Release of TheoDORE 2.0 (beta)

Felix

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.

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Talks: Marseille and Montpellier

Felix

This week Felix will give a seminar talks at Marseille and Montpellier entitled”New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics.” The talk briefly summarises a number of computational methods developed.

Wavefunction analysis methods:

Methods for nonadiabatic dynamics simulations:

You can download the slides here:

Download

Talk: Ionic and covalent states

Felix

Tomorrow, Felix will give a talk at the Computational Molecular Science Meeting in Warwick: “Understanding ionic and covalent wavefunction character without valence bond theory”.

The talk presents some new ideas on a long-standing question in computational chemistry, the connection between valence-bond theory and molecular orbital theory. In particular, the talk will be explore how two concepts from valence-bond theory, ionic and covalent wavefunction character, can be reconstructed from general quantum chemistry computations performed in the molecular orbital picture. The talk is based on the following paper in ChemPhotoChem.

You can download the slides here:

Download

Paper: Visualisation of electron correlation

Felix

Felix’s first purely Loughborough grown paper just appeared as a Communication in ChemPhotoChem: “Visualisation of Electronic Excited‐State Correlation in Real Space“. The paper explores a new method for visualising electron correlation exemplified in the case excited states represented in the electron/hole picture. The idea is to fix the hole on one fragment of the system and to observe how the excited electron adjusts to this position.

Below, I am showing this analysis for the lowest 10 excited states of the system. The hole (shown in red) is always located on the second thiophene unit from the right. The electron (shown in blue) adjusts in different ways to this hole position, either moving toward it or going away from it.

As shown above, the method offers a new and intuitive way of viewing correlated exciton wavefunctions. It was also shown in this paper how the method allows to naturally distinguish between ionic and covalent states of naphthalene without any explicit reference to valence bond theory.

Talk: New Tools for Computational Photochemistry

Felix

Tomorrow, Felix will give a seminar talk at the University of Nottingham – “New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics.” The talk briefly summarises a number of computational methods developed.

Wavefunction analysis methods:

Methods for nonadiabatic dynamics simulations:

You can download the slides here:

Download

Poster: Boosting the efficiency of nonadiabatic dynamics simulations

Felix

On 8th January, Felix will present a poster entitled “Boosting the efficiency of nonadiabatic dynamics simulations” at the RSC Spectroscopy and Dynamics Group meeting in Nottingham. This poster will discuss how the efficiency of nonadiabatic dynamics simulations can be dramatically enhanced by using model potentials. Two recent papers, showing the application of vibronic coupling models and Frenkel exciton models will be discussed.

You can download the poster here:

Download

Paper: Two-Photon Polymerisation Initiators

Felix

A joint experimental and computational study with groups from Vienna and Geneva just appeared in Sci. Rep.: “Wavelength-optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-triazines.” In this paper, the two-photon absorption properties of a new class of aminostyryl-triazines were investigated showing good agreement between experiment and computation. Furthermore, the practical applicability of these molecules for 3D-printing was shown.