Heike Fliegl


Heike

Grants


  • 2018: Network partner in SIU project

  • 2017: AUS Project UNINETT/Sigma2

  • 2015: Kristine Bonnevie fellowship UiO
    Research visit at EPFL Lausanne

  • 2013: Young Research Talent (FRIPRO) grant from The Research Counsil of Norway (NFR)

Research


  • Porphyrin compounds

  • Magnetic properties

  • Magentically induced ring currents in molecules

  • Aromaticity

  • Hydrogen bonds

  • Response theory

  • Spectroscopy, UV, NMR, IR, CD, ECD

  • Chirality

  • Visualization

  • Digitalization of materials

Streamline animation of the magnetically induced current density in trans porphyrin.

Projects


Team


Chandan Kumar

chandan

PhD student

Chandan was funded by my NFR project. The title of his thesis is:
Efficient calculations of magnetic and electric response properties for ground and excited states.
He was working on:

  • Linear scaling methods

  • NMR shielding tensors

  • Magnetically induced ring currents

  • Magnetically induced ring currents for excited states

Dr. Maria Dimitrova

maria

former PhD student

Maria was a shared PhD student with Prof. Sundholm and worked at the University of Helsinki. She was also a fellow of the Centre for Advanced Studies (CAS) and worked partly in Oslo. She defended her thesis in September 2019 with the grade "excellent". Her thesis was considered as outstanding by the evaluation commitee.
She was working on:

  • Molecules in strong magnetic fields

  • Magnetically induced ring currents

  • Visualization

Publications


    2019

  1. R. Nozawa, J. Kim, J. Oh, A. Lamping, Y. Wang, S. Shimizu, I. Hisaki, T. Kowalczyk, H. Fliegl, D. Kim, H. Shinokubo
    Three-dimensional aromaticity in an antiaromatic cyclophane
    Nature Communications, 10, 3576, (2019)
    Highlighted in Synfacts 2019

  2. I. Benkyi, E. Tapavicza, H. Fliegl and D. Sundholm
    Calculation of vibrationally resolved absoprtion spectra of acenes and pyrene
    Phys. Chem. Chem. Phys., 21, 21094, (2019)

  3. C-M. Suomivuori, H. Fliegl, E. B. Starikov, T. S. Balaban, V. R. I. Kaila and D. Sundholm
    Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I
    Phys. Chem. Chem. Phys., 21, 6851, (2019)
    HOT TOPIC paper 2019

  4. A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M. Angeles Medrano, A. Gomez Quiroga and M. Swart
    Four-Component Relativistic 31P NMR Calculations for trans Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations
    Dalton Transactions, 48, 8076, (2019)

  5. H. Omori, S. Hiroto, Y. Takeda, H. Fliegl, S. Minakata and H. Shinokubo
    Ni(II) 10-Phosphacorrole: A Porphyrin Analogue Containing Phosphorus at the Meso Position
    J. Am. Chem. Soc., 141, 4800, (2019)


  6. 2018

  7. R. R. Valiev, H. Fliegl and D. Sundholm,
    Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins
    Phys. Chem. Chem. Phys., 20, 17705, (2018)
    HOT TOPIC paper 2018

  8. A. Nishiyama, M. Fukuda, S. Mori, K. Furukawa, H. Fliegl, H. Furuta and S. Shimizu,
    First Rational Synthesis of Antiaromatic 5,15-Dioxaporphyrin and Its β,β-Linked Dimer Formation upon Oxidation
    Angew. Chem. Int. Ed., published online, (2018) doi:10.1002/anie.201804648


  9. R. R. Valiev, I. Benkyi, Y. Konyshev, H. Fliegl and D. Sundholm,
    Computational studies of aromatic and photophysical properties of expanded porphyrins
    J. Phys. Chem. A, 122, 4756, (2018)
  10. C. Kumar, H. Fliegl, F. Jensen, A. M. Teale, S. Reine and T. Kjærgaard,
    Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method
    Int. J. Quantum. Chem., in press, (2018)
  11. L. N. Wirz, M. Dimitrova, H. Fliegl and D. Sundholm,
    Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes
    J. Phys. Chem. Lett., 9, 1627, (2018)

