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<!DOCTYPE html>
<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
<meta name="viewport" content="width=device-width, initial-scale=1">
<!-- The above 3 meta tags *must* come first in the head; any other head content must come *after* these tags -->
<meta name="description" content="">
<meta name="author" content="">
<link rel="shortcut icon" type="image/x-icon" href="favicon.ico">
<title>Heike Fliegl</title>
<!-- Bootstrap core CSS -->
<link href="bootstrap.min.css" rel="stylesheet">
<!-- Custom styles for this template -->
<link href="jumbotron-narrow.css" rel="stylesheet">
</head>
<body>
<div class="container">
<div class="header clearfix">
<nav>
<ul class="nav nav-pills pull-right">
<li role="presentation" class="active"><a href="#">Home</a></li>
<li role="presentation"><a href="#research">Research</a></li>
<li role="presentation"><a href="#about">Projects</a></li>
<li role="presentation"><a href="#team">Team</a></li>
<li><a href="https://github.com/heikef/" target="_blank">GitHub</a></li>
<li role="presentation"><a href="#publications">Publications</a></li>
<li role="presentation"><a href="#contact">Contact</a></li>
<li><a href="links.html">Links</a></li>
</ul>
</nav>
<h3 class="text-muted">Heike Fliegl</h3>
<hr>
<div class="row">
<div class="col-lg-2">
<img src="Fliegl_Foto.jpg" alt="Heike" style="width:120px;">
</div>
<div class="col-lg-4">
<h4>Citation metrics</h4>
<hr>
<ul>
<li><a href="http://www.researcherid.com/rid/D-7499-2014" target="_blank">Researcher ID: D-7499-2014 </a></p></li>
<li><a href="http://orcid.org/0000-0002-7541-115X" target="_blank"> orcid.org/0000-0002-7541-115X</a></p></li>
<li><a href="https://scholar.google.com/citations?user=s24qRg8AAAAJ&hl=de&oi=ao" target="_blank"> Google scholar </a></p></li>
</ul>
</div>
<div class="col-lg-6">
<h4>Grants</h4>
<hr>
<ul>
<li><b>2018</b>: Network partner in SIU project
</p></li>
<li><b>2017</b>: AUS Project UNINETT/Sigma2
</p></li>
<li><b>2015</b>: Kristine Bonnevie fellowship UiO
<br>
Research visit at EPFL Lausanne
</p></li>
<li><b>2013</b>: Young Research Talent (FRIPRO) grant
from The Research Counsil of Norway (NFR)
</p></li>
</ul>
</div>
</div>
<div id="about" class="container-fluid">
<div class="row">
<div class="col-sm-16">
<div align="center"> <h2>News</h2> </div>
<hr>
<div class="col-sm-16">
<ul>
<li><a href="https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp90085k" target="_blank">Selected as
outstanding reviewer for Physical Chemistry Chemical Physics in 2019 </a></p></li>
</ul>
</div>
</div>
</div>
</div>
<div id="about" class="container-fluid">
<div class="row">
<div class="col-sm-16">
<div align="center"> <h2>Research</h2> </div>
<hr>
<div class="col-sm-6">
<ul>
<li>Porphyrin compounds</p></li>
<li>Magnetic properties</p></li>
<li>Magentically induced ring currents in molecules</p></li>
<li>Aromaticity</p></li>
<li>Response theory</p></li>
<li>Spectroscopy, UV, NMR, IR, CD, ECD</p></li>
<li>Visualization</p></li>
<li>Digitalization of materials</p></li>
</ul>
</div>
<div class="col-sm-6">
<video class="tab" style="width:360px" controls>
<source src="tph2-trim.m4v"/>
</video>
Streamline animation of the magnetically induced current
density in trans porphyrin.
