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Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (37), p.2194-2113

2019

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Calculations of magnetically induced current densities: theory and applications

Wiley interdisciplinary reviews. Computational molecular science, 2016-11, Vol.6 (6), p.639-678

2016

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-09, Vol.121 (38), p.7282-7289

2017

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Closed-shell paramagnetic porphyrinoids

Chemical communications (Cambridge, England), 2017, Vol.53 (71), p.9866-9869

2017

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

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (23), p.15934-15942

2016

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Three-dimensional aromaticity in an antiaromatic cyclophane

Nature communications, 2019-08, Vol.10 (1), p.3576-7, Article 3576

2019

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Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-05, Vol.122 (20), p.4756-4767

2018

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (30), p.8668-8676

2009

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

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (21), p.9859-9865

2014

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Optical and magnetic properties of antiaromatic porphyrinoids

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (38), p.25979-25988

2017

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Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-10, Vol.116 (41), p.10257-10268

2012

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

The Journal of chemical physics, 2016-12, Vol.145 (23), p.234108-234108

2016

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Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (13), p.6851-6858

2019

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

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (46), p.20659-20665

2011

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

Journal of the American Chemical Society, 2003-08, Vol.125 (32), p.9821-9827

2003

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Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins

Journal of organic chemistry, 2012-04, Vol.77 (7), p.3408-3414

2012

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Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids

Chemistry an international journal, 2021-09, Vol.3 (3), p.1005-1021

2021

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

Molecular physics, 2013-07, Vol.111 (9-11), p.1364-1372

2013

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The gauge including magnetically induced current method

Physical chemistry chemical physics : PCCP, 2011-12, Vol.13 (46), p.25-2518

2011

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Benchmarking Magnetizabilities with Recent Density Functionals

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1457-1468

2021

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Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (51), p.13584-13592

2008

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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

Journal of the American Chemical Society, 2010-08, Vol.132 (30), p.10477-10483

2010

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Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes

Journal of the American Chemical Society, 2021-07, Vol.143 (28), p.10676-10685

2021

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (28), p.5658-5664

2016

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

Physical chemistry chemical physics : PCCP, 2017-08, Vol.19 (30), p.20213-20223

2017

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Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Calculations of magnetically induced current densities: theory and applications

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

Closed-shell paramagnetic porphyrinoids

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

Three-dimensional aromaticity in an antiaromatic cyclophane

Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

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

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

Optical and magnetic properties of antiaromatic porphyrinoids

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

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

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

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

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

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins

Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids

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

The gauge including magnetically induced current method

Benchmarking Magnetizabilities with Recent Density Functionals

Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings

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

Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes

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

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

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