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Publications

Scientific publications by Dr. Leif Laaksonen J.P. Desclaux, L. Laaksonen and P. Pyykkö: Finite-difference Dirac-Fock calculations of electric dipole polarizabilities for (ns)1 and (ns)2 atoms. J. Phys. B: At. Mol. Phys.14 (1981) 419. 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 (1982) 237. 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 (1982) 225. 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. Int. J. Quantum Chem. 23 (1983) 1685. L. Laaksonen, P. Pyykkö and D. Sundholm: Two-dimensional fully numerical solutions of molecular Schrödinger equations. I.One-electron molecules. Int. J. Quantum Chem. 23 (1983) 309. 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+. Int. J. Quantum Chem. 23 (1983) 319. L. Laaksonen, P. Pyykkö and D. Sundholm: Two-dimensional fully numerical solutions of molecular Hatree-Fock equations: LiH and BH. Chem. Phys. Lett. 96 (1983) 1. L. Laaksonen: Fully numerical, one- and two-dimensional solutions of Molecular Schrödinger and Dirac equations; The lone-pair problem. Theses for the degree of Doctor of Technology, Åbo Akademi 1983. L. Laaksonen, D. Sundholm and P. Pyykkö: Two-dimensional fully numerical molecular calculations. IV. Hartree-Fock-Slater results for second row diatomic molecules. Int. J. Quantum Chem. 27 (1985) 601. P. Pyykkö and L. Laaksonen: Relativistically parameterized extended Hückel calculations. 8. Double-zeta parameters for the Actinoids Th, Pa, U, Np, Pu, and Am and an application on Uranyl. J. Phys. Chem. 88 (1984) 4892. L. Laaksonen, D. Sundholm and P. Pyykkö: Two-dimensional fully numerical MCSCF calculations on H2 and LiH: The dipole moment of LiH. Chem. Phys. Lett. 105 (1984) 573. L. Laaksonen and I.P. Grant: Two-dimensional fully numerical solutions of molecular Dirac equations. One-electron molecules. Chem. Phys. Lett. 109 (1984) 485. D. Sundholm, P. Pyykkö, L. Laaksonen and A. Sadlej: Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis set calculations on LiH. Chem. Phys. Lett. 112 (1984) 1. L. Laaksonen and I.P. Grant: Two-dimensional fully numerical solutions of molecular Dirac equations. Results for ground singlet states of H2 and HeH+. Chem. Phys. Lett. 112 (1984) 157. D. Sundholm, P. Pyykkö and L. Laaksonen: Two-dimensional, fully numerical molecular calculations, 8. Electric field gradients of diatomic hydrides LiH - ClH at the HFS level. Mol. Phys. 55 (1985) 627. D. Sundholm, P. Pyykkö and L. Laaksonen: Fully numerical HFS calculations on Cr2: basis-set error on the bond length and hybridization of the semicore orbitals. Finn. Chem. Lett. (1985) 51. D. Sundholm, P. Pyykkö and L. Laaksonen: Two-dimensional, fully numerical molecular calculations X. Hartree-Fock results for He2, Li2, Be2, HF, OH-, N2, CO, BF, NO+ and CN-. Mol. Phys. 56 (1985) 1411. 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 (1986) 219. 