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1

Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character

Fliegl, Heike, Özcan, Nergiz, Mera-Adasme, Raul, Pichierri, Fabio, Jusélius, Jonas, Sundholm, Dage

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 474 KB

english, 2013

2

Expanding the Coordination Cage: A Ruthenium(II)−Polypyridine Complex Exhibiting High Quantum Yields under Ambient Conditions

Schramm, Frank, Meded, Velimir, Fliegl, Heike, Fink, Karin, Fuhr, Olaf, Qu, Zhirong, Klopper, Wim, Finn, Stephen, Keyes, Tia E., Ruben, Mario

Journal:

Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 1.72 MB

english, 2009

3

The origin dependence of the material constants: the permittivity and the inverse permeability

Anelli, Marco, Jonsson, Dan, Fliegl, Heike, Ruud, Kenneth

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 454 KB

english, 2015

4

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

Suomivuori, Carl-Mikael, Fliegl, Heike, Starikov, Evgeni B., Balaban, T. Silviu, Kaila, Ville R. I., Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.64 MB

english, 2019

5

Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)

Heike Fliegl, Christof Hättig, Wim Klopper

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 165 KB

english, 2006

6

Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides

Heike Fliegl, Olli Lehtonen, Ying-Chan Lin, Michael Patzschke, Dage Sundholm

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 599 KB

english, 2011

7

Ab Initio Calculation of the Vibrational and Electronic Spectra of trans- and cis-Azobenzene

Fliegl, Heike, Köhn, Andreas, Hättig, Christof, Ahlrichs, Reinhart

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 142 KB

english, 2003

8

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins

Fliegl, Heike, Sundholm, Dage

Journal:

Journal of Organic Chemistry

Year:

2012

Language:

english

File:

PDF, 408 KB

english, 2012

9

The gauge including magnetically induced current method

Fliegl, Heike, Taubert, Stefan, Lehtonen, Olli, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.10 MB

english, 2011

10

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

Kaipio, Mikko, Patzschke, Michael, Fliegl, Heike, Pichierri, Fabio, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 759 KB

english, 2012

11

Coupled-cluster theory with simplified linear-r[sub 12] corrections: The CCSD(R12) model

Fliegl, Heike, Klopper, Wim, Hättig, Christof

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 408 KB

english, 2005

12

Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins

Valiev, Rashid R., Fliegl, Heike, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.26 MB

english, 2013

13

Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings

Taubert, Stefan, Sundholm, Dage, Jusélius, Jonas, Klopper, Wim, Fliegl, Heike

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.06 MB

english, 2008

14

Heteroaromaticity approached by charge density investigations and electronic structure calculations

Hey, Jakob, Leusser, Dirk, Kratzert, Daniel, Fliegl, Heike, Dieterich, Johannes M., Mata, Ricardo A., Stalke, Dietmar

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.65 MB

english, 2013

15

All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

Badri, Zahra, Pathak, Shubhrodeep, Fliegl, Heike, Rashidi-Ranjbar, Parviz, Bast, Radovan, Marek, Radek, Foroutan-Nejad, Cina, Ruud, Kenneth

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 3.31 MB

english, 2013

16

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, Vadim A., Ono, Taizo, Ueki, Hisanori, Vanthuyne, Nicolas, Balaban, Teodor Silviu, Bürck, Jochen, Fliegl, Heike, Klopper, Wim, Naubron, Jean-Valère, Bui, Tam T. T., Drake, Alex F., Rousse

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 2.13 MB

english, 2010

17

Non-perturbative treatment of molecules in linear magnetic fields: Calculation of anapole susceptibilities

Tellgren, Erik I., Fliegl, Heike

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 414 KB

english, 2013

18

Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn3IIIMnII] of the oxygen evolving center in photosystem II

Fliegl, Heike, Fink, Karin, Klopper, Wim, Anson, Christopher E., Powell, Annie K., Clérac, Rodolphe

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 861 KB

english, 2009

19

Mechanistic Insights on the Stereoselective Nucleophilic 1,2-Addition to Sulfinyl Imines

Hennum, Martin, Fliegl, Heike, Gundersen, Lise-Lotte, Eisenstein, Odile

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 491 KB

english, 2014

20

The aromatic character of thienopyrrole-modified 20π-electron porphyrinoids

Valiev, Rashid R., Fliegl, Heike, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.73 MB

english, 2014

21

Aromatic Pathways in Twisted Hexaphyrins

Fliegl, Heike, Sundholm, Dage, Taubert, Stefan, Pichierri, Fabio

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.10 MB

english, 2010

22

Antiaromatic Character of 16 π Electron Octaethylporphyrins: Magnetically Induced Ring Currents from DFT-GIMIC Calculations

Fliegl, Heike, Pichierri, Fabio, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.77 MB

english, 2015

23

Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene

Fliegl, Heike, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

24

Unusual formation of a N-heterocyclic germylene via homolytic cleavage of a C–C bond

Li, Yan, Mondal, Kartik Chandra, Stollberg, Peter, Zhu, Hongping, Roesky, Herbert W., Herbst-Irmer, Regine, Stalke, Dietmar, Fliegl, Heike

Journal:

Chemical Communications

Year:

2014

Language:

english

File:

PDF, 1.12 MB

english, 2014

25

Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins

Fliegl, Heike, Sundholm, Dage, Pichierri, Fabio

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.59 MB

english, 2011

26

Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold

Aasheim, Jens H., Fliegl, Heike, Uggerud, Einar, Bonge-Hansen, Tore, Eisenstein, Odile

