Publications by Perttu Lantto

Refereed book chapters

  1. Juha Vaara, Pekka Manninen, and Perttu Lantto:
    Perturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin coupling,
    Refereed chapter for the book: Calculation of NMR and EPR parameters: Theory and Applications,
    Eds. M. Kaupp, M. Bühl and V. G. Malkin (2004 Wiley-VCH, Weinheim), pp. 209-226.
    [DOI: 10.1002/chin.200514292]

Refereed articles in scientific journals

  1. Sanna Komulainen, P. U. Ashvin Iresh Fernando, Jiří Mareš, Anne Selent, Roya Khalili, Paul T. Cesana, Andreas Ebeling, Anu M. Kantola, Ngong Kodiah Beyeh, Kari Rissanen, Brenton DeBoef, Perttu Lantto, Ville-Veikko Telkki:
    Encapsulation of xenon by bridged resorcinarene cages with high 129Xe NMR chemical shift and efficient exchange dynamics,
    Cell Reports Physical Science, 4, 101281 (2023).
    [DOI: 10.1016/j.xcrp.2023.101281]

  2. Petr Štěpánek, Perttu Lantto:
    Unexpected NMR shieldings of sp- and sp2-hybridized carbon atoms in graphyne systems,
    Physical Chemistry Chemical Physics, 24, 25513-25521 (2022).
    [DOI: 10.1039/D2CP03837D]

  3. Roya Khalili, Anu M. Kantola, Sanna Komulainen, Anne Selent, Marcin Selent, Juha Vaara, Anna-Carin Larsson, Perttu Lantto, Ville-Veikko Telkki:
    129Xe NMR analysis of pore structures and adsorption phenomena in rare-earth element phosphates,
    Microporous and Mesoporous Materials, 344, 112209 (2022).
    [DOI: 10.1016/j.micromeso.2022.112209]

  4. Sarah E. Mailhiot, Petri Peuravaara, Rachel J. Kearsey, Benjamin D. Egleston, Sanna Komulainen, Rebecca L. Greenaway, Andrew I. Cooper, Juha Vaara, Perttu Lantto, Ville-Veikko Telkki:
    Cage Occupancy and Exchange Dynamics in Porous Liquids Elucidated by 129Xe NMR,
    Submitted for publication (2022).

  5. Roya Khalili, Anna-Carin Larsson, Ville-Veikko Telkki, Perttu Lantto, Anu M. Kantola:
    Local structures of rare earth phosphate minerals by NMR,
    Journal of Solid State Chemistry 311, 123097 (2022).
    [DOI: 10.1016/j.jssc.2022.123097]

  6. Jabadurai Jayapaul, Sanna Komulainen, Vladimir V. Zhivonitko, Jirí Mareš, Chandan Giri, Kari Rissanen, Perttu Lantto, Ville-Veikko Telkki, Leif Schröder:
    Hyper-CEST NMR of metal organic polyhedral cages reveals hidden diastereomers with diverse guest exchange kinetics,
    Nature Communications, 13, 1708 (2022).
    [DOI: 10.1038/s41467-022-29249-w]

  7. Vasantha Gowda, Bipul Sarma, Anna-Carin Larsson, Perttu Lantto, Oleg Antzutkin:
    Bi(III) Complexes Containing Dithiocarbamate Ligands: Synthesis, Structure Elucidation by X-ray Diffraction, Solid-State 13C/15N NMR, and DFT Calculations,
    Chemistry Select, 5, 8882-8891 (2020).
    [DOI: 10.1002/slct.202001692]

  8. Anu M. Kantola, Perttu Lantto, Ivo Heinmaa, Juha Vaara, Jukka Jokisaari:
    Direct magnetic-field dependence of NMR chemical shift,
    Physical Chemistry Chemical Physics, 22, 8485-8490 (2020).
    [DOI: 10.1039/D0CP01372B]

  9. Pär Håkansson, Muhammad Asadullah Javed, Sanna Komulainen, Linjiang Chen, Daniel Holden, Tom Hasell, Andrew Cooper, Perttu Lantto, and Ville-Veikko Telkki:
    NMR relaxation and modelling study of the dynamics of SF6 and Xe in porous organic cages,
    Physical Chemistry Chemical Physics, 21, 24373-24382 (2019).
    [DOI: 10.1039/C9CP04379A]