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 (1987) 597. (a) J.B. Rosenholm and L. Laaksonen: Partial molar enthalpies of the components of a quaternary W/O-microemulsion system. J. of Colloid and Interface Science 121 (1988) 309. (b) J.B. Rosenholm and L. Laaksonen: Enthalpic Properties of a Quaternary Microemulsion System. Finn. Chem. Lett. (1985) 159. L. Laaksonen, P. Pyykkö and D. Sundholm: Fully numerical Hartree-Fock methods for molecules. Comp. Phys. Rep. 4 (1987) 313. D. Sundholm, P. Pyykkö and L. Laaksonen: Two-dimensional, fully numerical solutions of second-order Dirac equations for diatomic molecules. Part 3. Physica Scripta 36 (1987) 400. P. Pyykkö, G.H.F. Diercksen, F. Müller-Plathe and L. Laaksonen: Fully numerical Hartree-Fock calculations on the third-row diatoms AlF, SiO, PN, CS, BCl, SH- and P2. Chem. Phys. Lett. 34 (1987) 575. L. Laaksonen, I.P. Grant and S. Wilson: The Dirac equation in the algebraic approximation. VII. Molecular self-consistent-field studies using basis sets of Gaussian-type functions. J. Phys. B: At. Mol. Opt. Phys. 21 (1988) 1969. P. Pyykkö, G.H.F Diercksen, F. Müller-Plathe and L. Laaksonen: Fully-Numerical Hartree-Fock Calculations on NaF, MgO, BeO and ArH+. On the Dipole Moment of ArH+. Chem Phys. Lett. 141 (1987) 535. L. Laaksonen, F. Müller-Plathe and G.H.F Diercksen: On the Basis-Set Truncation Error: Fully-numerical RHF Calculations on Open-Shell Hydrides. J. Chem. Phys. 89 (1988) 4903. F. Müller-Plathe, G.H. Diercksen and L. Laaksonen: Application of the Two-dimensional Fully-Numerical RHF Method To Open-Shell Hydrides: M. Defranceschi and J. Dalhalle (eds). Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic molecules. (1989) 311. F. Müller-Plathe and L. Laaksonen: Hartree-Fock-limit properties for SiC, SiN, Si2, Si2*, and SiS. Chem. Phys. Lett. 160 (1989) 175. L. Laaksonen, D. Sundholm and P. Pyykkö: Fully Numerical Hartree-Fock Methods for Molecules. K. Kankaala and R. Nieminen (eds). Scientific Computing in Finland. CSC Research Reports R1 (1989) 183. L. Holm, L. Laaksonen, M. Kaartinen, T.T. Teeri and J.K.C. Knowles: Molecular modelling study of antigen binding to oxazolone-specific antibodies: The Ox1 idiotypic IgG and its mature variant with increased affinity to 2-phenyloxazolone. Protein Engineering 3 (1990) 403. A. Huhtikangas, A. Martinsen, A. Yliniemelä, H. Konschin and L. Laaksonen: Potential biosynthetic implications from electron distribution in tropanone and tropanol, precursors of tropane alkaloids. Acta Pharm. Fennica 99 (1990) 7. P. Pyykkö, D. Sundholm, L. Laaksonen and J. Ohlsen: Two fully Numerical Methods in Quantum Chemistry. Proc. Europhysics Conference on Computational Physics, Amsterdam 1990, World Scientific Singapore, (1991) 455. A. Huhtikangas, A. Martinsen, R. Laatikainen, M. Niemitz, H. Konschin and L. Laaksonen: Solvent-adducting precursor potential in scopolamine biosynthesis. Phytochem. (Life Sci. Adv.) 11 (1992) 9. (a) L. Laaksonen: A graphics program for the analysis and display of molecular dynamics trajectories. J. Mol. Graph. 10 (1992) 33. (b) L. Laaksonen: SCARECROW: A graphical window into molecular dynamics. Kemia-Kemi 18 (1991) 981. (c) L. Laaksonen: SCARECROW, a molecular graphics system for the display and analysis of molecular dynamics trajectories. User's Manual (1992). (a) L. Kuutti, L. Laaksonen and T.T. Teeri: Interaction studies of the tail domain of cellobiohydrolase I and crystalline cellulose using molecular modeling. J. Chim. Phys. 88 1991 2663. AIP Conference preceedings 239, Advances in Biomolecular Simulation, T. Reinikainen, L. Ruohonen, T. Nevanen, L. Laaksonen, P. Kraulis, T.A. Jones, J.K.C. Knowles and T. Teeri: Investigation of the function of mutated cellulose binding domains of Trichoderma reesei Cellobiohydrolase I. PROTEINS: Structure, Function, and Genetics 14 (1992) 475. A.