List of Publications of the NMR Research Group

(Refereed international papers only)

2002

  1. M. Engström, J. Vaara, B. Schimmelpfennig, and H. Ågren:
    Density functional theory calculations of EPR parameters of a nitroxide spin label in Tissue factor and Factor VIIa protein complex,
    submitted for publication in Journal of Physical Chemistry B.

  2. A. M. Kantola, G. R. Luckhurst, A. Sugimura, and B. A. Timimi:
    Deuterium NMR spectroscopy and field-induced director dynamics in liquid crystals,
    submitted for publication in Molecular Crystals and Liquid Crystals.

  3. M. Kaupp, C. Remenyi, J. Vaara, O. L. Malkina, and V. G. Malkin:
    Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects,
    Journal of the American Chemical Society 124, 2709-2722 (2002).

  4. J. Konu, A. Maaninen, K. Paananen, P. Ingman, R.S. Laitinen, T. Chivers, and J. Valkonen:
    Preparation and structural characterization of (Me3SiNSN)2Se, a new synthon for sulfur-selenium nitrides,
    Inorganic Chemistry 41(6), 1430-1435 (2002).

  5. J. Kowalewski, M. Effemey and J. Jokisaari:
    Dipole-dipole coupling constant for a directly bonded CH-pair. A carbon-13 relaxation study,
    submitted for publication in Journal of Magnetic Resonance.

  6. P. Lantto, J. Vaara, A. M. Kantola, V.-V. Telkki, B. Schimmelpfennig, K. Ruud, and J. Jokisaari:
    Relativistic spin-orbit coupling effects on secondary isotope shifts of 13C nuclear shielding in CX2 (X = O, S, Se, Te),
    Journal of the American Chemical Society 124, 2762-2771 (2002).

  7. P. Lantto, J. Vaara, and T. Helgaker:
    Spin-spin coupling tensors by the density-functional linear response theory,
    accepted for publication in Journal of Chemical Physics.

  8. J. Vaara, J. Jokisaari, R. E. Wasylishen, and D. L. Bryce:
    Spin-spin coupling tensors as determined by experiment and computational chemistry,
    submitted for publication in Progress in Nuclear Magnetic Resonance Spectroscopy.

  9. J. Jokisaari, S. Järvinen, J. Autschbach, and T. Ziegler:
    199Hg shielding tensor in methylmercurey halides: NMR experiments and ZORA DFT calculations,
    accepted for publication in Journal of Physical Chemistry A.

2001

  1. M. Hyvönen, K. Öörni, P. T. Kovanen, and M. Ala-Korpela:
    Changes in a phospholipid bilayer induced by the hydrolysis of a phospholipase A2 enzyme: A molecular dynamics simulation study,
    Biophysical Journal 80, 565-578 (2001).

  2. M. Hyvönen, Y. Hiltunen, W. El-Deredy, T. Ojala, J. Vaara, P. T. Kovanen, and M. Ala-Korpela:
    Application of self-organising maps in conformational analysis of lipids,
    Journal of the American Chemical Society 123, 810-816 (2001).

  3. T. Koskela, M. Ylihautala, and J. Jokisaari:
    Microporous channel and crystallite surface effects of xenon in SAPO-11 and AlPO-11 molecular sieves,
    Microporous and Mesoporous Materials 46, 99-110 (2001).

  4. P. Lantto and J. Vaara:
    Effect of correlating core orbitals in calculations of nuclear spin-spin couplings,
    Journal of Chemical Physics 114, 5482-5490 (2001).

  5. A.Maaninen, M. Ahlgren, P. Ingman, and R.S. Laitinen:
    The pathway of the reaction between [(Me3Si)2N]S and SeCl4,
    Phosphorus Sulfur and Silicon and the Related Elements 168, 485-488 (2001).

