print logo

Heike Fliegl

Image of Heike Fliegl
Norwegian version of this page
Phone +47-22845923
Room V 234 A
Username
Visiting address Sem Sælandsvei 26 Kjemibygningen 0371 OSLO
Postal address Postboks 1033 Blindern 0315 OSLO
Other affiliations Department of Chemistry

Grants and awards

  • 2015 Kristine Bonnevie fellowship (UiO)
  • 2013 Young Research Talent (FRIPRO) grant from The Research Counsil of Norway (NFR)

Research

  • Magnetic properties                                              
  • Magnetically induced ring currents                       
  • Aromaticity
  • Response theory
  • Chirality
  • Hydrogen bonds
  • Spectroscopy

Team      Activities      Publications with links

 

 

Publications

D. Sundholm, H. Fliegl and R. J. F. Berger, 

Advanced Review: Calculations of magnetically induced current densities: theory and applications

Wiley Interdisciplinary Reviews (WIREs), (2016) - (Cover)

 

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)

 

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)

  • Dimitrova, Maria; Fliegl, Heike & Sundholm, Dage (2017). The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  19, s 20213- 20221 . doi: 10.1039/C7CP02964K
  • Kumar, Chandan; Fliegl, Heike & Sundholm, Dage (2017). The Relation Between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity. Journal of Physical Chemistry A.  ISSN 1089-5639. . doi: 10.1021/acs.jpca.7b07607
  • Molina, Vanessa; Rauhalahti, Markus; Hurtado, John; Fliegl, Heike; Sundholm, Dage & Munoz-Castro, Alvaro (2017). Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]. Inorganic Chemistry Frontiers.  ISSN 2052-1553.  4, s 986- 993 . doi: 10.1039/c7qi00023e
  • Valiev, Rashid R.; Fliegl, Heike & Sundholm, Dage (2017). Closed-shell paramagnetic porphyrinoids. Chemical Communications.  ISSN 1359-7345.  53, s 9866- 9869 . doi: 10.1039/C7CC05232D
  • Valiev, Rashid R.; Fliegl, Heike & Sundholm, Dage (2017). Optical and magnetic properties of antiaromatic porphyrinoids. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076. . doi: 10.1039/C7CP05460B
  • Benkyi, Isaac; Fliegl, Heike; Valiev, Rashid R. & Sundholm, Dage (2016). New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  18(17), s 11932- 11941 . doi: 10.1039/c5cp06987d
  • Du, Dou; Sundholm, Dage & Fliegl, Heike (2016). Evaluating Shielding-Based Ring-Current Models by Using the Gauge-Including Magnetically Induced Current Method. Journal of the Chinese Chemical Society (Taipei).  ISSN 0009-4536.  63(1), s 93- 100 . doi: 10.1002/jccs.201500027
  • Fliegl, Heike; Juselius, Jonas & Sundholm, Dage (2016). Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities. Journal of Physical Chemistry A.  ISSN 1089-5639.  120(28), s 5658- 5664 . doi: 10.1021/acs.jpca.6b03950
  • Fliegl, Heike; You, Zhi-Qiang; Hsu, Chao-Ping & Sundholm, Dage (2016). The excitation spectra of naphthalene dimers: Frenkel and charge-transfer excitons. Journal of the Chinese Chemical Society (Taipei).  ISSN 0009-4536.  63(1), s 20- 32 . doi: 10.1002/jccs.201500368
  • Kumar, Chandan; Kjærgaard, Thomas; Helgaker, Trygve & Fliegl, Heike (2016). Nuclei-selected atomic orbital response theory formulation of NMR shielding tensors using density-fitting. Journal of Chemical Physics.  ISSN 0021-9606.  145 . doi: 10.1063/1.4972212
  • Sundholm, Dage; Berger, Raphael Johann Friedrich & Fliegl, Heike (2016). Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  18(23), s 15934- 15942 . doi: 10.1039/c6cp01968d
  • Sundholm, Dage; Fliegl, Heike & Berger, Raphael J.F. (2016). Calculations of magnetically induced current densities: theory and applications. Wiley Interdisciplinary Reviews. Computational Molecular Science.  ISSN 1759-0876.  6(6), s 639- 678 . doi: 10.1002/wcms.1270
  • Anelli, Marco; Jonsson, Dan Johan; Fliegl, Heike & Ruud, Kenneth (2015). The origin dependence of the material constants: the permittivity and the inverse permeability. Molecular Physics.  ISSN 0026-8976.  113(13-14), s 1899- 1913 . doi: 10.1080/00268976.2015.1021728 Full text in Research Archive
  • Valiev, Rashid R.; Fliegl, Heike & Sundholm, Dage (2015). Predicting the degree of aromaticity of novel carbaporphyrinoids. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  17(21), s 14215- 14222 . doi: 10.1039/c5cp01306b