</div>
</div>
</div>
</div>
<div id="about" class="container-fluid">
<div class="row">
<div class="col-sm-16">
<div align="center"> <h2>Projects</h2> </div>
<div class="col-sm-16">
<hr>
<ul>
<li><a href="https://www.materialdigital.de" target="_blank">Innovation-Platform MaterialDigital
</a> <br>
Managing Director of the BMBF Innovation-Platform MaterialDigital, a consortium project between KIT, Fraunhofer IWM, Leibniz IWT, Max-Planck MPIE and BAM providing support for material digitalization activities within Germany (2019 - 2022)
</p></li>
<li><a href="https://www.siu.no/eng" target="_blank">SIU
</a> <br>
Network partner in a cooperation project with Russia funded by the Norwegian Centre for International Cooperation in Education (SIU), title: Optical Probe Sensors at Biological Environments (OPS@BE) (2018)
</p></li>
<li><a href="https://github.com/qmcurrents/gimic" target="_blank">GIMIC
</a> <br>
The gauge including magnetically induced current method
</p></li>
<li><a href="https://www.uninett.no/en" target="_blank">Advanced user support (AUS) Sigma2/UNINETT
</a>
<br>
Optimization and parallelization of the
GIMIC software for largescale
applications (2017 - 2019)
</p></li>
<li><a href="http://daltonprogram.org/" target="_blank">LSDalton/Dalton
</a> </p></li>
<li><a href="https://www.forskningsradet.no/prosjektbanken/#/project/NFR/231571/Sprak=en" target="_blank">Hydrogen bond strengths for large molecules by local magnetically induced currents
</a>
<br>
NFR grant (2014 - 2018)
</p></li>
</ul>
</div>
</div>
</div>
</div>
<div id="team" class="container-fluid">
<div class="row">
<div align="center"><h2> Team </h2></div>
<hr>
<div class="col-sm-5">
<h4><a href="http://www.mn.uio.no/kjemi/english/people/aca/chandk/">Dr. Chandan Kumar</a></h4>
<img src="chandan-pic.jpg" alt="chandan" style="width:120px;height:150px;">
<p class="title">former PhD student</p>
<p>Chandan was funded by my NFR project. The title of his
thesis is:<br> <em>Efficient calculations of magnetic and electric response
properties for ground and excited states.</em> He defended
his thesis in November 2019. <br> Chandan was working on:</p>
<ul>
<li> Linear scaling methods </p></li>
<li> NMR shielding tensors </p></li>
<li> Magnetically induced ring currents </p></li>
<li> Magnetically induced ring currents for excited states</p></li>
</ul>
</div>
<div class="col-sm-5">
<h4><a href="https://cas.oslo.no/fellows/maria-dimitrova-article2034-828.html">Dr. Maria Dimitrova</a></h4>
<img src="maria-pic.jpg" alt="maria" style="width:120px;height:150px;">
<p class="title">former PhD student</p>
<p> 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.
</em> <br> She was working on:</p>
<ul>
<li> Molecules in strong magnetic fields </p></li>
<li> Magnetically induced ring currents </p></li>
<li> Visualization </p></li>
</ul>
</div>
</div>
</div>
</div>
<div id="publications" class="container-fluid">
<div class="row">
<div class="col-sm-16">
<div align="center"><h2>Publications</h2></div>
<div class="col-sm-16">
<ol>
<h4>2021</h4>
<li>H. Kawashima, S. Ukai, R. Nozawa, N. Fukui, G. Fitzsimmons, T. Kowalczyk, H. Fliegl and H. Shinokubo,
<br> <em>
Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes
</em> <br>
<a href="https://pubs.acs.org/doi/abs/10.1021/jacs.1c04348" target="_blank">
J. Am. Chem. Soc., doi:10.1021/jacs.1c04348 (2021)
</a>
<br>
<li>S. Lehtola, M. Dimitrova, H. Fliegl and D. Sundholm,
