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

For more imformation about me, pelase visit my homepage at the CTCC.

Tags: Chemistry, Theoretical chemistry

Publications

  • 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(30), s 20213- 20223 . 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. Show summary
  • 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 Show summary
  • 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 Show summary
  • 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 2:52 PM - Last modified Sep. 24, 2012 1:11 PM