Latest update: 11 Sep 2011

My Research

My main research interests include applications of computational (quantum) chemistry within the following overlapping fields of study:

• Metalloproteins in general,
  cytochrome c oxidase in particular
• Metal clusters, inorganic clusters, fullerenes,
  and aesthetically pleasing new species
• The concept of aromaticity in general,
  magnetically induced currents in particular
• Natural sciences in general, any personally interesting topics in particular

Publications

: A-5889-2009

1. M.P. Johansson, M.R.A. Blomberg, D. Sundholm, M. Wikström, "Change in electron and spin density upon electron transfer to haem", Biochim. Biophys. Acta – Bioenergetics 1553 (2002) 183–187.
   Abstract Full text
2. M.P. Johansson, D. Sundholm, G. Gerfen, M. Wikström, "The Spin Distribution in Low-Spin Iron Porphyrins", J. Am. Chem. Soc. 124 (2002) 11771–11780.
   Abstract Full text Supp info (coordinates)
3. A. Lilienkampf, M.P. Johansson, K. Wähälä, "(Z)-1-Aryl-1-haloalkenes as Intermediates in the Vilsmeier Haloformylation of Aryl Ketones", Org. Lett. 5 (2003) 3387–3390.
   Abstract Full text
4. M.P. Johansson, D. Sundholm, "Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study", J. Chem. Phys. 120 (2004) 3229–3236.
   Abstract Full text Supp info (coordinates)
5. J. Autschbach, B.A. Hess, M.P. Johansson, J. Neugebauer, M. Patzschke, P. Pyykkö, M. Reiher, D. Sundholm, "Properties of WAu₁₂", Phys. Chem. Chem. Phys. 6 (2004) 11–22.
   Abstract Full text
6. M.P. Johansson, D. Sundholm, J. Vaara, "Au₃₂: A 24-Carat Golden Fullerene", Angew. Chem. Int. Ed. 43 (2004) 2678–2681; Angew. Chem. 116 (2004) 2732–2735.
   Abstract Full text Supp info (coordinates) Press release C&EN News
7. M.P. Johansson, P. Pyykkö, "The importance of being tetrahedral: the cadmium pyramids Cd_N; N = 4, 10, 20, 35 and 56", Phys. Chem. Chem. Phys. 6 (2004) 2907–2909.
   Abstract Full text Supp info (coordinates)
8. M.P. Johansson, J. Jusélius, "Arsole Aromaticity Revisited", Lett. Org. Chem. 2 (2005) 469–474.
   Abstract Full text
9. M.P. Johansson, J. Jusélius, D. Sundholm, "Sphere Currents of Buckminsterfullerene", Angew. Chem. Int. Ed. 44 (2005) 1843–1846; Angew. Chem. 117 (2005) 1877–1880.
   Abstract Full text Supp info (figures and details)
10. M.P. Johansson, V.R.I. Kaila, L. Laakkonen, "Charge parameterization of the metal centers in cytochrome c oxidase", J. Comput. Chem. 29 (2008) 753–767.
    Abstract Full text Supp info (figures, AMBER charges, CHARMM topology files)
11. A. Jasaitis, M.P. Johansson, M. Wikström, M.H. Vos, M.I. Verkhovsky, "Nanosecond electron tunneling between the hemes in cytochrome bo₃", Proc. Natl. Acad. Sci. 104 (2007) 20811–20814.
    Abstract Full text Commentary by D.N. Beratan & I.A. Balabin
12. M.P. Johansson, A. Lechtken, D. Schooss, M.M. Kappes, F. Furche, "The 2D–3D transition of gold cluster anions resolved", Phys. Rev. A 77 (2008) 053202/1–7.
    Abstract Full text Supp info (details and coords)
13. T.I. Pajunen, M.P. Johansson, T. Hase, A. Hopia, "Autoxidation of Conjugated Linoleic Acid Methyl Ester in the Presence of α-Tocopherol: The Hydroperoxide Pathway", Lipids 43 (2008) 599–610.
    Abstract Full text Best Paper in Lipid Oxidation and Quality Award 2009