<br> <em>
Benchmarking magnetizabilities with recent density functionals,
</em> <br>
<a href="https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01190" target="_blank">
J. Chem. Theory Comput., 17, 1457, (2021)
</a>
<br>
<li>R. K. Jinger, H. Fliegl, R. Bast, M. Dimitrova, S. Lehtola and D. Sundholm,
<br> <em>
Spatial contributions to nuclear magnetic shieldings,
</em> <br>
<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10884" target="_blank">
J. Phs. Chem.A, 125, 1778, (2021)
</a>
<br>
<hr>
<h4>2020</h4>
<li> R. R. Valiev, L. I. Valiulina, H. Fliegl and D. Sundholm,
<br> <em>
The effect of anion complexation on the aromatic properties of aromatic and antiaromatic porphyrinoids
</em> <br>
<a href="https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04470a/unauth#!divAbstract" target="_blank">
New J. Chem., 44, 20643, (2020)
</a>
<br>
<li> D. Danilov, E. Sedghamiz, H. Fliegl, H. Frisch, C. Barner-Kowollik and W. Wenzel
<br> <em>
Tacticity dependence of single chain polymer folding
</em> <br>
<a href="https://pubs.rsc.org/en/content/articlelanding/2020/PY/D0PY00133C#!divAbstract" target="_blank">
Polym. Chem., 11, 3439, (2020)
</a>
<br>
</p></li>
</hr>
<hr>
<h4>2019</h4>
<li> R. Nozawa, J. Kim, J. Oh, A. Lamping, Y. Wang, S. Shimizu, I. Hisaki,
T. Kowalczyk, H. Fliegl, D. Kim, H. Shinokubo
<br> <em>
Three-dimensional aromaticity in an antiaromatic cyclophane
</em> <br>
<a href="https://www.nature.com/articles/s41467-019-11467-4" target="_blank">
Nature Communications, 10, 3576, (2019)
</a>
<br>
<strong> Highlighted in Synfacts 2019
</strong>
<br>
</p></li>
<li> I. Benkyi, E. Tapavicza, H. Fliegl and D. Sundholm
<br> <em>
Calculation of vibrationally resolved absoprtion spectra of acenes and pyrene
</em> <br>
<a href="https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP04178H#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 21, 21094, (2019)
</a>
</p></li>
<li> C-M. Suomivuori, H. Fliegl, E. B. Starikov, T. S. Balaban, V. R. I. Kaila and D. Sundholm
<br> <em>
Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I
</em> <br>
<a href="https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp00616h#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 21, 6851, (2019)
</a>
<br>
<strong> HOT TOPIC paper 2019
</strong>
<br>
<br>
<img src="calle-2019-abstract.jpg" alt="" style="width:200px;height:100px;">
</p></li>
<li> A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M. Angeles Medrano, A. Gomez Quiroga and M. Swart
<br> <em>
Four-Component Relativistic 31P NMR Calculations for trans Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations
</em> <br>
<a href="https://pubs.rsc.org/en/content/articlelanding/2019/dt/c9dt00570f#!divAbstract" target="_blank">
Dalton Transactions, 48, 8076, (2019)
</a>
<br>
<img src="back-cover-abril-2019.jpg" alt="" style="width:100px;height:150px;">
</p></li>
<li> H. Omori, S. Hiroto, Y. Takeda, H. Fliegl, S. Minakata and H. Shinokubo
<br> <em>
Ni(II) 10-Phosphacorrole: A Porphyrin Analogue Containing Phosphorus at the Meso Position
</em> <br>
<a href="https://pubs.acs.org/doi/10.1021/jacs.8b13169" target="_blank">
J. Am. Chem. Soc., 141, 4800, (2019)
</a>
<br>
<img src="ja-2018-13169m_0007-abstract.jpg" alt="" style="width:350px;height:100px;">
</p></li>
<hr>
<h4>2018</h4>
<li> R. R. Valiev, H. Fliegl and D. Sundholm,
<br> <em>
Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03112f#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 20, 17705, (2018)
</a>
<br>
<strong> HOT TOPIC paper 2018
</strong>
<br>
<br>
<img src="baird-abstract-2018.jpg" alt="" style="width:350px;height:100px;">
</p></li>
<li>A. Nishiyama, M. Fukuda, S. Mori, K. Furukawa, H. Fliegl, H. Furuta and S. Shimizu,
<br> <em>
First Rational Synthesis of Antiaromatic 5,15-Dioxaporphyrin and Its β,β-Linked Dimer Formation upon Oxidation
</em> <br>
<a href="https://www.onlinelibrary.wiley.com/doi/abs/10.1002/anie.201804648" target="_blank">
Angew. Chem. Int. Ed., published online, (2018) doi:10.1002/anie.201804648
</a>
<br>
<img src="anie201804648-toc-0001-m-abstract.jpg" alt="" style="width:250px;height:100px;">
</p></li>
<br>
<li>R. R. Valiev, I. Benkyi, Y. Konyshev, H. Fliegl and D. Sundholm,
<br> <em>
Computational studies of aromatic and photophysical
properties of expanded porphyrins
</em> <br>
<a href="https://pubs.acs.org/doi/10.1021/acs.jpca.8b02311" target="_blank">
J. Phys. Chem. A, 122, 4756, (2018)
</a>
<br>
<li>C. Kumar, H. Fliegl, F. Jensen, A. M. Teale, S. Reine and T. Kjærgaard,
<br> <em>
Accelerating Kohn-Sham response theory using density fitting
and the auxiliary-density-matrix method
</em> <br>
<a href="https://onlinelibrary.wiley.com/doi/10.1002/qua.25639" target="_blank">
Int. J. Quantum. Chem., in press, (2018)
</a>
<br>
<li>L. N. Wirz, M. Dimitrova, H. Fliegl and D. Sundholm,
<br> <em>
Magnetically Induced Ring-Current Strengths in Möbius
Twisted Annulenes
</em> <br>
<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.8b00440" target="_blank">
J. Phys. Chem. Lett., 9, 1627, (2018)
</a>
<br>
</p></li>
<li>H. Fliegl, R. R. Valiev, F. Pichierri and D. Sundholm,
<br> <em>
Theoretical studies as a tool for understanding the
aromatic character of porphyrinoid compounds,
</em> <br>
<a href="http://pubs.rsc.org/en/content/ebook/978-1-78801-004-7" target="_blank">
Chem. Modell., 14, 1, (2018), DOI: 10.1039/9781788010719-00001
</a>
<br>
<img src="ChemicalModelling-book.jpeg" alt="chapter 1" style="width:100px;height:150px;">
</p></li>
<hr>
<h4>2017</h4>
<li>R. R. Valiev, H. Fliegl and D. Sundholm,
<br> <em>
Optical and magnetic properties of
antiaromatic porphyrinoids,
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05460b#!divAbstract" target="_blank">Phys. Chem. Chem. Phys., 19, 25979, (2017)
</a>
</p></li>
<li> C. Kumar, H. Fliegl and D. Sundholm,
<br> <em>
The Relation Between Ring Currents and
Hydrogentation Enthalpies for Assessing
the Degree of Aromaticity,
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b07607" target="_blank">
J. Phys. Chem. A, 121, 7282, (2017)
</a>
</p></li>
<li>R. R. Valiev, H. Fliegl and D. Sundholm,
<br> <em>
Closed-shell paramagnetic porphyrinoids,
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2017/cc/c7cc05232d#!divAbstract" target="_blank">
Chem. Comm., 53, 9866, (2017)
</a>
</p></li>
<li> M. Dimitrova, H. Fliegl and D. Sundholm,
<br> <em>
The influence of heteroatoms on the aromatic
character and the current pathways of
B<sub>2</sub>N<sub>2</sub>-dibenzo[a,e]pentalenes,
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp02964k#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 19, 20213, (2017)
</a>
</p></li>
<li> V. Molina, M. Rauhalahti, J. Hurtado,
H. Fliegl, D. Sundholm and A. Munos-Castro,
<br> <em>
Aromaticity introduced by antiferromagnetic
ligand mediated metal-metal interactions.
