N. N.

Curriculum Vitae

Dr. Heike Fliegl is a Senior Researcher at FIZ Karlsruhe with Prof. Dr. Harald Sack. She actively supports Prof. Sack on an administrative level regarding all NFDI (National German Research Data Infrastructure) consortia and activities the ISE (Information Service Engineering) group is involved in. Before (2018–2022), she was working as a Scientific Manager in the group of Prof. Dr. Wolfgang Wenzel at the KIT Karlsruhe where she held a position as Managing Director in the BMBF funded Innovation Platform MaterialDigital. From 2012–2018 she worked as an independent researcher at the University of Oslo in the group of Prof. Dr. Trygve Helgaker at the Centre for Theoretical and Computational Chemistry (CTCC) and Hylleraas Centre, which were both centres of excellence, funded by the Norwegian Research Counsil (NRC). In 2014 she received a NFR Young Research Talents fellowship covering her own funding as well as a PhD student. Between 2010 and 2011 she worked as a postdoctoral fellow at the University of Helsinki in the group of Prof. Dr. Dage Sundholm. Dr. Fliegl studied chemistry at KIT Karlsruhe with a focus on Physical and Theoretical Chemistry. She received her PhD in Theoretical Chemistry in 2006 with Prof. Dr. Willem Klopper. She is one of the developers of the Dalton quantum chemistry programme and actively contributed to the GIMIC package for the calculation of gauge-including magnetically induced currents. She published over 60 paper in international journals with reviewing system, contributed to two books and acts as reviewer for several chemistry oriented journals.

Homepage

https://heikef.github.io/

Publications


2024
Metallaantiaromaticity of 10-Platinacorrole Complexes
Miwa, K.; Yokota, T.; Wang, Q.; Sakurai, T.; Fliegl, H.; Sundholm, D.; Shinokubo, H.
2024. Journal of the American Chemical Society, 146 (2), 1396–1402. doi:10.1021/jacs.3c10250
Communities, Harvesting, and CGIF: Building the Research Data Graph at NFDI4Culture
Steller, J. J.; Söhn, L. C.; Tolksdorf, J.; Bruns, O.; Tietz, T.; Posthumus, E.; Fliegl, H.; Pittroff, S.; Sack, H.; Schrade, T.
2024. J. Weis, E. Bunout, T. Haider & P. Helling (Eds.), Book of Abstracts - DHd2024, 131–135, Zenodo. doi:10.5281/zenodo.10698301
2023
Knowledge Graph-basierte Forschungsdatenintegration in NFDI4Culture
Tietz, T.; Bruns, O.; Fliegl, H.; Posthumus, E.; Schrade, T.; Sack, H.
2023. DHd2023: Open Humanities, Open Culture: 9. Jahrestagung des Verbands Digital Humanities im deutschsprachigen Raum e.V. : Universität Luxemburg&Universität Trier, 13. bis 17. März 2023. doi:10.5281/zenodo.7688632
From Floppy Disks to 5-Star LOD: FAIR Research Infrastructure for NFDI4Culture
Söhn, L. C.; Bruns, O.; Steller, J. J.; Schrade, T.; Waitelonis, J.; Tietz, T.; Tolksdorf, J.; Posthumus, E.; Fliegl, H.; Norouzi, E.; Sack, H.
2023. PUBLISSO. doi:10.4126/FRL01-006444986
2021
Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes
Kawashima, H.; Ukai, S.; Nozawa, R.; Fukui, N.; Fitzsimmons, G.; Kowalczyk, T.; Fliegl, H.; Shinokubo, H.
2021. Journal of the American Chemical Society, 143 (28), 10676–10685. doi:10.1021/jacs.1c04348
Spatial Contributions to Nuclear Magnetic Shieldings
Jinger, R. K.; Fliegl, H.; Bast, R.; Dimitrova, M.; Lehtola, S.; Sundholm, D.
2021. The journal of physical chemistry <Washington, DC> / A, 125 (8), 1778–1786. doi:10.1021/acs.jpca.0c10884
Benchmarking Magnetizabilities with Recent Density Functionals
Lehtola, S.; Dimitrova, M.; Fliegl, H.; Sundholm, D.
2021
Benchmarking Magnetizabilities with Recent Density Functionals
Lehtola, S.; Dimitrova, M.; Fliegl, H.; Sundholm, D.