  6. D. Merlet, J.W. Emsley, J. Jokisaari and J. Kaski:
    Characterisation of the structure, deuterium quadrupolar tensor, and orietational order of acenaphtene, a rigid, prochiral molecule, from the NMR spectra of samples dissolved in nematic and chiral nematic liquid crystalline solvents,
    Physical Chemistry Chemical Physics 3, 4918-4925 (2001).

  7. O. Pentikäinen, M. T. Hyvönen, K. Öörni, T. Hevonoja, A. Korhonen, E. M. P. Lehtonen-Smeds, M. Ala-Korpela, and P. T. Kovanen:
    Altered phospholipid-apoB-100 interactions and generation of extra membrane material in proteolysis-induced fusion of LDL particles,
    Journal of Lipid Research 42, 916-922 (2001).

  8. J. Peuravuori, P. Ingman, K. Pihlaja, and R. Koivikko:
    Comparisons of sorption of aquatic humic matter by DAX-8 and XAD-8 resins from solid-state 13C NMR spectroscopy's point of view,
    Talanta 55, 733-742 (2001).

  9. J. Ruohonen and J. Jokisaari:
    129Xe NMR shielding and self-diffusion in the mixture of two thermotropic nematogens with opposite diamagnetic anisotropy,
    Physical Chemistry Chemical Physics 3, 3208-3212 (2001).

  10. J. Ruohonen, M. Ylihautala, and J. Jokisaari:
    129Xe diffusion in a ferroelectric liquid crystal,
    Molecular Physics 99, 711-719 (2001).

  11. J. Vaara, O. L. Malkina, H. Stoll, V. G. Malkin, and M. Kaupp:
    Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials,
    Journal of Chemical Physics 114, 61-71 (2001).

  12. J. Vaara and P. Pyykkö:
    Magnetic-field-induced quadrupole splitting in gaseous and liquid 131Xe NMR: Quadratic and quartic field dependence,
    Physical Review Letters 86, 3268-3271 (2001).

2000

  1. P. Lantto, J. Kaski, J. Vaara, and J. Jokisaari:
    Spin-spin coupling tensors in fluoromethanes,
    Chemistry-A European Journal 6, 1395-1406 (2000).

  2. O. L. Malkina, J. Vaara, B. Schimmelpfennig, M. Munzarova, V. G. Malkin, and M. Kaupp:
    Density functional calculations of electronic g-tensors using spin-orbit pseudopotentials and mean-field all-electron spin-orbit operators,
    Journal of the American Chemical Society 122, 9206-9218 (2000).

1999

  1. J. Jokisaari:
    Xenon NMR Spectroscopy,
    Encyclopedia of Spectroscopy and Spectrometry, (eds. J. C. Lindon, G. E. Tranter, and J. L. Holmes), Academic Press (1999).

  2. J. Kaski, P. Lantto, T. Rantala, J. Schroderus, J. Vaara, and J. Jokisaari:
    Experimental and theoretical study of the spin-spin coupling tensors in methyl silane,
    Journal of Physical Chemistry A 103, 9669-9677 (1999).

  3. J. Lounila, Y. Hiltunen, K. Tuppurainen, A. Pulkkinen, and R. Laatikainen:
    Solvent dependence of rotational energetics and formyl-proton long-range spin-spin coupling behavior of 2,6-dichloro- and 2,6-dinitrobenzaldehydes using dipolar couplings and temperature dependence of long-range couplings,
    Canadian Journal of Chemistry 77, 1788-1796 (1999).

  4. J. Vaara, J. Kaski, and J. Jokisaari:
    Indirect fluorine coupling anisotropies in p-difluorobenzene: Implications to orientation and structure determination of fluorinated liquid crystals,
    Journal of Physical Chemistry A 103, 5675-5684 (1999).

  5. J. Vaara, K. Ruud, and O. Vahtras:
    Second- and third-order spin-orbit contributions to nuclear shielding tensors,
    Journal of Chemical Physics 111, 2900-2909 (1999).

  6. J. Vaara, K. Ruud, and O. Vahtras:
    Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings,
    Journal of Computational Chemistry 20, 1314-1327 (1999).