  12. H. Fliegl, R. R. Valiev, F. Pichierri and D. Sundholm,
    Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds,
    Chem. Modell., 14, 1, (2018), DOI: 10.1039/9781788010719-00001
    chapter 1


  13. 2017

  14. R. R. Valiev, H. Fliegl and D. Sundholm,
    Optical and magnetic properties of antiaromatic porphyrinoids,
    Phys. Chem. Chem. Phys., 19, 25979, (2017)

  15. C. Kumar, H. Fliegl and D. Sundholm,
    The Relation Between Ring Currents and Hydrogentation Enthalpies for Assessing the Degree of Aromaticity,
    J. Phys. Chem. A, 121, 7282, (2017)

  16. R. R. Valiev, H. Fliegl and D. Sundholm,
    Closed-shell paramagnetic porphyrinoids,
    Chem. Comm., 53, 9866, (2017)

  17. M. Dimitrova, H. Fliegl and D. Sundholm,
    The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes,
    Phys. Chem. Chem. Phys., 19, 20213, (2017)

  18. V. Molina, M. Rauhalahti, J. Hurtado, H. Fliegl, D. Sundholm and A. Munos-Castro,
    Aromaticity introduced by antiferromagnetic ligand mediated metal-metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6],
    Inorg. chem. Front., 4, 986, (2017)


  19. 2016

  20. C. Kumar, T. Kjærgaard, T. Helgaker and H. Fliegl,
    Nuclei-selected atomic orbital response theory formulation of NMR shielding tensors using density-fitting
    J. Chem. Phys., 145, 234108, (2016)

  21. H. Fliegl, J. Jusélius and D. Sundholm,
    Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities
    J. Phys. Chem. A, 120, 5658, (2016)

  22. D. Sundholm, H. Fliegl and R. J. F. Berger,
    Advanced Review: Calculations of magnetically induced current densities - Theory and Applications
    Wiley Interdisciplinary Reviews (WIREs), 6, 639, (2016)
    Cover page

  23. D. Sundholm, R. J. F. Berger and H. Fliegl,
    Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings,
    Phys. Chem. Chem. Phys., 18, 15934, (2016)

  24. I. Benkyi, H. Fliegl, R. R. Valiev and D. Sundholm,
    New Insights on Aromatic Pathways of Carbachlorins and Carbaporphyrins Based on Calculations of Magnetically Induced Current Densities
    Phys. Chem. Chem. Phys., 18, 11932, (2016)

  25. H. Fliegl, Z-Q. You, C-P. Hsu and D. Sundholm,
    The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge-transfer Excitons
    J. Chin. Chem. Soc., 63, 20, (2016)

  26. D. Du, D. Sundholm and H. Fliegl,
    Evaluating Shielding-Based Ring-Current Models by Using the Gauge-Including Magnetically Induced Current Method
    J. Chin. Chem. Soc., 63, 93, (2016)


  27. 2015

  28. R. R. Valiev, H. Fliegl and D. Sundholm,
    Predicting the Degree of Aromaticity of Novel Carbaporphyrinoids
    Phys. Chem. Chem. Phys, 17, 14215, (2015)

  29. M. Anelli, D. Jonsson, H. Fliegl and K. Ruud,
    The origin dependence of the material constants: the permittivity and the inverse permeability
    Mol. Phys. 113, 1899, (2015)

  30. R. R. Valiev, H. Fliegl and D. Sundholm,
    Aromatic Pathways in Carbathiaporphyrins
    J. Phys. Chem. A, 119, 1201, (2015)

  31. H. Fliegl, F. Pichierri and D. Sundholm,
    Antiaromatic Character of 16 π Electron Octaethylporphyrins: Magnetically Induced Ring Currents from DFT-GIMIC Calculations
    J. Phys. Chem. A, 119, 2344, (2015)

  32. B. Mennucci, O. Eisenstein, H. Fliegl, K. H. Hopmann, T. Helgaker and K. Ruud,
    Editorial: FemEx–female excellence in theoretical and computational chemistry
    Int. J. Quantum Chem., 115, 1195, (2015)


  33. 2014

  34. J. H. Aasheim, H. Fliegl, E. Uggerud, T. Bonge-Hansen and O. Eisenstein,
    Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold
    New. J. Chem., 38, 5975, (2014)