2021. Journal of chemical theory and computation, 17 (3), 1457–1468. doi:10.1021/acs.jctc.0c01190
Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids
Fliegl, H.; Dimitrova, M.; Berger, R. J. F.; Sundholm, D.
2021. Chemistry, 3 (3), 1005–1021. doi:10.3390/chemistry3030072
Ontology modelling for materials science experiments
Alam, M.; Birkholz, H.; Dessì, D.; Eberl, C.; Fliegl, H.; Gumbsch, P.; Hartrott, P. von; Mädler, L.; Niebel, M.; Sack, H.; Thomas, A.
2021. SemanticsP&Ds 2021: Semantics Compound Volume 2021 ; Joint Proceedings of the Semantics co-located events: Poster&Demo track and Workshop on Ontology-Driven Conceptual Modelling of Digital Twins, co-located with Semantics 2021 ; Amsterdam and Online, September 6-9, 2021. Ed.: I. Tiddi, RWTH Aachen
2020
The effect of anion complexation on the aromatic properties of aromatic and antiaromatic porphyrinoids
Valiev, R. R.; Valiulina, L. I.; Fliegl, H.; Sundholm, D.
2020. New journal of chemistry, 44 (47), 20643–20650. doi:10.1039/D0NJ04470A
Tacticity dependence of single chain polymer folding
Danilov, D.; Sedghamiz, E.; Fliegl, H.; Frisch, H.; Barner-Kowollik, C.; Wenzel, W.
2020. Polymer chemistry, 11 (20), 3439–3445. doi:10.1039/d0py00133c
2019
Three-dimensional aromaticity in an antiaromatic cyclophane
Nozawa, R.; Kim, J.; Oh, J.; Lamping, A.; Wang, Y.; Shimizu, S.; Hisaki, I.; Kowalczyk, T.; Fliegl, H.; Kim, D.; Shinokubo, H.
2019. Nature Communications, 10 (1), Article No.3576. doi:10.1038/s41467-019-11467-4
Ni(II) 10-Phosphacorrole: A Porphyrin Analogue Containing Phosphorus at the Meso Position
Omori, H.; Hiroto, S.; Takeda, Y.; Fliegl, H.; Minakata, S.; Shinokubo, H.
2019. Journal of the American Chemical Society, 141 (12), 4800–4805. doi:10.1021/jacs.8b13169
Calculation of vibrationally resolved absorption spectra of acenes and pyrene
Benkyi, I.; Tapavicza, E.; Fliegl, H.; Sundholm, D.
2019. Physical chemistry, chemical physics, 21 (37), 21094–21103. doi:10.1039/c9cp04178h
2014
The Dalton quantum chemistry program system
Aidas, K.; Angeli, C.; Bak, K. L.; Bakken, V.; Bast, R.; Boman, L.; Christiansen, O.; Cimiraglia, R.; Coriani, S.; Dahle, P.; Dalskov, E. K.; Ekström, U.; Enevoldsen, T.; Eriksen, J. J.; Ettenhuber, P.; Fernández, B.; Ferrighi, L.; Fliegl, H.; Frediani, L.; Hald, K.; Halkier, A.; Hättig, C.; Heiberg, H.; Helgaker, T.; Hennum, A. C.; Hettema, H.; Hjertenaes, E.; Hoest, S.; Hoeyvik, I.-M.; Iozzi, M. F.; Jansík, B.; Jensen, H. J. A.; Jonsson, D.; Joergensen, P.; Kauczor, J.; Kirpekar, S.; Kjaergaard, T.; Klopper, W.; Knecht, S.; Kobayashi, R.; Koch, H.; Kongsted, J.; Krapp, A.; Kristensen, K.; Ligabue, A.; Lutnaes, O. B.; Melo, J. I.; Mikkelsen, K. V.; Myhre, R. H.; Neiss, C.; Nielsen, C. B.; Norman, P.; Olsen, J.; Olsen, J. M. H.; Osted, A.; Packer, M. J.; Pawlowski, F.; Pedersen, T. B.; Provasi, P. F.; Reine, S.; Rinkevicius, Z.; Ruden, T. A.; Ruud, K.; Rybkin, V. V.; Salek, P.; Samson, C. C. M.; De Merás, A. S.; Saue, T.; Sauer, S. P. A.; Schimmelpfennig, B.; Sneskov, K.; Steindal, A. H.; Sylvester-Hvid, K. O.; Taylor, P. R.; Teale, A. M.; Tellgren, E. I.; Tew, D. P.; Thorvaldsen, A. J.; Thoegersen, L.; Vahtras, O.; Watson, M. A.; Wilson, D. J. D.; Ziolkowski, M.; Aegren, H.