  7. M. Ylihautala, J. Lounila, and J. Jokisaari:
    Attractive van der Waals effect on nuclear magnetic shielding of noble gases in anisotropic environment: 21Ne and 129Xe in a liquid crystal,
    Chemical Physics Letters 301, 153-158 (1999).

  8. M. Ylihautala, J. Lounila, and J. Jokisaari:
    Nuclear magnetic shielding of noble gases in liquid crystals,
    Journal of Chemical Physics 110, 6381-6388 (1999).

1998

  1. M. Ala-Korpela, M. O. Pentikäinen, A. Korhonen, T. Hevonoja, J. Lounila, and P. T. Kovanen:
    Detection of low density lipoprotein particle fusion by proton nuclear magnetic resonance spectroscopy,
    Journal of Lipid Research 39, 1705-1712 (1998).

  2. K. Jackowski, M. Jaszunski, W. Makulski, and J. Vaara:
    Rovibrationally averaged nuclear shielding constants in OCS,
    Journal of Magnetic Resonance 135, 444-453 (1998).

  3. J. Kaski, P. Lantto, J. Vaara, and J. Jokisaari:
    Experimental and theoretical ab initio study of the 13C-13C spin-spin coupling and 1H and 13C shielding tensors in ethane, ethene and ethyne,
    Journal of the American Chemical Society 120, 3993-4005 (1998).

  4. A. Korhonen, M. Jauhiainen, C. Ehnholm, P. T. Kovanen, and M. Ala-Korpela:
    Remodeling of HDL by phospholipid transfer protein: demonstration of particle fusion by 1H NMR spectroscopy,
    Biochemical and Biophysical Research Communications 249, 910-916 (1998).

  5. T. Koskela, M. Ylihautala, J. Jokisaari, and J. Vaara:
    13C NMR of methane in AlPO4-11 molecular sieve: exchange effects and shielding anisotropy,
    Physical Review B 58, 14833-14836 (1998).

  6. B. Minaev, J. Vaara, K. Ruud, O. Vahtras, and H. Ågren:
    Internuclear distance dependence of the spin-orbit coupling contributions to proton NMR chemical shifts,
    Chemical Physics Letters 295, 455-461 (1998).

  7. K. Ruud, J. Vaara, J. Lounila, and T. Helgaker:
    Vibrationally averaged magnetizabilities and rotational g-tensors of the water molecule,
    Chemical Physics Letters 297, 467-474 (1998).

  8. J. Vaara, K. Ruud, O. Vahtras, H. Ågren, and J. Jokisaari:
    Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors,
    Journal of Chemical Physics 109, 1212-1222 (1998).

  9. J. Vaara, J. Lounila, and J. Jokisaari:
    Comment to: Nematic mixture methods for the determination of chemical shift anisotropy,
    Chemical Physics Letters 296, 541-544 (1998).

  10. J. Vaara, J. Lounila, K. Ruud, and T. Helgaker:
    Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: a new 17O absolute shielding scale,
    Journal of Chemical Physics 109, 8388-8397 (1998).

  11. M. Ylihautala, J. Jokisaari, E. Fischer, and R. Kimmich:
    Fringe field NMR diffusometry of anomalous self-diffusion in molecular sieves,
    Physical Review E 57, 6844-6850 (1998).

1997

  1. M. Ala-Korpela, A. Korhonen, J. Liinamaa, M. J. Savolainen, J. Jokisaari, and Y. A. Kesäniemi:
    1H NMR and prior knowledge based lineshape fitting analysis: a powerful combination for quantitative biochemistry of plasma and lipoproteins,
    Journal of Magnetic Resonance Analysis 3, 15-20 (1997).

  2. M. Hyvönen, M. Ala-Korpela, J. Vaara, T. T. Rantala, and J. Jokisaari:
    Inequivalence of single CHa and CHb methylene bonds in the interior of a diunsaturated lipid bilayer from a molecular dynamics simulation,
    Chemical Physics Letters 268, 55-60 (1997).