  10. Christian Gösweiner, Perttu Lantto, Roland Fischer, Carina Sampl, Evrim Umut, Stefan Spirk, Per-Olof Westlund, Danuta Kruk, Markus Bödenler, Andreas Petrovic, and Hermann Scharfetter:
    Tuning Nuclear Quadrupole Resonance: A Novel Approach for the Design of Frequency-Selective MRI Contrast Agents,
    Physical Review X, 8, 021076 (2018)
    [DOI: 10.1103/PhysRevX.8.021076]

  11. Petri Peuravaara, Jouni Karjalainen, Jianfeng Zhu, Jiří Mareš, Perttu Lantto, and Juha Vaara:
    Chemical shift extremum of 129Xe(aq) reveals details of hydrophobic solvation,
    Scientific Reports, 8, art. no. 7023 (2018).
    [DOI: 10.1038/s41598-018-25418-4]

  12. Juho Roukala, Michal Straka, Stefan Taubert, Juha Vaara, and Perttu Lantto:
    Ratcheting Rotation or Speedy Spinning: EPR and Dynamics of Sc3C2@C80,
    Chemical Communications, 53, 8992-8995, (2017).
    [DOI: 10.1039/C7CC04695B]

  13. Sanna Komulainen, Juho Roukala, Vladimir V. Zhivonitko, Muhammad Asadullah Javed, Linjiang Chen, Daniel Holden, Tom Hasell, Andrew Cooper, Perttu Lantto, and Ville-Veikko Telkki:
    Inside Information of Xenon Adsorption in Porous Organic Cages by NMR,
    Chemical Science, 8, 5721-5727 (2017).
    [DOI:10.1039/C7SC01990D].

  14. Jarkko Vähäkangas, Perttu Lantto, Juha Vaara, Marko Huttula, and Wei Cao:
    Orienting spins in dually doped monolayer MoS2: From one-sided to double-sided doping,
    Chemical Communications, 53, 5428-5431 (2017).
    [DOI: 10.1039/C7CC01560G]

  15. Vasantha Gowda, Bipul Sarma, Risto S. Laitinen, Anna-Carin Larsson, Alexander Ivanov, Dinu Iuga, Perttu Lantto, and Oleg N. Antzutkin:
    Structural Insights into the Polymorphism of Bismuth(III) Di-n-Butyldithiocarbamate by X-Ray Diffraction, Solid-State (13C/15N) CP-MAS NMR, and DFT Calculations,
    Polyhedron, 129, 123-132 (2017).
    [DOI: 10.1016/j.poly.2017.03.018]

  16. Matti Hanni, Perttu Lantto, Jíří Mareš, Michal Repiský, Brian Saam and Juha Vaara:
    Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization,
    Physical Review A, 95, 032509 (2017).
    [DOI: 10.1103/PhysRevA.95.032509]

  17. Marcin Selent, Jonas Nyman, Juho Roukala, Marek Ilczyszyn, Raija Oilunkaniemi, Peter J. Bygrave, Risto Laitinen, Jukka Jokisaari, Graeme M. Day, and Perttu Lantto:
    Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy,
    Chemistry - A European Journal, 23, 5258-5269 (2017).
    [DOI: 10.1002/chem.201604797]
    Inside Back Cover: [DOI: 10.1002/chem.201700348]

  18. Vasantha Gowda, Risto S. Laitinen, Ville-Veikko Telkki, Anna-Carin Larsson, Oleg N. Antzutkin, and Perttu Lantto:
    DFT Calculations in the Assignment of Solid-state NMR: an Unexpected Crystal Structure of a Lanthanum(III) Complex with Dithiocarbamate and Phenantroline,
    Dalton Transactions, 45, 19473-19484 (2016).
    [DOI: 10.1039/C6DT03705D]

  19. Juho Roukala, Simon Orr, John V. Hanna, Juha Vaara, Alexander V. Ivanov, Oleg N. Antzutkin, and Perttu Lantto:
    Experimental and first-principles NMR analysis of Pt(II) complexes with O,O-dialkyldithiophosphate ligands,
    Journal of Physical Chemistry A, 120, 8326-8338 (2016).
    [DOI: 10.1021/acs.jpca.6b09586]

  20. Vasantha Gowda, Bipul Sarma, Sven Öberg, Ville-Veikko Telkki, Anna-Carin Larsson, Perttu Lantto, and Oleg N. Antzutkin:
    Structure Elucidation of an Yttrium Diethyldithiocarbamato-Phenanthroline Complex by X-ray Crystallography, Solid-State NMR, and ab-initio Quantum Chemical Calculations ,
    European Journal of Inorganic Chemistry, 20, 3278-3291 (2016).
    [DOI: 10.1002/ejic.201600059]