  35. R. R. Valiev, H. Fliegl and D. Sundholm,
    The aromatic character of thienopyrrole modified 20π-electron porphyrinoids
    Phys. Chem. Chem. Phys., 16, 11010, (2014)

  36. M. Hennum, H. Fliegl, L. Gundersen and O. Eisenstein
    Mechanistic insights on the stereoselective nulecophilic 1,2-addition to sulfinyl imines
    J. Org. Chem., 79, 2514, (2014)

  37. Y. Li, K. C. Mondal, P. Stollberg, H. Zhu, H. W. Roesky, R. Herbst-Irmer, D. Stalke and H. Fliegl,
    Unusual formation of a N-heterocyclic germylene via homolytic cleavage of a C–C bond
    Chem. Commun. 50, 3356 (2014)

  38. H. Fliegl and D. Sundholm,
    Coupled-cluster calculations of the lowest 0--0 bands of the electronic excitation spectrum of naphthalene
    Phys. Chem. Chem. Phys.,16, 9859, (2014)

  39. K. Aidas, C. Angeli, K. L. Bak, V. Bakken, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekström, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier C. Hättig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I-M. Høyvik, M-F. Iozzi, B. Jansik, H-J. Aa. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, J. Kongsted, H. Koch, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sánches de Merás, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thøgersen, O. Vahtras, M. A.Watson, D. J. D. Wilson, M. Ziolkowski, H. Ågren
    The DALTON quantum chemistry program system
    Wiley Interdisciplinary Reviews,4, 269, (2014)

  40. H. Fliegl,
    Highlight: New insights on porphyrinoid compounds through studies of gauge-including magnetically induced current densities
    CTCC Annual Report (2014)


  41. 2013

  42. J. Hey, D. Leusser, D. Kratzert, H. Fliegl, J. M. Dieterich, R. A. Mata and D. Stalke
    Heteroaromaticity approached by charge density investigations and electronic structure calculations
    Phys. Chem. Chem. Phys., 15, 20600, (2013)

  43. Z. Badri, S. Pathak, H. Fliegl, P. Rashidi-Ranjbar, R. Bast, R. Marek, C. Foroutan-Nejad and K. Ruud,
    All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
    J. Chem. Theory Comput., 9, 4789, (2013)

  44. E. I. Tellgren and H. Fliegl,
    Non-perturbative treatment of molecules in linear magnetic fields: calculation of anapole susceptibilities
    J. Chem. Phys., 139, 164118, (2013)

  45. R. R. Valiev, H. Fliegl and D. Sundholm,
    Insights into magnetically induced current pathways and optical properties of isophlorins
    J. Phys. Chem. A, 117, 9062, (2013)
  46. H. Fliegl, N. Öczan, R. Mera-Adasme, F. Pichierri, J. Jusélius and D. Sundholm,
    Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character
    Mol. Phys., 111, 1364, (2013)


  47. 2012

  48. M. Kaipio, M. Patzschke, H. Fliegl, F. Pichierri and D. Sundholm,
    The effect of fluorine substitution on the aromaticity of polycyclic hydrocarbons
    J. Phys. Chem. A, 116, 10257, (2012)

  49. H. Fliegl and D. Sundholm,
    Aromatic pathways in porphins, chlorins and bacteriochlorins
    J. Org. Chem., 77, 3408, (2012)


  50. 2011

  51. H. Fliegl, D. Sundholm and F. Pichierri,
    Aromatic Pathways in Mono- and Bisphosphorous Singly Twisted [28] and [30]Hexaphyrins
    Phys. Chem. Chem. Phys., 13, 20659, (2011)

  52. H. Fliegl, S. Taubert, O. Lehtonen and D. Sundholm,
    Perspective: The gauge including magnetically induced current method (GIMIC)
    Phys. Chem. Chem. Phys., 13, 20500, (2011)

  53. H. Fliegl, O. Lehtonen, Y-C. Lin, M. Patzschke and D. Sundholm,
    Theoretical investigation of photoelectron spectra and the magnetically induced current densities in ring-shaped transition metal oxides
    Theor. Chem. Acc., 129, 701, (2011)