  3. M. Hyvönen, T. T. Rantala, and M. Ala-Korpela:
    Structure and dynamic properties of diunsaturated 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine lipid bilayer from molecular dynamics simulation,
    Biophysical Journal 73, 2907-2923 (1997).

  4. J.-H. Kantola, J. Vaara, T. T. Rantala, and J. Jokisaari:
    129Xe adsorbed in AlPO4-11 molecular sieve: Molecular dynamics simulation of adsorbate dynamics and NMR chemical shift,
    Journal of Chemical Physics 107, 6470-6478 (1997).

  5. A. Korhonen, M. Ala-Korpela, M. Liinamaa, J. Jokisaari, Y. A. Kesäniemi, and M. J. Savolainen:
    Assessment of cholesteryl ester transfer protein function in lipoprotein mixtures by 1H NMR spectroscopy,
    NMR in Biomedicine 10, 303-308 (1997).

  6. P. Lesot, D. Meriet, J. Courtieu, J. Emsley, T. T. Rantala, and J. Jokisaari:
    Calculation of the molecular ordering parameters of (+/-)-3-butyn-2-ol dissolved in an organic solution of poly(g-benzyl-L-glutamate),
    Journal of Physical Chemistry A 101, 5719-5724 (1997).

  7. J. Lounila, J. Vaara, Y. Hiltunen, A. Pulkkinen, J. Jokisaari, M. Ala-Korpela, and K. Ruud:
    Isotope and temperature effects on the 13C and 77Se nuclear shielding in carbon diselenide,
    Journal of Chemical Physics 107, 1350-1361 (1997).

  8. J. Vaara and Y. Hiltunen:
    Deuterium quadrupole coupling tensors in methyl halides: Ab initio effective core potential and liquid crystal nuclear magnetic resonance study,
    Journal of Chemical Physics 107, 1744-1752 (1997).

  9. J. Vaara, J. Kaski, J. Jokisaari, and P. Diehl:
    NMR properties of formamide: A first principles and experimental study,
    Journal of Physical Chemistry A 101, 5069-5081 (1997). Erratum Ibid. 101, 9185 (1997).

  10. M. Ylihautala, J. Vaara, P. Ingman, J. Jokisaari, and P. Diehl:
    14N and 2H NMR study of the mesophases of cetyltrimethylammonium bromide in formamide,
    Journal of Physical Chemistry B 101, 32-38 (1997).

1996

  1. M. Ala-Korpela, P. Posio, S. Mattila, A. Korhonen, and S. Williams:
    Absolute quantification of phospholipid metabolites in brain-tissue extracts by 1H NMR spectroscopy,
    Journal of Magnetic Resonance B 113, 184-189 (1996).

  2. M. Ala-Korpela, S. Hörkkö, A. Korhonen, J. Jokisaari, and Y. A. Kesäniemi:
    Quantification of low density lipoprotein lipid peroxidation and assessment of induced structural changes by 1H NMR,
    Journal of Magnetic Resonance Analysis 2, 39-43 (1996).

  3. J. Jokisaari:
    Anisotropy of shielding & coupling in liquid crystalline solutions,
    Encyclopedia of Nuclear Magnetic Resonance, (eds. D. Grant and R. Harris), 2, 839-848, John Wiley & Sons, Chichester 1996.

  4. J.-H. Kantola, J. Vaara, T. T. Rantala and J. Jokisaari:
    Molecular dynamics simulations for Xe absorbed in zeolites,
    Materials Research Society Symposium Proceedings Vol. 408, 599-604 (1996).

  5. J. Kaski, J. Vaara, and J. Jokisaari:
    13C-13C spin-spin coupling tensors in benzene as determined experimentally by liquid crystal NMR and theoretically by ab initio calculations,
    Journal of American Chemical Society 118, 8879-8886 (1996).

  6. T. Koskela, M. Ylihautala, J. Vaara, and J. Jokisaari:
    13C NMR spectroscopy of methane adsorbed in SAPO-11 molecular sieve,
    Chemical Physics Letters 261, 425-430 (1996).