Journal:

New Journal of Chemistry

Year:

2014

Language:

english

File:

PDF, 4.99 MB

english, 2014

27

Aromatic Pathways in Carbathiaporphyrins

Valiev, Rashid R., Fliegl, Heike, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.49 MB

english, 2015

28

Predicting the degree of aromaticity of novel carbaporphyrinoids

Valiev, Rashid R., Fliegl, Heike, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.75 MB

english, 2015

29

Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic, and Nonaromatic Hydrocarbons

Fliegl, Heike, Sundholm, Dage, Taubert, Stefan, Jusélius, Jonas, Klopper, Wim

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.71 MB

english, 2009

30

Coupled-cluster response theory with linear-r[sub 12] corrections: The CC2-R12 model for excitation energies

Fliegl, Heike, Hättig, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 161 KB

english, 2006

31

Accurate computational determination of the binding energy of the SO[sub 3]⋅H[sub 2]O complex

Fliegl, Heike, Glöß, Andreas, Welz, Oliver, Olzmann, Matthias, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 146 KB

english, 2006

32

New Insights on Aromatic Pathways of Carbachlorins and Carbaporphyrins Based on Calculations of Magnetically Induced Current Densities

Benkyi, Isaac, Fliegl, Heike, Valiev, Rashid Rinatovich, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.84 MB

english, 2016

33

Evaluating Shielding-Based Ring-Current Models by Using the Gauge-Including Magnetically Induced Current Method

Du, Dou, Sundholm, Dage, Fliegl, Heike

Journal:

Journal of the Chinese Chemical Society

Year:

2016

Language:

english

File:

PDF, 235 KB

english, 2016

34

Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings

Sundholm, Dage, Berger, Raphael J. F., Fliegl, Heike

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.48 MB

english, 2016

35

Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities

Fliegl, Heike, Juselius, Jonas, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 1.04 MB

english, 2016

36

FemEx-female excellence in theoretical and computational chemistry

Mennucci, Benedetta, Eisenstein, Odile, Fliegl, Heike, Hopmann, Kathrin H., Helgaker, Trygve, Ruud, Kenneth

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 100 KB

english, 2015

37

Calculations of magnetically induced current densities: theory and applications

Sundholm, Dage, Fliegl, Heike, Berger, Raphael J.F.

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2016

Language:

english

File:

PDF, 4.41 MB

english, 2016

38

The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge-transfer Excitons

Fliegl, Heike, You, Zhi-Qiang, Hsu, Chao-Ping, Sundholm, Dage

Journal:

Journal of the Chinese Chemical Society

Year:

2016

Language:

english

File:

PDF, 1.89 MB

english, 2016

39

Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting

Kumar, Chandan, Kjærgaard, Thomas, Helgaker, Trygve, Fliegl, Heike

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 750 KB

english, 2016

40

Cover Image, Volume 6, Issue 6

Sundholm, Dage, Fliegl, Heike, Berger, Raphael J.F.

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2016

File:

PDF, 7.29 MB

2016

41

Closed-shell paramagnetic porphyrinoids

Valiev, Rashid R., Fliegl, Heike, Sundholm, Dage

Journal:

Chemical Communications

Year:

2017

Language:

english

File:

PDF, 1.67 MB

english, 2017

42

The Relation Between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity

Kumar, Chandan, Fliegl, Heike, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 690 KB

english, 2017

43

Optical and magnetic properties of antiaromatic porphyrinoids

Valiev, Rashid R., Fliegl, Heike, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.02 MB

english, 2017

44

Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes

Wirz, Lukas Nico, Dimitrova, Maria, Fliegl, Heike, Sundholm, Dage

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 4.18 MB

english, 2018

45

Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

Valiev, Rashid R., Benkyi, Isaac, Konyshev, Yuri V., Fliegl, Heike, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 4.98 MB

english, 2018

46

Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method

Kumar, Chandan, Fliegl, Heike, Jensen, Frank, Teale, Andrew M., Reine, Simen, Kjaergaard, Thomas

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 2.10 MB

english, 2018

47

First Rational Synthesis of Antiaromatic 5,15-Dioxaporphyrin and Its β,β-Linked Dimer Formation upon Oxidation

Nishiyama, Akihide, Fukuda, Masaya, Mori, Shigeki, Furukawa, Ko, Fliegl, Heike, Furuta, Hiroyuki, Shimizu, Soji

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 1.41 MB

english, 2018

48

First Rational Synthesis of Antiaromatic 5,15-Dioxaporphyrin and Its β,β-Linked Dimer Formation upon Oxidation

Nishiyama, Akihide, Fukuda, Masaya, Mori, Shigeki, Furukawa, Ko, Fliegl, Heike, Furuta, Hiroyuki, Shimizu, Soji

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 1.41 MB

english, 2018

49

Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins

Valiev, Rashid R., Fliegl, Heike, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 7.39 MB

english, 2018

50

Ni(II) 10-Phosphacorrole: A Porphyrin Analogue Containing Phosphorus at the Meso Position

Omori, Hiroto, Hiroto, Satoru, Takeda, Youhei, Fliegl, Heike, Minakata, Satoshi, Shinokubo, Hiroshi

Journal:

Journal of the American Chemical Society

Year:

2019

Language:

english

File:

PDF, 4.29 MB

english, 2019

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