Insights from the induced magnetic response
in [Cu<sub>6</sub>(dmPz)<sub>6</sub>(OH)<sub>6</sub>],
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2017/qi/c7qi00023e#!divAbstract" target="_blank">
Inorg. chem. Front., 4, 986, (2017)
</a>
</p></li>
<hr>
<h4>2016</h4>
<li> C. Kumar, T. Kjærgaard, T. Helgaker and H. Fliegl,
<br> <em>
Nuclei-selected atomic orbital response theory
formulation of NMR shielding tensors using
density-fitting
</em> <br>
<a href="http://aip.scitation.org/doi/abs/10.1063/1.4972212" target="_blank">
J. Chem. Phys., 145, 234108, (2016)
</a>
</p></li>
<li>H. Fliegl, J. Jusélius and D. Sundholm,
<br> <em>
Gauge-Origin Independent Calculations of
the Anisotropy of the Magnetically Induced
Current Densities
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b03950" target="_blank">
J. Phys. Chem. A, 120, 5658, (2016)
</a>
</p></li>
<li> D. Sundholm, H. Fliegl and R. J. F. Berger,
<br> <em>
Advanced Review: Calculations of magnetically
induced current densities - Theory and Applications
</em> <br>
<a href="http://wires.wiley.com/WileyCDA/WiresArticle/wisId-WCMS1270.html" target="_blank">
Wiley Interdisciplinary Reviews (WIREs), 6, 639, (2016)
</a>
<br>
<img src="wires-cover-image.jpg" alt="Cover page" style="width:100px;height:150px;">
</p></li>
<li> D. Sundholm, R. J. F. Berger and H. Fliegl,
<br> <em>
Analysis of the magnetically induced current
density of molecules consisting of annelated
aromatic and antiaromatic hydrocarbon rings,
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01968d#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 18, 15934, (2016)
</a>
</p></li>
<li>I. Benkyi, H. Fliegl, R. R. Valiev and D. Sundholm,
<br> <em>
New Insights on Aromatic Pathways of Carbachlorins
and Carbaporphyrins Based on Calculations of
Magnetically Induced Current Densities
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp06987d#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 18, 11932, (2016)
</a>
</p></li>
<li> H. Fliegl, Z-Q. You, C-P. Hsu and D. Sundholm,
<br> <em>
The Excitation Spectra of Naphthalene Dimers:
Frenkel and Charge-transfer Excitons
</em> <br>
<a href="http://onlinelibrary.wiley.com/doi/10.1002/jccs.201500368/abstract" target="_blank">
J. Chin. Chem. Soc., 63, 20, (2016)
</a>
</p></li>
<li>D. Du, D. Sundholm and H. Fliegl,
<br> <em>
Evaluating Shielding-Based Ring-Current Models
by Using the Gauge-Including Magnetically
Induced Current Method
</em> <br>
<a href="http://onlinelibrary.wiley.com/doi/10.1002/jccs.201500027/abstract" target="_blank">
J. Chin. Chem. Soc., 63, 93, (2016)
</a>
</p></li>
<hr>
<h4>2015</h4>
<li> R. R. Valiev, H. Fliegl and D. Sundholm,
<br> <em>
Predicting the Degree of Aromaticity of Novel
Carbaporphyrinoids
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp01306b#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys, 17, 14215, (2015)
</a>
</p></li>
<li>M. Anelli, D. Jonsson, H. Fliegl and K. Ruud,
<br> <em>
The origin dependence of the material constants:
the permittivity and the inverse permeability
</em> <br>
<a href="http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1021728#.VYkcVKZ6jw4" target="_blank">
Mol. Phys. 113, 1899, (2015)
</a>
</p></li>
<li> R. R. Valiev, H. Fliegl and D. Sundholm,
<br> <em>
Aromatic Pathways in Carbathiaporphyrins
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jp5120652" target="_blank">
J. Phys. Chem. A, 119, 1201, (2015)
</a>
</p></li>
<li> H. Fliegl, F. Pichierri and D. Sundholm,
<br> <em>
Antiaromatic Character of 16 π Electron
Octaethylporphyrins: Magnetically Induced
Ring Currents from DFT-GIMIC Calculations
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jp5067549" target="_blank">
J. Phys. Chem. A, 119, 2344, (2015)
</a>
</p></li>
<li> B. Mennucci, O. Eisenstein, H. Fliegl,
K. H. Hopmann, T. Helgaker and K. Ruud,