  7. J. Lounila, K. Oikarinen, P. Ingman, and J. Jokisaari:
    Effects of thermal convection on NMR and their elimination by sample rotation,
    Journal of Magnetic Resonance A 118, 50-54 (1996).

  8. T. T. Rantala, T. S. Rantala, V. Lantto, and J. Vaara:
    Surface relaxation of the (1010) face of wurtzite CdS,
    Surface Science 352-354, 77-82 (1996).

  9. L. Sellin, K. Mattila, A. Annila, J. Schmidt, J. McArdle, M. Hyvönen, T. T. Rantala, and T. Kivistö:
    Conformational analysis of a toxic peptide from trimeresurus wagleri which blocks the nicotinic acetylcholine receptor,
    Biophysical Journal 70, 3-13 (1996).

  10. J. Vaara, K. Oikarinen, J. Jokisaari, and J. Lounila:
    Anisotropy of the 1H and 13C shielding tensors in chloroform,
    Chemical Physics Letters 253, 340-348 (1996).

  11. M. Ylihautala, P. Ingman, J. Jokisaari, and P. Diehl:
    129Xe and 131Xe NMR of xenon in mesophases of cetyltrimethylammonium bromide in formamide,
    Applied Spectroscopy 50, 1435-1438 (1996).

1995

  1. M. Ala-Korpela, J. Oja, J. Lounila, J. Jokisaari, M. J. Savolainen, and Y. A. Kesäniemi:
    Structural changes of lipoprotein lipids by 1H NMR,
    Chemical Physics Letters 242, 95-100 (1995).

  2. M. Ala-Korpela, J.-P. Usenius, J. Keisala, A. van den Boogaart, P. Vainio, J. Jokisaari, S. Soimakallio, and R. Kauppinen:
    Quantification of metabolites from single-voxel in vivo 1H NMR data of normal human brain by means of time-domain data analysis,
    Magnetic Resonance Materials in Physics, Biology and Medicine (MAGMA) 3, 129-136 (1995).

  3. M. Ala-Korpela:
    1H NMR spectroscopy of human blood plasma,
    Progress in Nuclear Magnetic Resonance Spectroscopy 27, 475-554 (1995).

  4. Y. Hiltunen, E. Heiniemi, and M. Ala-Korpela:
    Lipoprotein-lipid quantification by neural-network analysis of 1H NMR data from human blood plasma,
    Journal of Magnetic Resonance B 106, 191-194 (1995).

  5. M. Hyvönen, M. Ala-Korpela, J. Vaara, T. T. Rantala, and J. Jokisaari:
    Effects of two double bonds on the hydrocarbon interior of a phospholipid bilayer,
    Chemical Physics Letters 246, 300-306 (1995).

  6. K. Oikarinen and J. Jokisaari:
    NMR spin-lattice relaxation of the 129Xe nucleus of xenon gas dissolved in various isotropic liquids,
    Applied Magnetic Resonance 8, 587-595 (1995).

  7. K. Vuorinen, A. Ala-Rämi, Y. Ying, P. Ingman, and I. Hassinen:
    Respiratory control in heart muscle during fatty acid oxidation. Energy state or substrate-level regulation by Ca2+?,
    Journal of Molecular and Cellular Cardiology 27, 1581-1591 (1995).

1994

  1. M. Ala-Korpela, A. Korhonen, J. Keisala, S. Hörkkö, P. Korpi, P. Ingman, J. Jokisaari, M. J. Savolainen, and Y. A. Kesäniemi:
    1H NMR-based absolute quantitation of human lipoproteins and their lipid contents directly from plasma,
    Journal of Lipid Research 35, 2292-2304 (1994).

  2. P. Ingman, J. Jokisaari, K. Oikarinen, and R. Seydoux:
    129Xe and 19F spin-lattice relaxation of xenon difluoride in acetonitrile,
    Journal of Magnetic Resonance A 111, 155-160 (1994).

