and J. F. Stanton: Introduction to the Quantum Chemistry 2012 issue, Chem. Rev. 112, 1-3 (2012).

  304. W.-H. Xu, X. Jin, M.-H. Chen, P. Pyykkö, M.-F. Zhou and J. Li: Rare-earth monocarbonyls MCO: Comprehensive infrared observations and a transparent theoretical interpretation for M = Sc; Y; La-Lu, Chemical Science 3, 1548-1554 (2012).

  305. P. Pyykkö: Predicting new, simple inorganic species by quantum chemical calculations: some successes, Phys. Chem. Chem. Phys., 14, 14734-14742 (2012). DOI: 10.1039/C2CP24003C. Preprint here.

  306. J.-P. Dognon, C. Clavaguéra and P. Pyykkö: A new, centered 32-electron system: The predicted [U@Si20]6--like isoelectronic series, Chemical Science, 3, 2843-2848 (2012). For a secondary report, see Nature Chemistry 4, 690 (2012).

  307. X.-G. Xiong and P. Pyykkö: Unbridged Au(II)-Au(II) bonds are theoretically allowed, Chem. Comm. 49, 2103-2105 (2013).

  308. P. Pyykkö: Database 'RTAM', Version 17.0 (August 22, 2013), 16 566 entries, rtam.csc.fi.
    P. Pyykkö: The RTAM electronic bibliography, Version 17.0, on Relativistic Theory of Atoms and Molecules, J. Comp. Chem. 34, 2667 (2013). Preprint here.

  309. X.-G. Xiong, W.-H. Xu, J. Li and P. Pyykkö: Aspects of bonding in small gold clusters, Int. J. Mass Spectrom. 354-355, 15-18 (2013). [Detlef Schröder memorial issue.]
    DOI 10.1016/j.ijms.2013.08.006
    Preprint here.

  310. O. Crespo, M. C. Gimeno, A. Laguna, O. Lehtonen, I. Ospino, P. Pyykkö and M. D. Villacampa: Heterobimetallic complexes with d8-d10 interactions supported by carborane ligands. A theoretical analysis of the luminescent properties, Chem. Eur. J. 20, 3120-3127 (2014).

  311. P. Pyykkö: Preface to the Relativistic Quantum Chemistry issue of J. Comp. Chem. Japan, 13 (1), A2-A3 (2014).
    Reprint here.

  312. P. Pyykkö, C. Clavaguéra and J.-P. Dognon: The 32-electron principle: A new magic number, in Computational Methods in Lanthanide and Actinide Chemistry, ed. M. Dolg, Wiley, pp. 401-424 (2015).

  313. P. Pyykkö: Additive covalent radii for single-, double-, and triple-bonded molecules and tetrahedrally bonded crystals: A summary, J. Phys. Chem. A 119, 2326-2337 (2015).

  314. P. Pyykkö and W-H Xu: The formal oxidation states of iridium now run from -III to +IX, Ang. Chem. Int. 54, 1080-1081 (2015).

  315. J. Bieron, C Froese Fischer, S. Fritzsche, G. Gaigalas, I. P. Grant, P. Indelicato, P. Jönsson and P. Pyykkö: Ab initio MCDHF calculations of electron-nucleus interactions, Phys. Scr. 90, 054011(2015).

  316. P. Pyykkö: Magically magnetic gadolinium, Nature Chemistry, 7, 680-680 (2015).
    A link to the article.
    Further details on the material are given in this Nature blogpost called The Sceptical Chymist . (24 July 2015).

  317. P. Pyykkö and W-H Xu: On the extreme oxidation states of iridium, Chem. Eur. J. 21, 9468-9473 (2015).

  318. W. Huang, P. Pyykkö and J. Li, Is octavalent Pu(VIII) possible? Mapping the plutonium oxyfluoride series PuOnF8-2n (n = 0-4), Inorg. Chem. 54, 8825-8831 (2015).

  319. P. Pyykkö and G.C. Bond: Introduction to the physical and chemical properties of gold, in Gold Nanoparticles for Physics, Chemistry and Biology, 2nd Ed. , ed. C. Louis and O. Pluchery, World Scientific, Singapore (2017), Ch. 2, pp. 29-49.

  320. W-H. Xu and P. Pyykkö: Is the chemistry of lawrencium peculiar? , Phys. Chem. Chem. Phys. 18, 17351-17355 (2016). DOI: 10.1039/C6CP02706G.

  321. P. Pyykkö: Is the Periodic Table all right. PT OK?, in Proc. Nobel Symposium 160, Chemistry and Physics of Heavy and Superheavy Elements, Bäckaskog Castle, Sweden (2016). Eur. Phys. J. - Conferences. 131, 01001 (2016).

  322. K. Nordlund, D. Sundholm, P. Pyykkö, D. Martinez Zambrano and F. Djurabekova: Nuclear stopping power of antiprotons, Phys. Rev. A 96, 042717 (2017).

  323. J.-P. Dognon and P. Pyykkö: Chemistry of the 5g elements. Relativistic calculations on hexafluorides, Angew. Chem. Int. Ed., 56, 10132-10134 (2017).