<br> <em>
Editorial: FemEx–female excellence in theoretical and computational chemistry
</em> <br>
<a href="http://onlinelibrary.wiley.com/doi/10.1002/qua.24961/abstract" target="_blank">
Int. J. Quantum Chem., 115, 1195, (2015)
</a>
</p></li>
<hr>
<h4>2014</h4>
<li>J. H. Aasheim, H. Fliegl, E. Uggerud,
T. Bonge-Hansen and O. Eisenstein,
<br> <em>
Stereoselectivity through a network of
non-classical CH weak interactions:
a prospective study of a bicyclic
organocatalytic scaffold
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2014/nj/c4nj01460j#!divAbstract" target="_blank">
New. J. Chem., 38, 5975, (2014)
</a>
</p></li>
<li>R. R. Valiev, H. Fliegl and D. Sundholm,
<br> <em>
The aromatic character of thienopyrrole
modified 20π-electron porphyrinoids
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp00883a#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 16, 11010, (2014)
</a>
</p></li>
<li>M. Hennum, H. Fliegl, L. Gundersen and
O. Eisenstein
<br> <em>
Mechanistic insights on the stereoselective
nulecophilic 1,2-addition to sulfinyl imines
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jo402802j?prevSearch=%255BContrib%253A%2BFliegl%255D&searchHistoryKey=" target="_blank">
J. Org. Chem., 79, 2514, (2014)
</a>
</p></li>
<li> Y. Li, K. C. Mondal, P. Stollberg, H. Zhu,
H. W. Roesky, R. Herbst-Irmer, D. Stalke
and H. Fliegl,
<br> <em>
Unusual formation of a N-heterocyclic
germylene via homolytic cleavage of a C–C bond
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2014/cc/c4cc00251b#!divAbstract" target="_blank">
Chem. Commun. 50, 3356 (2014)
</a>
</p></li>
<li>H. Fliegl and D. Sundholm,
<br> <em>
Coupled-cluster calculations of the
lowest 0--0 bands of the electronic excitation
spectrum of naphthalene
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2014/cp/c3cp54421d#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys.,16, 9859, (2014)
</a>
</p></li>
<li>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
<br> <em>
The DALTON quantum chemistry program system
</em> <br>
<a href="http://onlinelibrary.wiley.com/doi/10.1002/wcms.1172/abstract;jsessionid=9DC46AB9E64AFDCF95D49A1E06AA39B7.d02t01" target="_blank">
Wiley Interdisciplinary Reviews,4, 269, (2014)
</a>
</p></li>
<li>H. Fliegl,
<br> <em>
Highlight: New insights on porphyrinoid compounds through studies of gauge-including magnetically induced current densities
</em> <br>
<a href="http://www.ctcc.no/news/2015/annual-report-2014.html" target="_blank">
CTCC Annual Report (2014)
</a>
</p></li>
<hr>
<h4>2013</h4>
<li>J. Hey, D. Leusser, D. Kratzert, H. Fliegl,
J. M. Dieterich, R. A. Mata and D. Stalke
<br> <em>
Heteroaromaticity approached by charge density
investigations and electronic structure calculations
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp53756k#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 15, 20600, (2013)
</a>
</p></li>
<li>Z. Badri, S. Pathak, H. Fliegl,
P. Rashidi-Ranjbar, R. Bast, R. Marek,
C. Foroutan-Nejad and K. Ruud,
<br> <em>
All-Metal Aromaticity: Revisiting the Ring
Current Model among Transition Metal Clusters
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/ct4007184" target="_blank">
J. Chem. Theory Comput., 9, 4789, (2013)
</a>
</p></li>
<li>E. I. Tellgren and H. Fliegl,
<br> <em>
Non-perturbative treatment of molecules in
linear magnetic fields: calculation of anapole
susceptibilities
</em> <br>
<a href="http://aip.scitation.org/doi/full/10.1063/1.4826578" target="_blank">
J. Chem. Phys., 139, 164118, (2013)
</a>
</p></li>
<li>R. R. Valiev, H. Fliegl and D. Sundholm,
<br> <em>
Insights into magnetically induced current
pathways and optical properties of isophlorins
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jp404828n?prevSearch=%255BContrib%253A%2BFliegl%255D&searchHistoryKey=" target="_blank">