  3. J. Jokisaari, P. Ingman, G. J. Schrobilgen, and J. C. Sanders:
    Secondary isotope effect on the 19F shielding in xenon and krypton difluorides in solution,
    Magnetic Resonance in Chemistry 32, 242-247 (1994).

  4. J. Jokisaari:
    NMR of noble gases dissolved in isotropic and anisotropic liquids,
    Progress in NMR Spectroscopy 26, 1-26 (1994).

  5. J. Lounila, M. Ala-Korpela, J. Jokisaari, M. J. Savolainen, and Y. A. Kesäniemi:
    Effects of orientational order and particle size on the NMR line positions of lipoproteins,
    Physical Review Letters 72, 4049-4052 (1994).

  6. J. Vaara, J. Jokisaari, T. T. Rantala, and J. Lounila:
    Computational and experimental study of NMR relaxation of quadrupolar noble gas nuclei in organic solvents,
    Molecular Physics 82, 13-27 (1994).

  7. A. van den Boogaart, M. Ala-Korpela, F. A. Howe, L. M. Rodrigues, M. Stubbs, and J. R. Griffiths:
    Magnetic resonance spectroscopy data analysis: time or frequency domain?,
    Magnetic Resonance Materials in Physics, Biology and Medicine (MAGMA) 2, 1-4 (1994).

  8. A. van den Boogaart, D. van Ormondt, W. W. F. Pijnappel, R. de Beer, and M. Ala-Korpela:
    Removal of the water resonance from 1H magnetic resonance spectra,
    Mathematics in Signal Processing III, ed. J.G. McWhirter, 175-195, Clarendon Press, Oxford 1994.

  9. A. van den Boogaart, M. Ala-Korpela, J. Jokisaari, and J. R. Griffiths:
    Time and frequency domain analysis of NMR data compared: an application to 1D 1H spectra of lipoproteins,
    Magnetic Resonance in Medicine 31, 347-358 (1994).

1993

  1. M. Ala-Korpela, Y. Hiltunen, J. Jokisaari, S. Eskelinen, K. Kiviniitty, M. J. Savolainen, and Y. A. Kesäniemi:
    A comparative study of 1H NMR lineshape fitting analyses and biochemical lipid analyses of the lipoprotein fractions VLDL, LDL and HDL, and total human blood plasma,
    NMR in Biomedicine 6, 225-233 (1993).

  2. R. Anttila, A-M. Kiviniemi, L. H. J. Lajunen, R. S. Laitinen, and J. Jokisaari:
    Complexation thermodynamics of lanthanoids with 2,4-, 2,5- and 3,5-dihydroxybenzoic acids,
    Radiochimica Acta 61, 201-206 (1993).

  3. J. Jokisaari, P. Ingman, J. Lounila, O. Pulkkinen, P. Diehl, and O. Münster:
    Electric field gradients experienced by the noble gas isotopes 21Ne, 83Kr and 131Xe in thermotropic liquid crystals,
    Molecular Physics 78, 41-54 (1993).

  4. R. Laatikainen, H. Santa, Y. Hiltunen, and J. Lounila:
    Dipolar couplings in strong magnetic field as indicators of aromatic-aromatic interactions in benzene-benzene, benzene-hexafluorobenzene, and benzene-2,6-dichlorobenzaldehyde systems,
    Journal of Magnetic Resonance A 104, 238-241 (1993).

  5. H. Rönkkömäki, J. Jokisaari, and L. H. J. Lajunen:
    31P NMR and potentiometric studies on the protonation of isopropyl esters of clodronic acid,
    Acta Chemica Scandinavica 47, 331-337 (1993).

  6. R. Seydoux, P. Diehl, R. K. Mazitov, and J. Jokisaari:
    Chemical shifts in magnetic resonance of the 3He nucleus in liquid solvents and comparison with other noble gases,
    Journal of Magnetic Resonance A 101, 78-83 (1993).

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