Lista de obras - Heike Fliegl - Dominio Público Uruguay

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

artículo científico publicado en 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.

artículo científico publicado en 2009

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

artículo científico publicado en 2019

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

artículo científico publicado en 2006

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

artículo científico publicado en 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.

artículo científico publicado en 2014

Aromatic Pathways in Carbathiaporphyrins

artículo científico publicado en 2015

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins ⬇️

artículo científico publicado el 19 de marzo de 2012

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

Benchmarking Magnetizabilities with Recent Density Functionals

artículo científico publicado en 2021

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

scientific article published on 01 July 2018

Calculation of magnetically induced currents in hydrocarbon nanorings.

artículo científico publicado en 2008

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

artículo científico publicado en 2019

Calculations of magnetically induced current densities: theory and applications

Closed-shell paramagnetic porphyrinoids

artículo científico publicado en 2017

Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

scientific article published on 09 May 2018

Correction to “Benchmarking Magnetizabilities with Recent Density Functionals”

artículo científico publicado en 2021

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

artículo científico publicado en 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

artículo científico publicado en 2005

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

artículo científico publicado en 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.

artículo científico publicado en 2009

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.

artículo científico publicado en 2019

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

artículo científico publicado en 2016

Heteroaromaticity approached by charge density investigations and electronic structure calculations

artículo científico publicado en 2013

Hydrogen-bond strengths by magnetically induced currents

artículo científico publicado en 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

artículo científico publicado en 2013

Knowledge Graph Based RDM Solutions

artículo científico publicado en 2023

Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

scientific article published on 11 March 2019

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

artículo científico publicado en 2013

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

artículo científico publicado en 2016

Optical and magnetic properties of antiaromatic porphyrinoids.

artículo científico publicado en 2017

Predicting the degree of aromaticity of novel carbaporphyrinoids

artículo científico publicado en 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

artículo científico publicado en 2010

Spatial Contributions to Nuclear Magnetic Shieldings

artículo científico publicado en 2021

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

The Dalton quantum chemistry program system

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico

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

artículo científico publicado en 2014

The gauge including magnetically induced current method

artículo científico publicado en 2011

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

artículo científico publicado en 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

Three-dimensional aromaticity in an antiaromatic cyclophane

scientific article published on 08 August 2019

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

artículo científico publicado en 2014

Lista de obras de 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.

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

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]

Benchmarking Magnetizabilities with Recent Density Functionals

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

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

Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

Correction to “Benchmarking Magnetizabilities with Recent Density Functionals”

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

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

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

Spatial Contributions to Nuclear Magnetic Shieldings

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

Three-dimensional aromaticity in an antiaromatic cyclophane

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