Singlet-Triplet Energy Gaps in Planar Organic Chromophores

A new framework for tuning singlet-triplet (S1/T1) gaps based on electrostatic interactions of the transition density is developed. Three widely applicable design rules for maximizing the singlet-triplet gap are derived: minimizing the number of electrons, localizing the excitation, and optimizing through-space interactions.  

 

W. Zeng, C. Zhong, H. Bronstein, F. Plasser
Understanding and Tuning Singlet-Triplet (S1/T1) Energy Gaps in Planar Organic Chromophores
Angew Chemie Int Ed in print (2025), DOI: 10.1002/anie.202502485

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Post-Doc Position on the Dynamics of High-Energy Materials at Loughborough University, UK

Applications are invited for a postdoctoral research associate position in computational chemistry at Loughborough University. This is a DSTL funded position to work with Dr Kenny Jolley and Dr Felix Plasser (Chemistry, Loughborough University) on predicting the crystal structure, dynamics and physical properties of energetic materials.

The successful applicant will conduct molecular dynamics (MD) and accelerated MD simulations on energetic compounds. Bulk physical properties, stability to shock and heat, and reaction pathways will be modelled and compared to experimental data. In a later stage, we will perform time-resolved simulations of explosion processes.

This position is ideally suited for an ambitious early career researcher with a background in computational chemistry and materials modelling. The successful candidate will be highly motivated with a strong research track record and a desire to pursue multidisciplinary research.

Feel free to contact me or Dr Kenny Jolley for informal equiries.

Closing date for applications is 24/11/2023, please follow this link for further info.

Invasions

George Bush's invasion in Iraq is, by many measures, already quite a low starting point. But something that was never on the table was the idea the that the USA was going to annex part of Iraq's territory. No, annexing other people's territory is no longer part of the game plan (as for example Y. N. Harari argues). It's something that hasn't happened since WWII. So, then, what is Putin's goal? Is it about ousting a supposedly Nazi (albeit Jewish) regime or is it about annexing Ukraine's territory? Well, it is a question that we don't even have to ask. Russia has already annexed part of Ukraine's territory.

 

Every country has its grievances. For example, Austria lost Trentino (= Southern Tyrol) after WWII. German's are probably unhappy about giving Alsace and Lorraine to France. The Ireland conflict is obviously still big. And here we are not even talking about all the African countries with their neatly straight lines drawn in French and British boardrooms, not reflecting any natural borders at all. Ever since recorded history, these kinds of conflicts were resolved by war. But, amazingly, no such territorial war has happened since WWII. So, what is at stake with Russia's invasion and attempted annexation of Ukraine? Our whole world structure assured by territorial integrity, putting peace and prosperity before pride and vanity.

 

In summary, even if all the pictures of bombed apartment buildings are fakes (which there is no reason to believe), even if Zelensky is an oppressive Nazi (which is even more absurd), even if one is unaware of the growing number of refugees, even then there is no way to compare Russia's invasion in Ukraine with the US invasion in Iraq (which is already quite a low starting point). Much more is at stake here.

Covidiots and Covidians

 The world is divided between Covidiots and Covidians. Covidiots, who think it is all overblown (or never a thing in the first place), that all major governments and global organisations got it wrong (and only they got it right), and who could not be swayed by any amount of evidence. Covidians, who would not leave the house without at least two face masks on and want everyone jabbed at least weekly. Obviously, there is a third route, the person who processes all the evidence without preconceived judgements and adjusts their actions according to the most recent data. Can we all say that we are truly in the third camp?

To a large part the divide aligns with the political spectrum (using some general ideas from Michal J. Sandel). Libertarians on the one hand would  say: "I would not force you to wear a face mask even if not doing so were to put me in danger (and hence I am not wearing one myself)." Community focussed people would say: "I would wear a face mask for you even on the off-chance that it provides any benefit at all (and hence I expect you to do so, too)." Both of those are clearly noble sentiments (if phrased like this). But, critically, neither of them actually needs to look at the data to make this judgement. And I think this is the real problem: We have already made up our minds about what is the right course of action. And then we retrofit the data to match our convictions placing us straight into the Covidiot/Covidian camps.

Academic positions at Loughborough

Loughborough University is planning to fill up to three academic positions in the Chemistry Department.

Short summary:

• High-quality research
• Ability to teach Physical Chemistry or Biochemistry
• Closing date: 3rd April 2022

Full information here

https://www.lboro.ac.uk/join-us/outstanding/science/

This is a great chance for anyone aiming to take their career to the next level. Hiring is at any level. Anyone between ~3 years postdoc experience and full professor can apply.