Welcome to the Publications page! Here you can find a list of articles, papers, and other works.

  • Penguin: A Python-based Program for Electronic Structure Calculations based on Coupled Cluster Theory
    Authors: Andreas Erbs Hillers-Bendtsen, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Phillip Gustav Iuel Luno̷e Dünweber, Lars Henrik Olsen, Laust Rask, Georg Ingvartsen Junker, Rasmine Maria Hansen Knudsen, and Kurt V. Mikkelsen Published in: The Journal of Physical Chemistry A Date: Published October 2025 Abstract: The Penguin program is an open-source Python program that enables molecular property and spectroscopy calculations using coupled cluster theory and perturbation theory approaches, such as cluster perturbation theory and Mo̷ller-Plesset perturbation theory. This is the first time that cluster perturbation theory approaches have been made available in open source software. The program is written in a modular and object-oriented fashion and features a matrix element library for evaluating commonly encountered terms in coupled cluster theory. The Penguin program supports interactive usage through Jupyter notebooks, making it ideal for educational purposes as well as rapid prototyping of novel coupled cluster and perturbation theory methods. In the current version, the program also features an OpenMP/MPI parallel version of the CC2 model highlighting the high performance computing potential that can be realized using this strategy of software design. DOI: 10.1021/acs.jpca.5c02513

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  • Extended Tetrathiafulvalenes: Intramolecular Interactions Within 2,2′-Biphenyl-Bridged Fluorene-Dithiafulvenes
    Authors: Peter Lundgård Krøll, Laust Rask, Florim Seljmani, Viktor Bliksted Roug Pedersen, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen Published in: The Journal of Physical Chemistry A Date: Published January 2026 Abstract: Tetrathiafulvalene (TTF) is a well-known redox-active molecule that undergoes two reversible one-electron oxidations to afford stable cationic species. Its redox and optical properties, as well as molecular geometry and self-association behavior, can be systematically tuned through incorporation of a π-conjugated framework between the two dithiole rings. Herein, we report the synthesis of novel extended TTF scaffolds in which two fluorene-dithiafulvene units are rigidly connected via a 2,2′-biphenyl spacer. Crystallographic, computational, and 1H nuclear magnetic resonance (NMR) spectroscopic studies show that the neutral scaffolds take a conformation allowing for intramolecular associations between the two fluorene-dithiafulvene units. Electrochemical studies further reveal intramolecular stabilization of radical cations owing to mixed valence dimer formation, supported by a strong near-infrared absorption. DOI: 10.1002/cplu.202500705

  • Conductance of a SubPc Molecular Junction using Redfield Theory Authors: Laust Rask, Kurt V. Mikkelsen Published in: TBD Date: TBD Abstract: The global demand for sustainable energy is increasing and OPV devices has emerged as possible solution to generate cheap and sustainable solar power. In this study, the conductance of a single molecule gold-SubPc junction has been investigated through simulation using the Redfield master equation. Both real and imaginary polarisabilities has been employed to describe the electrodes and a QM/MM approach has been used to compute the junctions which are quite large systems. Coulomb diamonds at steady state was generated using a fairly simple approach only requiring prior knowledge of the reduced density operator. This was the case for when the distance between the electrodes and SubPc was below 2.00˚A and when rotating the molecule around the axis between the electrodes, no significant difference was noted.

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