Manuel Hodecker
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View article: eChem: Accelerated Method Development in Quantum Chemistry with Notebooks
eChem: Accelerated Method Development in Quantum Chemistry with Notebooks Open
The eChem project has been previously presented as an interactive platform for quantum and computational chemistry education [J. Chem. Educ. 100, 1664–1671]. However, education is only one side of the eChem project. Another aspect is that …
View article: eChem: Accelerated method development in quantum chemistry with notebooks
eChem: Accelerated method development in quantum chemistry with notebooks Open
We have recently presented the eChem project as an interactive platform for quantum and computational chemistry education [J. Chem. Educ. 100, 1664--1671]. However, education is only one side of the eChem project. Another aspect is that it…
View article: Unitary coupled-cluster theory for the electron propagator: electron attachment and physical properties <i>via</i> the intermediate state representation
Unitary coupled-cluster theory for the electron propagator: electron attachment and physical properties <i>via</i> the intermediate state representation Open
The EA-UCC2 and EA-UCC3 methods enable the calculation of accurate electron affinities within unitary coupled cluster theory. Expectation-value-like expressions for physical properties are derived and presented for IP-UCC and EA-UCC.
View article: eChem: A Notebook Exploration of Quantum Chemistry
eChem: A Notebook Exploration of Quantum Chemistry Open
The eChem project features an e-book published as a web page (10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistr…
View article: eChem: A notebook exploration of quantum chemistry
eChem: A notebook exploration of quantum chemistry Open
The eChem project features an e-book published as a web page https://doi.org/10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computa…
View article: eChem: A notebook exploration of quantum chemistry
eChem: A notebook exploration of quantum chemistry Open
The eChem project features an e-book published as a web page (https://doi.org/10.30746/ 978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying compu…
View article: eChem: A notebook exploration of quantum chemistry
eChem: A notebook exploration of quantum chemistry Open
The eChem project features an e-book published as a web page (https://bit.ly/e-chem), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the underlying theory behind computational chemis…
View article: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Open
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a su…
View article: A Doubly Bridged Bis(phenylethynyl)benzene: Different from a Twisted Tolan
A Doubly Bridged Bis(phenylethynyl)benzene: Different from a Twisted Tolan Open
The synthesis of a doubly bridged 1,4‐bis(phenylethynyl)benzene is reported. The target displays photophysical properties, distinctly different from that of its congeners, the singly bridged tolans. Quantum‐chemical calculations suggest a …
View article: Back Cover: Quinoidal Azaacenes: 99 % Diradical Character (Angew. Chem. Int. Ed. 30/2020)
Back Cover: Quinoidal Azaacenes: 99 % Diradical Character (Angew. Chem. Int. Ed. 30/2020) Open
Puzzling over a diradicalPiecing together the “correct” combination of an azaacene, phenoxyl groups, and dithienobenzene regioisomers has been rewarded by the generation of quinoidal azaacenes with almost pure diradical character that are …
View article: Quinoidal Azaacenes: 99 % Diradical Character
Quinoidal Azaacenes: 99 % Diradical Character Open
Quinoidal azaacenes with almost pure diradical character ( y= 0.95 to y= 0.99) were synthesized. All compounds exhibit paramagnetic behavior investigated by EPR and NMR spectroscopy, and SQUID measurements, revealing thermally populated tr…
View article: Quinoidal Azaacenes: 99 % Diradical Character
Quinoidal Azaacenes: 99 % Diradical Character Open
Quinoidal azaacenes with almost pure diradical character ( y= 0.95 to y= 0.99) were synthesized. All compounds exhibit paramagnetic behavior investigated by EPR and NMR spectroscopy, and SQUID measurements, revealing thermally populated tr…
View article: Cover Feature: Phenylene Bridged Cyclic Azaacenes: Dimers and Trimers (Chem. Eur. J. 27/2018)
Cover Feature: Phenylene Bridged Cyclic Azaacenes: Dimers and Trimers (Chem. Eur. J. 27/2018) Open
Several macrocyclic, phenylene-bridged azaacenes were obtained by condensation or Buchwald–Hartwig couplings in a two-step synthesis. We evaluated the optical and electronic properties, used the targets as emitting materials in OLEDs and d…
View article: CCDC 1847746: Experimental Crystal Structure Determination
CCDC 1847746: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1847744: Experimental Crystal Structure Determination
CCDC 1847744: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1847747: Experimental Crystal Structure Determination
CCDC 1847747: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1588225: Experimental Crystal Structure Determination
CCDC 1588225: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1588224: Experimental Crystal Structure Determination
CCDC 1588224: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1539627: Experimental Crystal Structure Determination
CCDC 1539627: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects
Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects Open
Vibrationally resolved one-photon absorption and electronic circular dichroism spectra of (R)-methyl oxirane were calculated with different electronic and vibronic models selecting, through an analysis of the convergence of the results, th…