14. M.P. Johansson, J. Olsen, "Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment", J. Chem. Theory Comput. 4 (2008) 1460–1471.
    Abstract Full text Supp info (details and coords)
15. M.P. Johansson, "On the Strong Ring Currents in B₂₀ and Neighboring Boron Toroids", J. Phys. Chem. C 113 (2009) 524–530.
    Abstract Full text Supp info (details and coords)
16. C.B. Madsen, L.B. Madsen, S.S. Viftrup, M.P. Johansson, T.B. Poulsen, L. Holmegaard, V. Kumarappan, K.A. Jørgensen, H. Stapelfeldt, "Manipulating the Torsion of Molecules by Strong Laser Pulses", Phys. Rev. Lett. 102 (2009) 073007/1–4.
    Abstract Full text arXiv
17. V.R.I. Kaila, M.P. Johansson, D. Sundholm, L. Laakkonen, M. Wikström, "The chemistry of the Cu_B site in cytochrome c oxidase and the importance of its unique His–Tyr bond", Biochim. Biophys. Acta – Bioenergetics 1787 (2009) 221–233.
    Abstract Full text
18. M.P. Johansson, J. Vaara, D. Sundholm, "Exploring the Stability of Golden Fullerenes", J. Phys. Chem. C 112 (2008) 19311–19315.
    Abstract Full text Supp info (coords)
19. B. Jansík, S. Høst, M.P. Johansson, J. Olsen, P. Jørgensen, T. Helgaker, "Robust and Reliable Multilevel Minimization of the Kohn–Sham Energy", J. Chem. Theory Comput. 5 (2009) 1027–1032.
    Abstract Full text
20. R. Send, D. Sundholm, M.P. Johansson, F. Pawlowski, "Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases", J. Chem. Theory Comput. 5 (2009) 2401–2414.
    Abstract Full text
21. B. Jansík, S. Høst, M.P. Johansson, J. Olsen, P. Jørgensen, T. Helgaker, "A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree–Fock/Kohn–Sham energy", Phys. Chem. Chem. Phys. 11 (2009) 5805–5813.
    Abstract Full text
22. C.B. Madsen, L.B. Madsen, S.S. Viftrup, M.P. Johansson, T.B. Poulsen, L. Holmegaard, V. Kumarappan, K.A. Jørgensen, H. Stapelfeldt, "A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules", J. Chem. Phys. 130 (2009) 234310/1–9.
    Abstract Full text arXiv
23. O. Lehtonen, D. Sundholm, R. Send, M.P. Johansson, "Coupled-Cluster and Density Functional Theory Studies of the Electronic Excitation Spectra of trans-1,3-butadiene and trans-2-propeniminium", J. Chem. Phys. 131 (2009) 024301/1–13.
    Abstract Full text
24. M.P. Johansson, M. Patzschke, "Fixing the chirality and trapping the transition state of helicene with atomic metal glue", Chem. Eur. J. 15 (2009) 13210–13218.
    Abstract Full text
25. M.P. Johansson, P. Pyykkö, "WAu₁₂(CO)₁₂?", Chem. Commun. 46 (2010) 3762–3764.
    Abstract Full text
26. V.R.I. Kaila, M.P. Johansson, D. Sundholm, M. Wikström, "Interheme electron tunneling in cytochrome c oxidase", Proc. Natl. Acad. Sci. 107 (2010) 21470–21475.
    Abstract Full text
27. M.P. Johansson, M. Swart, "Magnetizabilities at self-interaction corrected density functional theory level", J. Chem. Theory Comput. 6 (2010) 3302–3311.
    Abstract Full text
28. M.P. Johansson, M. Swart, "Subtle effects control the polymerisation mechanism in α-diimine iron catalysts", Dalton Trans. 40 (2011) 8419–8428.
    Full text
29. M.P. Johansson, "Quantum chemical studies of the ground states of the metal centres in haem-copper oxidases" (mini-review), Curr. Inorg. Chem. (accepted)