  21. Jarkko Vähäkangas, Perttu Lantto, Jiří Mareš, and Juha Vaara:
    Spin Doublet Point Defects in Graphenes: Predictions for ESR and NMR Spectral Parameters,
    Journal of Chemical Theory and Computation, 11, 3746-3754 (2015).
    [DOI: 10.1021/acs.jctc.5b00402]

  22. Jouni Karjalainen, Juha Vaara, Michal Straka, and Perttu Lantto:
    Xenon NMR of liquid crystals confined to cylindrical nanocavities: A simulation study,
    Physical Chemistry Chemical Physics, 17, 7158-7171 (2015).
    [DOI: 10.1039/c4cp04868g]

  23. Juho Roukala, Jianfeng Zhu, Chandan Giri, Kari Rissanen, Perttu Lantto, and Ville-Veikko Telkki:
    Encapsulation of Xenon by a Self-Assembled Fe4L6 Metallo-supramolecular Cage,
    Journal of the American Chemical Society, 137, 2464-2467 (2015).
    [DOI: 10.1021/ja5130176]

  24. Jarkko Vähäkangas, Perttu Lantto, and Juha Vaara:
    Faraday rotation in graphene quantum dots: Interplay of size, perimeter type and functionalization,
    Journal of Physical Chemistry C, 118, 23996-24005 (2014).
    [DOI: 10.1021/jp507892j]

  25. Nergiz Özcan, Jarkko Vähäkangas, Perttu Lantto, and Juha Vaara:
    Characteristic spectral patterns in the carbon-13 nuclear magnetic resonance of hexagonal and crenelated graphene fragments,
    ChemPhysChem, 15 1799-1808 (2014).
    [DOI: 10.1002/cphc.201301184]

  26. Jiří Mareš, Matti hanni, Perttu Lantto, Juhani Lounila, and Juha Vaara:
    Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II),
    Physical Chemistry Chemical Physics, 16, 6916-6924 (2014).
    [DOI: 10.1039/C3CP55522D]

  27. Perttu Lantto, Sanna Kangasvieri, and Juha Vaara:
    Electron correlation and relativistic effects in the secondary NMR isotope shifts of CSe2,
    Physical Chemistry Chemical Physics, 15, 17468-17478 (2013).
    [DOI: 10.1039/C3CP51904J]

  28. Jouni Karjalainen, Juho Lintuvuori, Ville-Veikko Telkki, Perttu Lantto, and Juha Vaara:
    Constant-pressure simulations of Gay-Berne crystalline-liquid phases in cylindrical nanocavities,
    Physical Chemistry Chemical Physics, 15, 14047-14057 (2013).
    [DOI: 10.1039/c3cp51241j]

  29. Jarkko Vähäkangas, Suvi Ikäläinen, Perttu Lantto, and Juha Vaara:
    Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems,
    Physical Chemistry Chemical Physics 15, 4634-4641 (2013).
    [DOI: 10.1039/C3CP44631J]

  30. Perttu Lantto, Sanna Kangasvieri, and Juha Vaara:
    Rovibrational effects on NMR shieldings in a heavy-element system: XeF2,
    Journal of Chemical Physics, 137, 214309:1-10 (2012).
    [DOI: 10.1063/1.4768471]

  31. Perttu Lantto, Stanislav Standara, Sebastian Riedel, Juha Vaara, and Michal Straka:
    Exploring New 129Xe Chemical Shift Ranges in HXeY Compounds: Hydrogen More Relativistic than Xenon,
    Physical Chemistry Chemical Physics, 14, 10944-10952 (2012).
    [DOI: 10.1039/C2CP41240C]

  32. Teemu S. Pennanen, Suvi Ikäläinen, Perttu Lantto, and Juha Vaara:
    Nuclear spin optical rotation and Faraday effect in gaseous and liquid water,
    Journal of Chemical Physics, 136 184502:1-6 (2012).
    [DOI: 10.1063/1.4711957]

  33. Suvi Ikäläinen, Perttu Lantto, and Juha Vaara:
    Fully relativistic calculations of Faraday and nuclear spin-induced optical rotation in xenon,
    Journal of Chemical Theory and Computation, 8, 91-98 (2012).
    [DOI: 10.1021/ct200636m]

  34. Juho Roukala, Alejandro F. Maldonado, Juha Vaara, Gustavo A. Aucar, and Perttu Lantto:
    Relativistic effects on group-12 metal nuclear shieldings,
    Physical Chemistry Chemical Physics, 13, 21016-21025 (2011).
    [DOI: 10.1039/c1cp22043h]