  • Valiev, Rashid; Fliegl, Heike & Sundholm, Dage (2015). Aromatic Pathways in Carbathiaporphyrins. Journal of Physical Chemistry A.  ISSN 1089-5639.  119(7), s 1201- 1207 . doi: 10.1021/jp5120652
  • Aasheim, Jens Harald; Fliegl, Heike; Uggerud, Einar; Bonge-Hansen, Tore & Eisenstein, Odile (2014). Stereoselectivity through a network of non-classical CH weak interactions: A prospective study of a bicyclic organocatalytic scaffold. New Journal of Chemistry.  ISSN 1144-0546.  38(12), s 5975- 5982 . doi: 10.1039/c4nj01460j
  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin & Ågren, Hans (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science.  ISSN 1759-0876.  4(3), s 269- 284 . doi: 10.1002/wcms.1172 Full text in Research Archive
  • Fliegl, Heike; Pichierri, Fabio & Sundholm, Dage (2014). Antiaromatic Character of 16 π Electron Octaethylporphyrins: Magnetically Induced Ring Currents from DFT-GIMIC Calculations. Journal of Physical Chemistry A.  ISSN 1089-5639.  119(11), s 2344- 2350 . doi: 10.1021/jp5067549
  • Fliegl, Heike & Sundholm, Dage (2014). Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  16(21), s 9859- 9865 . doi: 10.1039/c3cp54421d
  • Hennum, Martin; Fliegl, Heike; Gundersen, Lise-Lotte & Eisenstein, Odile (2014). Mechanistic insights on the stereoselective nucleophilic 1,2-addition to sulfinyl imines. Journal of Organic Chemistry.  ISSN 0022-3263.  79(6), s 2514- 2521 . doi: 10.1021/jo402802j
  • Li, Yan; Mondal, Kartik Chandra; Stollberg, Peter; Zhu, Hongping; Roesky, Herbert W.; Herbst-Irmer, Regine; Stalke, Dietmar & Fliegl, Heike (2014). Unusual formation of a N-heterocyclic germylene via homolytic cleavage of a C-C bond. Chemical Communications.  ISSN 1359-7345.  50(25), s 3356- 3358 . doi: 10.1039/c4cc00251b
  • Valiev, Rashid; Fliegl, Heike & Sundholm, Dage (2014). The aromatic character of thienopyrrole-modified 20π-electron porphyrinoids. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  16(22), s 11010- 11016 . doi: 10.1039/c4cp00883a
  • Badri, Zahra; Patak, Shubrhodeep; Fliegl, Heike; Parviz, Rashidi-Ranjibar; Bast, Radovan; Marek, Radek; Foroutan-Nejad, Cina & Ruud, Kenneth (2013). All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  9(11), s 4789- 4796 . doi: 10.1021/ct4007184
  • Fliegl, Heike; Özcan, Nergiz; Mera-Adasme, Raul; Pichierri, Fabio; Juselius, Jonas & Sundholm, Dage (2013). Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character. Molecular Physics.  ISSN 0026-8976.  111(9-11), s 1364- 1372 . doi: 10.1080/00268976.2013.794397
  • Hey, Jakob; Leusser, Dirk; Kratzert, Daniel; Fliegl, Heike; Dieterich, Johannes M.; Mata, Ricardo A. & Stalke, Dietmar (2013). Heteroaromaticity approached by charge density investigations and electronic structure calculations. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  15(47), s 20600- 20610 . doi: 10.1039/c3cp53756k
  • Tellgren, Erik & Fliegl, Heike (2013). Non-perturbative treatment of molecules in linear magnetic fields: Calculation of anapole susceptibilities. Journal of Chemical Physics.  ISSN 0021-9606.  139(16) . doi: 10.1063/1.4826578
  • Valiev, Rashid; Fliegl, Heike & Sundholm, Dage (2013). Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins. Journal of Physical Chemistry A.  ISSN 1089-5639.  117(37), s 9062- 9068 . doi: 10.1021/jp404828n
  • Fliegl, Heike & Sundholm, Dage (2012). Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins. Journal of Organic Chemistry.  ISSN 0022-3263.  77(7), s 3408- 3414 . doi: 10.1021/jo300182b
  • Kaipio, Mikko; Patzschke, Michael; Fliegl, Heike; Pichierri, Fabio & Sundholm, Dage (2012). Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons. Journal of Physical Chemistry A.  ISSN 1089-5639.  116(41), s 10257- 10268 . doi: 10.1021/jp308121b
  • Fliegl, H; Lehtonen, O.; Lin, Ying-Chan; Patzschke, Michael & Sundholm, Dage (2011). Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides. Theoretical Chemistry accounts.  ISSN 1432-881X.  129(3-5), s 701- 713 . doi: 10.1007/s00214-011-0946-4
  • Fliegl, H; Sundholm, D; Taubert, S; Juselius, Jonas & Klopper, W (2009). Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic, and Nonaromatic Hydrocarbons. Journal of Physical Chemistry A.  ISSN 1089-5639.  113(30), s 8668- 8676 . doi: 10.1021/jp9029776

