On the 14th of September Felix will give a talk at MAGIC 2022 (4th workshop on MAGnetically Induced Currents in molecules).
Title: “Bridging between the magnetic and molecular orbital pictures of excited-state aromaticity”
You can download the slides here.
Version 3.0 of the TheoDORE wavefunction analysis package is available. Download the current version below.
Note: TheoDORE 3 has a modified user interface. To use TheoDORE call
theodore theoinp
theodore analyze_tden
theodore analyze_nos
etc.
Download the newest release of the TheoDORE wavefunction analysis program – TheoDORE 3.0 (31 August 2022)
The COLUMBUS programme package – a collection of programs for high-level ab initio molecular electronic structure calculations – has been released open-source. Please find
Any contributions (from small bugfixes to major features) are welcome. You can find more information about contributing here.
Tomorrow, Felix will give a talk at the 10th OpenMolcas Develepors’ Workshop.
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A recent study, lead by Florian Glöcklhofer from Imperial College London, explores the effect of methoxy and thiomethyl subtitutions on a formally antiaromatic macrocycle. The corresponding paper “[2.2.2.2]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p‑phenylene vinylene)s (PPVs)” is available via Open Research Europe, 1, 111, 2012.
The above figure compares the orbitals and aromaticity descriptors for different charge and spin states. Importantly, the symmetry is broken in the T1 state, inhibiting Baird aromaticity. By comparison, the symmetry is retained for the neutral singlet, dianion, and dication states all of which exhibit aromaticity.
Recent work out of the group of Martin Smith at Loughborough University presents the possibility of cleaving a P-P bond at an iridium(III) metal centre by adding an AuCl unit.
Computations elucidate the underlying energetics and rationalise the results using the natural bond orbitals (NBO) approach.
You can find the full text as an Advance Article in Chem. Commun.: Reversible P–P bond cleavage at an iridium(III) metal centre.
Recent research led by Samantha Bodman and Steve Butler from Loughborough University presents a luminescent lanthanide probe with selective affinity for adenosine monophosphate (AMP), able to differentiate AMP from the more highly charged analogues ADP and ATP.
Density functional theory computations shed insight onto the binding modes involved.
You can find the full article at Chem. Sci. 2022, 13, 3386.
Loughborough University is looking to recruit up to three academics at any level (Lecturer to Professor) for the Chemistry Department. Closing date: 03 April.
Science | Join us and make a difference | Loughborough University
Brief summary of essential criteria:
Our new paper “libwfa: Wavefunction analysis tools for excited and open-shell electronic states” was just published in WiRES Comp. Mol. Sci. The libwfa library provides a variety of visual and qunantitative analysis tools to post-process excited-state computations performed within Q-Chem and OpenMolcas.
You can find the libwfa functionality in the Q-Chem documentation under General Excited-State Analysis. To activate libwfa in Q-Chem, use
state_analysis = true
In OpenMolcas use the WFA module, activated via
&WFA
Tomorrow, Felix will give a talk at the virtual CECAM workshop “Exciton Dynamics in Functional Materials: New Theoretical Frontiers.”
Title: Detailed Insight into Exciton Wavefunctions from Quantum Chemistry Computations
You can download the slides here.