Dylan Morgan joined the group to work on his MChem project: “Visualisation of Aromaticity in Macrocycles”. The project is inspired by recent findings that anti-aromaticity in macrocycles provides a promosing route for the design of new battery anodes.
Aromaticity, despite its ubiquity in the discussions, is still surprisingly hard to visualise and quantify. We will endeavour to compare the different available techniques – nucleus-independent chemical shifts, current density plots, and the GIMIC method – with the goal of identifying the most promising ones and streamlining the workflows. In particular, we are interested in 1D, 2D, or even 3D scans of NICS values as inspired by a recent paper on excimers.
An update of the WFA module has been posted to OpenMolcas. This update integrates the fragment-based analysis that was previously only available via the TheoDORE code. In particular, it allows the automatic analysis of excited-state character in transition metal complexes [1, 2] with just a few added lines in the input file to OpenMolcas. This functionality is described here.
Thank you to Feng Chen from Loughborough University’s Research Software Engineering program for implementing the new code.
Version 2.0 of the TheoDORE wavefunction analysis package has been released, download below. The two main features of TheoDORE 2.0 are the computation of conditional electron densities and compatibility with python3.
Conditional electron densities can be used for the visualisation of excited-state electron correlation, see ChemPhotoChem (2019). Below, the application of this method to a PPV oligomer is shown. Here, the probe hole (red) is always fixed on the terminal phenyl ring and the different shapes for the conditional electron density (blue) for the first six excited states is observed. One can see that for the different states the electron is either repelled, attracted or unaffected by the hole.
A paper co-authored by Felix has been featured as the top highly cited paper in J. Chem. Theory Comput. for 2018. Our paper “Benchmarking Excited-State Calculations Using Exciton Properties” has received 22 citations since its publication in early 2018. The paper deals with the question of how we can assess the reliability of excited-state computations in a rigorous and reproducible fashion.
The date and place for the Midlands Computational Chemistry Meeting 2019 are fixed. The meeting will take place on 15 April 2019 at Loughborough University in West Park Teaching Hub. You can find the details here.
Felix’ talk at the EuCheMS conference in Liverpool was highlighted in ChemistryViews. You can find the article here (scroll down to the blue box).
Version 1.7 of the excited state wavefunction analysis package TheoDORE has been released (download here or at the bottom of this page). TheoDORE 1.7 features an interface to ORBKIT, which provides extended plotting capabilities for transition densities, electron/hole densities, and orbitals.