2014. Wiley interdisciplinary reviews / Computational Molecular Science, 4 (3), 269–284. doi:10.1002/wcms.1172
2012
Expansion of the coordination cage: long excited state lifetimes and high quantum yields
Schramm, F.; Meded, V.; Fliegl, H.; Fink, K.; Fuhr, O.; Qu, Z.; Klopper, W.; Finn, S.; Keyes, T. E.; Ruben, M.
2012. German-Japanese Coordination Chemistry Meeting, Münster, October 25, 2012
2011
A Ru(II)-complex with long excited state lifetime and high quantum yield
Schramm, F.; Meded, V.; Fliegl, H.; Fink, K.; Fuhr, O.; Qu, Z.; Klopper, W.; Finn, S.; Keyes, T. E.; Ruben, M.
2011. OLED100.eu Summer School 2011, Krögis, May 23-29, 2011
2010
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
Soloshonok, V. A.; Ono, T.; Ueki, H. E.; Vanthuyne, N.; Balaban, T. S.; Bürck, J.; Fliegl, H.; Klopper, W.; Naubron, J.-V.; Bui, T. T. T.; Drake, A. F.; Roussel, C.
2010. Journal of the American Chemical Society, 132 (30), 10477–10483. doi:10.1021/ja103296g
Aromatic pathways in twisted hexaphyrins
Fliegl, H.; Sundholm, D.; Taubert, S.; Pichierri, F.
2010. Journal of Physical Chemistry A, 114, 7153–7161. doi:10.1021/jp1021517
High quantum yields under ambient conditions through expansion of the coordination cage of a ruthenium(II)-polypyridine complex
Schramm, F.; Meded, V.; Fliegl, H.; Fink, K.; Fuhr, O.; Qu, Z.; Klopper, W.; Finn, S.; Keyes, T. E.; Ruben, M.
2010. International Bunsen Discussion Meeting on Light Harvesting and Solar Energy Conversion, Stuttgart, March 29-31, 2010 NanoVision 2010, Karlsruhe, December 8-9, 2010
2009
Expanding the coordination cage: A ruthenium(II)-polypyridine complex exhibiting extremely high quantum yields under ambient conditions
Schramm, F.; Meded, V.; Fliegl, H.; Fink, K.; Fuhr, O.; Qu, Z.; Klopper, W.; Finn, S.; Keyes, T. E.; Ruben, M.
2009. European journal of inorganic chemistry, 48 (13), 5677–5684. doi:10.1021/ic802040v
Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons
Fliegl, H.; Sundholm, D.; Taubert, S.; Jusélius, J.; Klopper, W.
2009. Journal of chemical theory and computation, 113 (30), 8668–8676. doi:10.1021/jp9029776
Ab-initio study of magnetic exchange coupling constants of square-pyramidal Co₅sup(I)sup(I) complexes
Fliegl, H.; Fink, K.; Klopper, W.; Anson, C. E.; Powell, A. K.
2009. Winter School in Theoretical Chemistry, Helsinki, SF, December 13-17, 2009
Förster transfer calculations with turbomole
Fliegl, H.; Köhn, A.; Klopper, W.
2009. Kooperationstreffen mit der BASF Theorie Gruppe Heidelberg, 2.März 2009
Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn₃sup(I)sup(I)sup(I)Mnsup(I)sup(I)] of the oxygen evolving center in photosystem II
Fliegl, H.; Fink, K.; Klopper, W.; Anson, C. E.; Powell, A. K.; Clerac, R.
2009. Physical chemistry, chemical physics, 11, 3900–3909. doi:10.1039/b819444k
Magnetically induced current densities in homoaromatic molecules
Fliegl, H.; Sundholm, D.; Taubert, S.; Juselius, J.; Klopper, W.