View all works in Cristin

  • Fliegl, Heike (2017). Calculations of magnetically induced currents: theory and applications.
  • Fliegl, Heike (2017). Complementing experiment through calculations of magnetically induced ring currents.
  • Fliegl, Heike (2017). New insights on aromatic pathways in porphyrinoids.
  • Fliegl, Heike (2017). New insights on aromatic pathways in porphyrinoids by calculations of magnetically induced currents.
  • Fliegl, Heike (2017). Relating magnetically induced currents to spectroscopy.
  • Fliegl, Heike (2017). Theory and applications of magnetically induced current densities.
  • Fliegl, Heike (2016). “New insights into aromatic pathways of carbachlorins and carbaporphyrins.
  • Fliegl, Heike (2016). “Predicting the Degree of Aromaticity of Novel Porphyrinoid Compounds.
  • Fliegl, Heike (2016). Predicting the Degree of Aromaticity of Novel Porphyrinoid Compounds.
  • Fliegl, Heike (2016). Predicting the degree of aromaticity of novel porphyrinoids.
  • Fliegl, Heike (2016). Pushing the integration analysis of the current density to its limits.
  • Fliegl, Heike & Juselius, Jonas (2016). Visualization of magnetically induced current densities in molecules.
  • Fliegl, Heike (2015). New insights on porphyrinoid compounds through computational studies of magnetically induced currents.
  • Fliegl, Heike (2015). New insights on porphyrinoid compounds through computational studies of magnetically induced currents.
  • Fliegl, Heike (2015). Predicting the Degree of Aromaticity of Novel Carbaporphyrinoids.
  • Fliegl, Heike (2015). What can we learn from computational studies of magnetically induced current densitites?.
  • Mennucci, Benedetta; Eisenstein, Odile; Fliegl, Heike; Hopmann, Kathrin Helen; Helgaker, Trygve & Ruud, Kenneth (2015). FemEx—Female Excellence in Theoretical and Computational Chemistry. International Journal of Quantum Chemistry.  ISSN 0020-7608. . doi: 10.1002/qua.24961
  • Hennum, Martin; Fliegl, Heike; Gundersen, Lise-Lotte & Eisenstein, Odile (2014). Mechanistic insights on the stereoselective nucleophilic 1,2-addition to sulfinyl imines.
  • Conradie, Jeanet; Von Eschwege, Karel G.; Fliegl, Heike; Tangen, Espen & Woywod, Clemens Joachim (2014). Why is Dithizonatophenylmercury(II) photochromic? An electronic structure study of the mechanism.
  • Fliegl, Heike (2014). Aromatic pathways in porphyrins, chlorins and bacteriochlorins.
  • Fliegl, Heike (2014). Essential ring currents.
  • Fliegl, Heike (2014). New challenges - magnetically induced current densities of inorganic compounds.
  • Fliegl, Heike (2014). New insights on porphyrinoid compounds through studies of gauge including magnetically induced current densities.
  • Fliegl, Heike (2014). What are magnetically induced current densities good for?.
  • Fliegl, Heike (2014). What are magnetically induced currents good for?.
  • Hennum, Martin; Eisenstein, Odile; Fliegl, Heike & Gundersen, Lise-Lotte (2013). Mechanistic insights on the stereoselective nucleophilic 1,2-addition to sulfinyl imines.
  • Fliegl, Heike; Juselius, Jonas & Sundholm, Dage (2013). Magnetic-field direction and gauge-origin independent current densities.
  • Fliegl, Heike; Juselius, Jonas & Sundholm, Dage (2013). Magnetic-field direction and gauge-origin independent current densities.
  • Fliegl, Heike; Öczan, Nergiz; Mera-Adasme, Raul; Pichierri, Fabio; Juselius, Jonas & Sundholm, Dage (2013). Aromatic pathways in thieno-bridged porphyrins.
  • Fliegl, Heike & Sundholm, Dage (2012). Aromatic pathways in porphin type molecules.
  • Fliegl, Heike; Sundholm, Dage & Pichierri, Fabio (2012). Aromatic pathways in porphin tpye molecules.

View all works in Cristin

Published Jan. 31, 2012 2:51 PM - Last modified Feb. 6, 2017 4:46 PM