  35. Perttu Lantto, Karol Jackowski, Włodzimierz Makulski, Małgorzata Olejniczak, and Michał Jaszuński:
    NMR shielding constants in PH3, absolute shielding scale and the nuclear magnetic moment of 31P,
    Journal of Physical Chemistry A, 115, 10617-10623 (2011).
    [DOI: 10.1021/jp2052739]

  36. Matti Hanni, Perttu Lantto, and Juha Vaara:
    Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe,
    Physical Chemistry Chemical Physics, 13, 13704-13708 (2011).
    [DOI: 10.1039/C1CP21322A]

  37. Teemu S. Pennanen, Perttu Lantto, Mikko Hakala, and Juha Vaara:
    Nuclear magnetic resonance parameters in water dimer,
    Theoretical Chemistry Accounts, 129, 313 (2011).
    [DOI: 10.1007/s00214-010-0782-y]
    Published in the "Pyykkö Festschrift Issue".

  38. Suvi Ikäläinen, Michael V. Romalis, Perttu Lantto, and Juha Vaara:
    Chemical distinction by nuclear spin optical rotation,
    Physical Review Letters, 105, 153001 (2010).
    [DOI: 10.1103/PhysRevLett.105.153001]

  39. Anu M. Kantola, Perttu Lantto, Juha Vaara, and Jukka Jokisaari:
    Carbon and proton shielding tensors in methyl halides,
    Physical Chemistry Chemical Physics, 12, 2679-2692 (2010).
    [DOI: 10.1039/B923506J]

  40. Suvi Ikäläinen, Perttu Lantto, Pekka Manninen, and Juha Vaara:
    NMR tensors in planar hydrocarbons of increasing size,
    Cover article in Physical Chemistry Chemical Physics, 11, 11404-11414 (2009).
    [DOI: 10.1039/B919860A]

  41. Matti Hanni, Perttu Lantto, and Juha Vaara:
    Pairwise additivity in the nuclear magnetic resonance interactions of atomic xenon,
    Physical Chemistry Chemical Physics, 11, 2485-2496 (2009).
    [DOI: 10.1039/B821907A]

  42. Suvi Ikäläinen, Perttu Lantto, Pekka Manninen, and Juha Vaara:
    Laser-induced nuclear magnetic resonance splitting in hydrocarbons,
    Journal of Chemical Physics, 129, 124102:1-8 (2008).
    [DOI: 10.1063/1.2977741].

  43. Michal Straka, Perttu Lantto, and Juha Vaara:
    Towards Calculations of the 129Xe Chemical Shift in Xe@C60 at Experimental Conditions: Relativity, Correlation, and Dynamics,
    Journal of Physical Chemistry A, 112, 2658-2668 (2008).
    [DOI: 10.1021/jp711674y]

  44. Michal Straka, Perttu Lantto, Markku Räsänen, and Juha Vaara:
    Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: Chemical shifts and nuclear quadrupole couplings in HXeCCH,
    Journal of Chemical Physics, 127, 234314:1-13 (2007).
    [DOI: 10.1063/1.2805389]

  45. Matti Hanni, Perttu Lantto, Miroslav Iliaš, Hans-Jørgen Aagaard Jensen, and Juha Vaara:
    Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer,
    Journal of Chemical Physics, 127, 164313:1-13 (2007).
    [DOI: 10.1063/1.2777143]

  46. Perttu Lantto and Juha Vaara:
    129Xe chemical shift by the perturbational relativistic method: Xenon fluorides,
    Journal of Chemical Physics, 127, 084312:1-9 (2007).
    [DOI: 10.1063/1.2759205].

  47. Teemu S. Pennanen, Perttu Lantto, Atte J. Sillanpää, and Juha Vaara:
    Nuclear magnetic resonance chemical shifts and quadrupole couplings for different hydrogen-bonding cases occurring in liquid water: A computational study,
    Journal of the Pysical Chemistry A, 111, 182-192 (2007).
    [DOI: 10.1021/jp065507w]

  48. Perttu Lantto, Rodolfo H. Romero, Sergio S. Gómez, Gustavo A. Aucar, and Juha Vaara:
    Relativistic heavy-atom effects on heavy-atom nuclear shieldings,

    Journal of Chemical Physics, 125, 184113:1-13 (2006).
    [DOI: 10.1063/1.2378737]