Theses

• Pro gradu (Master's thesis), "Densitetsfunktionalteoretisk studie av elektronstrukturen i häm a" (2002). Referat Hela gradun (6 MB)
• Ph.D. thesis, "A quantum chemical investigation of the metal centres in cytochrome c oxidase" (2007). Summary part of thesis (2 MB)

Book Chapters

• M.P. Johansson, V.R.I. Kaila, D. Sundholm, "Ab initio, density functional theory, and semi-empirical calculations", In Biomolecular simulations: methods and protocols, E. Salonen, L. Monticelli (Eds.) (in production)

Other, Non-Refereed Articles

• M. Johansson, D. Sundholm, "On the electronic structure of heme", In CSC Report on Scientific Computing 2001–2003 (2003) 85–88.
  Full text (CSC web)
• M. Johansson, D. Sundholm, "Kultaa palleroina", Tietoyhteys 1/2005 (2005) 16–18.
  Full text (CSC web)
• L. Laakkonen, M. Johansson, "Parameters for classical calculations on cytochrome c oxidase", In CSC Report on Scientific Computing 2004–2005 (2005) 123–127.
  Full text (CSC web)
• M. Johansson, "Tiny golden spheres", CSCnews 1/2006 (2006) 20–22.
  Full text (CSC web)

Talks

• "Electron Densities in the Haems of Cytochrome c Oxidase", MOLPROP Second Network Coordination Meeting, Copenhagen, Denmark, January 26^th, 2002.
• "Au₃₂: A 24-Carat Golden Fullerene", Electronic Structure Simulations of Nanostructures (ESSN-2004), Jyväskylä, Finland, June 18^th, 2004. Slides (PDF)
• "A stepwise atomic, valence-molecular, and full-molecular optimization of the SCF energy", Nordic Centre of Excellence in Computational Chemistry Autumn Meeting, Kongsvinger, Norway, November 7^th, 2008.
• "High-Energy Electron Diffraction for Structural Investigations on Silicon Nanoparticles", Nanostructures in Silica (NaiS'09), Saariselkä, Finland, September 7^th, 2009.
• "A vibrational electron-shovel mechanism for charge transfer between haems a and a₃", Modeling Interactions in Biomolecules IV (MIB '09), Hrubá Skála, Czech Republic, September 18^th, 2009.
• "Correlation of metal spin-state in iron catalysts", HPC-Europa2 Transnational Access Meeting 2010, Espoo, Finland, June 17^th, 2010.
• "Inter-haem electron transfer in cytochrome c oxidase", 5^th Theoretical Biophysics International Symposium (TheoBio 2011), Funchal, Madeira, June 9^th, 2011.
• "The effect of mutations and the protein environment on the UV/VIS spectra of copper-protein active sites: A DFT study", Excited states and non-adiabatic processes in complex systems, Sant Feliu de Guíxols, Spain, July 27^th, 2011.
• "Electronic spectra of copper-proteins: The effect of mutations", 14^th International Density Functional Theory Conference (DFT 2011), Athens, Greece, August 31^st, 2011.