J. Phys. Chem. A, 117, 9062, (2013)
</a>
<li>H. Fliegl, N. Öczan, R. Mera-Adasme,
F. Pichierri, J. Jusélius and D. Sundholm,
<br> <em>
Aromatic pathways in thieno-bridged porphyrins:
understanding the influence of the direction of
the thiophene ring on the aromatic character
</em> <br>
<a href="http://www.tandfonline.com/doi/full/10.1080/00268976.2013.794397#.UhYkqRbkbdk" target="_blank">
Mol. Phys., 111, 1364, (2013)
</a>
</p></li>
<hr>
<h4>2012</h4>
<li>M. Kaipio, M. Patzschke, H. Fliegl,
F. Pichierri and D. Sundholm,
<br> <em>
The effect of fluorine substitution on the
aromaticity of polycyclic hydrocarbons
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jp308121b" target="_blank">
J. Phys. Chem. A, 116, 10257, (2012)
</a>
</p></li>
<li>H. Fliegl and D. Sundholm,
<br> <em>
Aromatic pathways in porphins, chlorins and
bacteriochlorins
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jo300182b?prevSearch=%255BContrib%253A%2BFliegl%255D&searchHistoryKey=" target="_blank">
J. Org. Chem., 77, 3408, (2012)
</a>
</p></li>
<hr>
<h4>2011</h4>
<li>H. Fliegl, D. Sundholm and F. Pichierri,
<br> <em>
Aromatic Pathways in Mono- and Bisphosphorous
Singly Twisted [28] and [30]Hexaphyrins
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21935a#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 13, 20659, (2011)
</a>
</p></li>
<li>H. Fliegl, S. Taubert, O. Lehtonen and D. Sundholm,
<br> <em>
Perspective: The gauge including magnetically
induced current method (GIMIC)
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21812c#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 13, 20500, (2011)
</a>
</p></li>
<li>H. Fliegl, O. Lehtonen, Y-C. Lin, M. Patzschke
and D. Sundholm,
<br> <em>
Theoretical investigation of photoelectron
spectra and the magnetically induced current
densities in ring-shaped transition metal oxides
</em> <br>
<a href="https://link.springer.com/article/10.1007%2Fs00214-011-0946-4" target="_blank">
Theor. Chem. Acc., 129, 701, (2011)
</a>
</p></li>
<li>H. Fliegl, O. Lehtonen, D. Sundholm and
V. R. I. Kaila,
<br> <em>
Hydrogen-bond strengths by magnetically induced
currents
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2011/cp/c0cp00622j#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 13, 434, (2011)
</a>
</p></li>
<hr>
<h4>2010</h4>
<li>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,
<br> <em>
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
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/ja103296g?prevSearch=%255BContrib%253A%2BFliegl%255D&searchHistoryKey=" target="_blank">
J. Am. Chem. Soc., 132, 10477, (2010)
</a>
</p></li>
<li>H. Fliegl, D. Sundholm, S. Taubert and F. Pichierri ,
<br> <em>
Aromatic Pathways in Twisted Hexaphyrins
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jp1021517?prevSearch=Fliegl&searchHistoryKey=" target="_blank">
J. Phys. Chem. A, 114, 7153, (2010)
</a>
</p></li>
<li>H. Fliegl and D. Sundholm,
<br> <em>
Investigation on magnetically induced ring currents in hydrocarbon molecules
</em> <br>
Kemiauutiset, Helsingin yliopiston kemian
laitoksen verkkolehti, january (2010)
</p></li>
<hr>
<h4>2009</h4>
<li>H. Fliegl, D. Sundholm, S. Taubert,
J. Jusélius and W. Klopper,
<br> <em>
Magnetically Induced Current Densities in
Aromatic, Antiaromatic, Homoaromatic and
Nonaromatic Hydrocarbons
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jp9029776?prevSearch=Fliegl&searchHistoryKey=" target="_blank">
J. Phys. Chem. A, 113, 8668, (2009)
</a>
</p></li>
<li>F. Schramm, V. Meded, H. Fliegl, K. Fink,
O. Fuhr, Z. Qu, W. Klopper, S. Finn, T. E. Keyes,
and M. Ruben,
<br> <em>
Expanding the coordination cage: A
ruthenium (II)-polypyridine complex exhibiting
extremely high room temperature quantum yields
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/ic802040v" target="_blank">