-M. Hoffrén, L. Holm, L. Laaksonen, T. Teeri and O. Teleman: Molecular Modelling Sudies of Hapten Binding to the Oxazolone-1 Antibodies. Immunomethods 1 (1992) 80. L. Kuutti, J. Pere, B. Henrissat, H. Chanzy, T. Reinikainen, L. Laaksonen, M. Srisodsuk and T.T. Teeri: Adsorption and interactions of cellobiohydrolase I from Trichoderma reesei on microcrystalline cellulose. Cellulosics: Pulp, Fibre and Enviromental Aspects, editors J. F. Kennedy, G. O. Phillips and P. A. Williams, Ellis Horwood Limited (1993) 391. L. Laaksonen and J.B. Rosenholm: Molecular dynamics simulations of the water/octanoate interface in the presence of micelles. Chem. Phys. Lett. 216 (1993) 429. F. Müller-Plathe, L. Laaksonen and W.F. van Gunsteren: Cooperative Effects in the Transport of Small molecules through an Amorphous Polymer Matrix. J. Mol. Graph. 11 (1993) 118. A. Huovilainen, L. Kinnunen, T. Pöyry, L. Laaksonen, M. Roivainen and T. Hovi: Poliovirus type 3/Saukett: Antigenic and structural correlates of sequence variation in the capsid proteins. Virology 199 (1994) 228. S. Jääskeläinen, S. Linko, T. Raaska, L. Laaksonen and Y.Y Linko: Molecular modelling of lipase-catalyzed polyester synthesis. J. Mol. Biotechnology 52 (1997) 267. D.L. Bergman, L. Laaksonen and A. Laaksonen: Visualization of Solvation Structures in Liquid Mixtures. J. Mol. Graphics & Modelling 15 (1997) 301. T. Nyrönen, M. Pihlavisto, J. M. Peltonen, A-M. Hoffrén, M. Varis, T. Salminen, S. Wurster, A. Marjamäki, L. Kanerva, E. Katainen, L. Laaksonen, J-M. Savola, M. Scheinin, and M. S. Johnson: Molecular mechanism for agonist-promoted a2A-adrenoceptor activation by noradrenaline and adrenaline. Mol. Pharmacol 59 (2001) 1343. P. Arzberger, P. Schroeder, A. Beaulieu, G. Bowker, K. Casey, L. Laaksonen, D. Moorman, P.Uhlir and P. Wouters: An International Framework to Promote Access to Data. Science 303 (2004) 1777. P. Arzberger, P. Schroeder, A. Beaulieu, G. Bowker, K. Casey, L. Laaksonen, D. Moorman, P. Uhlir, P. Wouters: Promoting Access to Public Research Data for Scientific, Economic, and Social Development. Data Science Journal 3 (2004) 135. Other publications and documents/Muita julkaisuja ja dokumentteja 1) L. Laaksonen sekä S. Torvinen: GaAs-prosessorit Super-Crayhin. Crayn supertietokoneet. 2) H. Konschin sekä L. Laaksonen: Korkeakoulujen palveluosaston tuki kemian tutkimukselle. 3) L. Laaksonen sekä H. Lehväslaiho, Löysin tietoa Tiedon Valtatieltä. Kemia-Kemi 23 (1996) 4) L. Laaksonen sekä T.Raaska, Possibilities in Computational Chemistry. Logic, Mathematics and the Computer. Foundations: History, Philosophy and Applications. Eds. C. Gefwert, P. Orponen and J. Seppänen, Finnish Artificial Intelligence Society, Symposium series 14 (1996) 276. 5) P. Arzberger, Peter Schröder, G. Bowker, S. Eckelmann, T. Hubbard, K. Kamitani, L. Laaksonen, G. Maass, D. McEachern, D. Moorman, M. Negishi, P. Uhlir, M. Wada, A. P. Wierzbicki, J. Windmueller. OECD Follow Up Group On Issues of Access to Publicly Funded Research Data (2003). 6) S. Ranebo et al. Rekommendationer för ett nordiskt program för avancerad Internetforskning och -utveckling, NORDUnet3 (A Nordic eScience Area), Pohjoismaiden Ministerineuvosto/Nordic Council of Ministers (2003). Submitted for publication/Lähetetty julkaisemista varten 1) J. Takatalo, G. Nyman and L. Laaksonen: Human experience in virtual environments

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