Poster Presentations

• U. Hannélius, M. Johansson, H. Metsälä, "Aspirin",
  • Svenska kemen, Helsingfors universitet, 1996–2010.
• M. Ekholm, H. Konschin, M. Johansson, D. Sundholm, "Quantum Chemical Calculations on the Active Site of Acetylcholine- and Butyrylcholinesterase",
  • WATOC '99, London, United Kingdom, 1999.
• M.P. Johansson, M. Wikström, D. Sundholm, "Change in Electron and Spin Density Upon Electron Transfer to Haem a",
  • Finnish Symposium on Quantum Chemistry, Kuusamo, Finland, June 12^th–13^th, 2001. poster (PDF)
• M.P. Johansson, D. Sundholm, M. Wikström, "Electron Densities in Haems of the Respiratory System",
  • European Summer School in Quantum Chemistry (ESQC-01), Tjörnarp, Sweden, August 25^th, 2001.
• M.P. Johansson, D. Sundholm, G. Gerfen, M. Wikström, "Spin densities of low-spin haems",
  • 7^th Sostrup Summer School, Himmelbjerget, Denmark, July 6^th, 2002.
  • Quantum BioInorganic Chemistry, QBIC-2, Örenäs, Sweden, July 27^th, 2002.
• M.P. Johansson, D. Sundholm, G. Gerfen, M. Wikström, "The spin distribution in low-spin haem",
  • WATOC'02, Lugano, Switzerland, August 8^th, 2002. poster (PDF)
• M.P. Johansson, "Spin and charge distribution in iron porphyrin models: DFT vs CC2",
  • XI^th International Congress of Quantum Chemistry (ICQC 2003), Bonn, Germany, July 21^st, 2003.
  • Density Functional Theory 2003, Brussels, Belgium, September 9^th, 2003. poster (PDF)
• M.P. Johansson, M. Patzschke, P. Pyykkö, "Bonding in WAu₁₂",
  • Relativistic Effects in Heavy-Element Chemistry (REHE 2003), Berlin, Germany, July 29^th, 2003. poster (PDF)
• M.P. Johansson, D. Sundholm, J. Vaara, "Golden fullerenes",
  • Molecular Quantum Mechanics, Cambdridge, United Kingdom, July 26^th, 2004.
• M. Patzschke, M.P. Johansson, P. Manninen, "Ni₁₂As₂₀: The Aromatic Deshielding Ball",
  • Winter School in Theoretical Chemistry 2004, Helsinki, Finland, December 14^th, 2004.
• M.P. Johansson, D. Sundholm, J. Jusélius, J. Vaara, "Sphere currents in fullerenes",
  • Computational Tools for Molecules, Clusters and Nanostructures, Karlsruhe, Germany, January 24^th, 2005.
  • Symposium on Size Selected Clusters (S3C 2005), Brand, Austria, March 2^nd, 2005. poster (PDF)
• M.P. Johansson, J. Vaara, D. Sundholm, "On the aromaticity of small boron and gold clusters",
  • Density Functional Theory 2005, Geneva, Switzerland, September 14^th, 2005.
• M.P. Johansson, "Vibrations of the coupled haems of cytochrome c oxidase",
  • XII^th International Congress of Quantum Chemistry (ICQC 2006), Kyoto, Japan, May 25^th, 2006. poster (PDF)
• M.P. Johansson, F. Furche, "TPSS – A Functional for the Aurophilic Attraction",
  • Density Functional Theory 2007, Amsterdam, The Netherlands, August 27^th, 2007.
• V.R.I. Kaila, M.P. Johansson, D. Sundholm, L. Laakkonen, M. Wikström, "The Chemistry of the Cu_B Site in Cytochrome c Oxidase",
  • Density Functional Theory 2007, Amsterdam, The Netherlands, August 27^th, 2007.
• M.P. Johansson, "On the high aromaticity of B₂₀ and neighbouring boron toroids",
  • XIII^th International Congress of Quantum Chemistry (ICQC 2009), Helsinki, Finland, June 23^rd, 2009. poster (PDF)
• M. Patzschke, M.P. Johansson, "Fixing the chirality and trapping the transition state of helicene with atomic metal glue",
  • XIII^th International Congress of Quantum Chemistry (ICQC 2009), Helsinki, Finland, June 23^rd, 2009.
  • 7^th Congress on Electronic Structure: Principles and Applications (ESPA 2010), Oviedo, Spain, June 30^th, 2010.
• M.P. Johansson, M. Swart, "Magnetisabilities at SIC-DFT level",
  • IX Girona Seminar, Girona, Spain, July 5^th, 2010.
• M.P. Johansson, M.Swart, "Modelling the polymerisation mechanism of α-diimine iron catalysts",
  • WATOC 2011, Santiago de Compostela, Spain, July 17^th, 2011.

Finally, a pretty picture (made with gOpenMol):

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