  54. H. Fliegl, O. Lehtonen, D. Sundholm and V. R. I. Kaila,
    Hydrogen-bond strengths by magnetically induced currents
    Phys. Chem. Chem. Phys., 13, 434, (2011)


  55. 2010

  56. V. A. Soloshonok, T. Ono, H. Ueki, N. Vanthuyne, T. S. Balaban, J. Bürck, H. Fliegl, W. Klopper, J.-V. Naubron, T. T. Bui, A. F. Drake and C. Roussel,
    Ridge-tile-like chiral topology: Synthesis, resolution and complete chiroptical characterization of enantiomers of edge-sharing binuclear square planar complexes of Ni(II) bearing achiral ligands
    J. Am. Chem. Soc., 132, 10477, (2010)

  57. H. Fliegl, D. Sundholm, S. Taubert and F. Pichierri ,
    Aromatic Pathways in Twisted Hexaphyrins
    J. Phys. Chem. A, 114, 7153, (2010)

  58. H. Fliegl and D. Sundholm,
    Investigation on magnetically induced ring currents in hydrocarbon molecules
    Kemiauutiset, Helsingin yliopiston kemian laitoksen verkkolehti, january (2010)


  59. 2009

  60. H. Fliegl, D. Sundholm, S. Taubert, J. Jusélius and W. Klopper,
    Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic and Nonaromatic Hydrocarbons
    J. Phys. Chem. A, 113, 8668, (2009)

  61. F. Schramm, V. Meded, H. Fliegl, K. Fink, O. Fuhr, Z. Qu, W. Klopper, S. Finn, T. E. Keyes, and M. Ruben,
    Expanding the coordination cage: A ruthenium (II)-polypyridine complex exhibiting extremely high room temperature quantum yields
    Inorg. Chem., 48, 5677, (2009)

  62. H. Fliegl, K. Fink,W. Klopper, C. E. Anson, A. K. Powell, and R. Clérac,
    Ab initio study of the magnetic exchange coupling constants of a structural model [CaMnIII3 MnII] of the oxygen evolving center in photosystem II
    Phys. Chem. Chem. Phys., 11, 3900, (2009)


  63. 2008

  64. S. Taubert, D. Sundholm, J. Jusélius, W. Klopper and H. Fliegl,
    Calculation of magnetically induced currents in hydrocarbon nanorings
    J. Phys. Chem. A, 112, 13584,(2008)


  65. 2006

  66. H. Fliegl
    Coupled-Cluster-R12 methods with auxiliary basis functions
    PhD thesis, Universitätsverlag Karlsruhe, ISBN-13: 978-3-86644-061-6, (2006)

  67. H. Fliegl, A. Glöß, O. Welz, M. Olzmann, W. Klopper,
    Accurate computational determination of the electronic binding energy of the SO3•H2O complex
    J. Chem. Phys., 125, 054312, (2006)

  68. H. Fliegl, C. Hättig,W. Klopper,
    Inclusion of the (T) Triples Correction into the Linear-r12 Corrected Coupled-cluster Model CCSD(R12)
    Int. J. Quantum Chem., 106, 2306, (2006)

  69. H. Fliegl, C. Hättig,W. Klopper,
    Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies
    J. Chem. Phys., 124, 044112, (2006)


  70. 2005

  71. H. Fliegl, C. Hättig,W. Klopper,
    Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model
    J. Chem. Phys., 122, 84107, (2005)


  72. 2003

  73. H. Fliegl, A. Köhn, C. Hättig and R. Ahlrichs,
    Ab Initio Calculation of the Vibrational and Electronic Spectra of trans- and cis-Azobenzene
    J. Am. Chem. Soc., 125, 9821, (2003)

Contact


Present affiliation

Karlsruhe Institute of Technology (KIT),
Institute of Nanotechnology (INT)

Nanoscale and Biomolecular Simulation

Former affiliations

Hylleraas Centre for Quantum Molecular Sciences (former Centre for Theoretical and Computational Chemistry, CTCC), University of Oslo, Norway
Hylleraas Centre

University of Helsinki, Department of Chemistry,
Laboratory for Instruction in Swedish

Karlsruhe Institute of Technology (KIT),
Division for Theoretical Chemistry

© 2018 Heike Fliegl.