List of works - Heike Fliegl

Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.

scientific article published in August 2003

Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn(3)(III)Mn(II)] of the oxygen evolving center in photosystem II.

scientific article

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

Accurate computational determination of the binding energy of the SO3∙H2O complex

scientific article published on 01 August 2006

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

scientific article published on 30 October 2013

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

scientific article published on 31 May 2016

Antiaromatic character of 16 π electron octaethylporphyrins: magnetically induced ring currents from DFT-GIMIC calculations.

scientific article published on 28 August 2014

Aromatic Pathways in Carbathiaporphyrins

scientific article published on 06 February 2015

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins

scientific article published on 19 March 2012

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

scientific article published on 30 September 2011

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

Aromatic pathways in twisted hexaphyrins

scientific article published in July 2010

Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]

Calculation of magnetically induced currents in hydrocarbon nanorings.

scientific article published in December 2008

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

scientific article published on 17 September 2019

Calculations of magnetically induced current densities: theory and applications

Closed-shell paramagnetic porphyrinoids

scientific article

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

scientific article published on 09 January 2014

Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies

scientific article published on 01 January 2006

Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model

scientific article published on 01 February 2005

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

scientific article published on 08 October 2012

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

Expanding the coordination cage: a ruthenium(II)-polypyridine complex exhibiting high quantum yields under ambient conditions.

scientific article

FemEx-female excellence in theoretical and computational chemistry

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations.

scientific article published in June 2019

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

scientific article published on 20 June 2016

Heteroaromaticity approached by charge density investigations and electronic structure calculations

scientific article published on 4 November 2013

Hydrogen-bond strengths by magnetically induced currents

scientific article published on 12 November 2010

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

Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins

scientific article published on 05 September 2013

Knowledge Graph Based RDM Solutions

scientific article published on 7 September 2023

Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes

scientific article published on 16 March 2018

Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons.

scientific article published in July 2009

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

article

New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities

scientific article

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

scientific article published in October 2013

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

scientific article published in December 2016

Optical and magnetic properties of antiaromatic porphyrinoids.

scientific article published on 18 September 2017

Predicting the degree of aromaticity of novel carbaporphyrinoids

scientific article published on 11 May 2015

Rational Synthesis of Antiaromatic 5,15-Dioxaporphyrin and Oxidation into β,β-Linked Dimers

scientific article published on 13 July 2018

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

scientific article published on August 2010

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

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

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

scientific article published on 21 December 2015

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

scientific article published on 28 August 2017

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

scientific article published on 01 June 2014

The gauge including magnetically induced current method

scientific article published on 12 September 2011

The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes

scientific article published on 01 August 2017

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

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

Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds

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

scientific article published on 18 February 2014

List of works by Heike Fliegl

Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.

Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn(3)(III)Mn(II)] of the oxygen evolving center in photosystem II.

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

Accurate computational determination of the binding energy of the SO3∙H2O complex

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

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

Antiaromatic character of 16 π electron octaethylporphyrins: magnetically induced ring currents from DFT-GIMIC calculations.

Aromatic Pathways in Carbathiaporphyrins

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins

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

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

Aromatic pathways in twisted hexaphyrins

Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]

Calculation of magnetically induced currents in hydrocarbon nanorings.

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Calculations of magnetically induced current densities: theory and applications

Closed-shell paramagnetic porphyrinoids

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

Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies

Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

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

Expanding the coordination cage: a ruthenium(II)-polypyridine complex exhibiting high quantum yields under ambient conditions.

FemEx-female excellence in theoretical and computational chemistry

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations.

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

Heteroaromaticity approached by charge density investigations and electronic structure calculations

Hydrogen-bond strengths by magnetically induced currents

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

Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins

Knowledge Graph Based RDM Solutions

Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes

Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons.

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

New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities

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

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

Optical and magnetic properties of antiaromatic porphyrinoids.

Predicting the degree of aromaticity of novel carbaporphyrinoids

Rational Synthesis of Antiaromatic 5,15-Dioxaporphyrin and Oxidation into β,β-Linked Dimers

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

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

The Dalton quantum chemistry program system

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

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

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

The gauge including magnetically induced current method

The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes

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

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

Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds

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