Inorg. Chem., 48, 5677, (2009)
</a>
</p></li>
<li>H. Fliegl, K. Fink,W. Klopper, C. E. Anson,
A. K. Powell, and R. Clérac,
<br> <em>
Ab initio study of the magnetic exchange coupling
constants of a structural model
[CaMn<sup>III</sup><sub>3</sub> Mn<sup>II</sup>]
of the oxygen evolving
center in photosystem II
</em> <br>
<a href="http://pubs.rsc.org/en/content/articlelanding/2009/cp/b819444k#!divAbstract" target="_blank">
Phys. Chem. Chem. Phys., 11, 3900, (2009)
</a>
</p></li>
<hr>
<h4>2008</h4>
<li>S. Taubert, D. Sundholm, J. Jusélius,
W. Klopper and H. Fliegl,
<br> <em>
Calculation of magnetically induced currents
in hydrocarbon nanorings
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/jp805086q?prevSearch=Fliegl&searchHistoryKey=" target="_blank">
J. Phys. Chem. A, 112, 13584,(2008)
</a>
</p></li>
<hr>
<h4>2006</h4>
<li>H. Fliegl
<br> <em>
Coupled-Cluster-R12 methods with auxiliary basis functions
</em> <br>
<a href="https://publikationen.bibliothek.kit.edu/1000004827" target="_blank">
PhD thesis, Universitätsverlag Karlsruhe,
ISBN-13: 978-3-86644-061-6, (2006)
</a>
</p></li>
<li>H. Fliegl, A. Glöß, O. Welz, M. Olzmann, W. Klopper,
<br> <em>
Accurate computational determination of the
electronic binding energy of the SO3•H2O complex
</em> <br>
<a href="http://aip.scitation.org/doi/abs/10.1063/1.2234372" target="_blank">
J. Chem. Phys., 125, 054312, (2006)
</a>
</p></li>
<li>H. Fliegl, C. Hättig,W. Klopper,
<br> <em>
Inclusion of the (T) Triples Correction into
the Linear-r12 Corrected Coupled-cluster
Model CCSD(R12)
</em> <br>
<a href="http://onlinelibrary.wiley.com/doi/10.1002/qua.20991/abstract" target="_blank">
Int. J. Quantum Chem., 106, 2306, (2006)
</a>
</p></li>
<li>H. Fliegl, C. Hättig,W. Klopper,
<br> <em>
Coupled-cluster response theory with
linear-r12 corrections: The CC2-R12 model
for excitation energies
</em> <br>
<a href="http://aip.scitation.org/doi/abs/10.1063/1.2161183" target="_blank">
J. Chem. Phys., 124, 044112, (2006)
</a>
</p></li>
<hr>
<h4>2005</h4>
<li>H. Fliegl, C. Hättig,W. Klopper,
<br> <em>
Coupled-cluster theory with simplified
linear-r12 corrections: The CCSD(R12) model
</em> <br>
<a href="http://aip.scitation.org/doi/abs/10.1063/1.1850094" target="_blank">
J. Chem. Phys., 122, 84107, (2005)
</a>
</p></li>
<hr>
<h4>2003</h4>
<li>H. Fliegl, A. Köhn, C. Hättig and R. Ahlrichs,
<br> <em>
Ab Initio Calculation of the Vibrational
and Electronic Spectra of trans- and cis-Azobenzene
</em> <br>
<a href="http://pubs.acs.org/doi/abs/10.1021/ja034433o?prevSearch=%255BContrib%253A%2BFliegl%255D&searchHistoryKey=" target="_blank">
J. Am. Chem. Soc., 125, 9821, (2003)
</a>
</p></li>
</ol>
</div>
</div>
</div>
</div>
<div id="contact" class="container-fluid">
<div class="row">
<div align="center"><h2> Contact </h2></div>
<hr>
<div class="col-lg-6">
<h4>Present affiliation</h4>
<p>
Karlsruhe Institute of Technology (KIT),
<br>
<a href="http://www.int.kit.edu/home.php">Institute of Nanotechnology (INT)</a>
<p>
<a href="http://www.int.kit.edu/wenzel.php">Nanoscale and Biomolecular Simulation</a>
</p>
</div>
<div class="col-lg-6">
<h4>Former affiliations</h4>
<p>
Hylleraas Centre for Quantum Molecular Sciences (former Centre for Theoretical and Computational Chemistry, CTCC), University of Oslo, Norway
<br>
<a href="https://www.mn.uio.no/hylleraas/english/">Hylleraas Centre</a>
</p>
University of Helsinki, Department of Chemistry,
<br>
<a href="http://www.helsinki.fi/kemia/svenskakemen/staff.html">Laboratory for Instruction in Swedish</a>
</p>
<p>
Karlsruhe Institute of Technology (KIT),
<br>
<a href="http://www.ipc.kit.edu/theochem/">Division for Theoretical Chemistry</a>
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<p>© 2018 Heike Fliegl.</p>
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