  49. Perttu Lantto and Juha Vaara:
    Calculations of nuclear quadrupole coupling in noble gas - noble metal fluorides: Interplay of relativistic and electron correlation effects,
    Journal of Chemical Physics, 125, 174315:1-7 (2006).
    [DOI: 10.1063/1.2363371]

  50. Pekka Manninen, Kenneth Ruud, Perttu Lantto, and Juha Vaara:
    Leading-order relativistic effects on nuclear magnetic resonance shielding tensors (Vol. 122 p. 114107:1-8, 2005),
    Journal of Chemical Physics, Erratum, 124, 149901:1-2 (2006).
    [DOI: 10.1063/1.2181967]

  51. Giuseppina De Luca, Marcello Longeri, Giuseppe Pileio, and Perttu Lantto:
    NMR spectroscopy investigation of the cooperative nature of the internal rotational motions in acetophenone,
    ChemPhysChem 6, 2086 - 2098 (2005).
    [DOI: 10.1002/cphc.200500134]

  52. Pekka Manninen, Kenneth Ruud, Perttu Lantto, and Juha Vaara:
    Leading-order relativistic effects on nuclear magnetic resonance shielding tensors,
    Journal of Chemical Physics 122, 114107:1-8 (2005).
    [DOI: 10.1063/1.1861872]
    See Erratum Ibid. above Ref. 13.

  53. Matti Hanni, Perttu Lantto, Nino Runeberg, Jukka Jokisaari and Juha Vaara:
    Calculation of binary magnetic properties and potential energy curve in xenon dimer: Second virial coefficient of 129Xe nuclear shielding,
    Journal of Chemical Physics 121, 5908-5919 (2004).
    [DOI: 10.1063/1.1785146]

  54. Teemu S. Pennanen, Juha Vaara, Perttu Lantto, Atte J. Sillanpää, Kari Laasonen, and Jukka Jokisaari:
    Nuclear magnetic shielding and quadrupole coupling tensors in liquid water: A combined molecular dynamics simulation and quantum chemical study,
    Journal of the American Chemical Society 126, 11093-11102 (2004).
    [DOI: 10.1021/ja048049i]

  55. Pekka Manninen, Perttu Lantto, Juha Vaara, and Kenneth Ruud:
    Perturbational ab initio calculations of relativistic corrections
    to nuclear magnetic resonance shielding tensors,
    Journal of Chemical Physics 119, 2623-2637 (2003).
    [DOI: 10.1063/1.1586912]

  56. Perttu Lantto, Juha Vaara, and Trygve Helgaker:
    Spin-spin coupling tensors by density-functional linear response theory
    Journal of Chemical Physics 117, 5998-6009 (2002).
    [DOI: 10.1063/1.1502243]

  57. Perttu Lantto, Juha Vaara, Anu M. Kantola, Ville-Veikko Telkki, Bernd Schimmelpfennig, Kenneth Ruud, and Jukka 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).
    [DOI: 10.1021/ja016537%2b]

  58. Perttu Lantto and Juha Vaara:
    Effect of correlating core orbitals in calculations of nuclear spin-spin couplings,
    Journal of Chemical Physics 114, 5482-5490 (2001).
    [DOI: 10.1063/1.1351881]

  59. Perttu Lantto, Jaakko Kaski, Juha Vaara and Jukka Jokisaari:
    Spin-spin coupling tensors in fluoromethanes,
    Chemistry-A European Journal 6, 1395-1406 (2000).
    [DOI: LINK]

  60. Jaakko Kaski, Perttu Lantto, Tapio T. Rantala, Jyrki Schroderus, Juha Vaara, and Jukka Jokisaari:
    Experimental and theoretical study of the spin-spin coupling tensors in methyl silane,
    Journal of Physical Chemistry A 103, 9669-9677 (1999).
    [DOI: 10.1021/jp9920491]

  61. Jaakko Kaski, Perttu Lantto, Juha Vaara and Jukka 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).
    [DOI: 10.1021/ja972936m]

Other articles


  1. P. Lantto, M. Hanni, and T. S. Pennanen:
    Relativistic and environmental effects on NMR spectral parameters, Chapter for the book: CSC Report on Computational Science in Finland 2006-2007, Eds. A. Sillanpää, J. Fagerholm, S. Kotila, J. Ahokas, P.-L. Forsström, E. Järvinen, A.-M. Sarén, J. Tarus, and E. Vitie (2007 CSC - Scientific Computing Ltd., Finland), pp. 82-85.
    Electronic version at CSC.

Academic theses