2009. 13th Internat.Congress of Quantum Chemistry (ICQC), Helsinki, SF, June 22-27, 2009
2008
Polypyridine complex exhibiting high quantum yields under ambient conditions
Schramm, F.; Meded, V.; Fliegl, H.; Fink, K.; Fuhr, O.; Qu, Z.; Klopper, W.; Finn, S.; Keyes, T. E.; Ruben, M.
2008. Vortr.: Universität Karlsruhe, 5.Dezember 2008
Towards solar cells - TDDFT study on an unusually stable Ru(II) complex
Fliegl, H.
2008. Vortr.: Universität Mainz, 10.Dezember 2008
Calculation of magnetically induced currents in hydrocarbon nanorings
Taubert, S.; Sundholm, D.; Juselius, J.; Klopper, W.; Fliegl, H.
2008. The journal of physical chemistry <Washington, DC> / A, 112, 13584–13592. doi:10.1021/jp805086q
Ab-initio DFT/TDDFT study of metal porphyrin systems
Fliegl, H.; Klopper, W.; Balaban, T. S.
2008. Electronic Processes in π-Conjugated Materials, Würzburg, October 7-10, 2008
Ab-initio study of the magnetic exchange coupling constants of a structural model of the oxygen evolving center in photosystem II
Fliegl, H.; Fink, K.; Klopper, W.; Anson, C. A.; Powell, A. K.; Clerac, R.
2008. SONS Workshop ’Magnetism at Surfaces’, Baden-Baden, September 28 - October 1, 2008
Calculation of magnetic spin coupling constants
Fliegl, H.
2008. Quantenchemie Workshop, Hirschegg, A, 6.-9.März 2008
2007
Ab-initio DFT/TDDFT study of manganese porphyrin systems
Fliegl, H.; Klopper, W.; Balaban, T. S.
2007. 43rd Symp.on Theoretical Chemistry (STC 2007), Saarbrücken, September 16-20, 2007 Internat.Karlsruhe Nanoscience Workshop ’Metal-rich Compounds’, Karlsruhe, October 8-10, 2007
2006
Accurate computational determination of the binding energy of the SO₃.H₂O complex
Fliegl, H.; Glöß, A.; Welz, O.; Olzmann, M.; Klopper, W.
2006. The journal of chemical physics, 125 (5), Art.Nr.: 054312. doi:10.1063/1.2234372
Coupled-Cluster-R12-Methoden mit Auxiliarbasisfunktionen. PhD dissertation
Fliegl, H.
2006. Universitätsverlag Karlsruhe. doi:10.5445/KSP/1000004827
Inclusion of the (T) triples correction into the linear-r₁₂ corrected coupled-cluster model CCSD(R12)
Fliegl, H.; Hättig, C.; Klopper, W.
2006. International journal of quantum chemistry, 106 (11), 2306–2317. doi:10.1002/qua.20991
Coupled-cluster response theory with linear-r₁₂ corrections : The CC2-R12 model for excitation energies
Fliegl, H.; Hättig, C.; Klopper, W.
2006. The journal of chemical physics, (2005), 124 (4), Art.Nr. 044112. doi:10.1063/1.2161183
2005
Current trends in explicitly correlated coupled cluster theory
Klopper, W.; Fliegl, H.; Hättig, C.; Neiss, C.; Tew, D. P.
2005. 14th Conf.on Current Trends in Computational Chemistry, Jackson, Miss., November 4-5, 2005
Explicitly-correlated coupled-cluster methods for nonlinear optical properties: the CC2-R12 model
Neiss, C.; Fliegl, H.; Hättig, C.; Klopper, W.
2005. Begutachtungskolloquium des DFG-Schwerpunktprogramms 1145, Bonn, 4.-6.Juli 2005
Coupled-cluster theory with simplified linear-r₁₂ corrections: The CCSD(R12) model
Fliegl, H.; Klopper, W.; Hättig, C.
2005. The journal of chemical physics, 122 (8), Art.Nr.: 084107. doi:10.1063/1.1850094
2004
Explizit-korrelierte Berechnung von Grundzustandsenergien und elektronischen Anregungen
Klopper, W.; Fliegl, H.; Hättig, C.; Samson, C. C. M.
2004. Vortr.: Universität Bonn, 22.Januar 2004
2003
Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene
Fliegl, H.; Köhn, A.; Hättig, C.; Ahlrichs, R.
2003. Journal of the American Chemical Society, 125, 9821–27. doi:10.1021/ja034433o