Congratulations to the ISPG for a new series of super exciting articles!
Lea and Yorick worked (in collaboration with Todd Martínez at Stanford University) on a comparison between the recently developed stochastic-selection ab initio multiple spawning (SSAIMS) and surface hopping for three challenging molecules – cyclopropanone, fulvene, and 1,2-dithiane. A big surprise: SSAIMS can get cheaper than surface hopping while still preserving the accurate AIMS description of nonadiabatic processes! For more information, check out their article here.
Yorick developed a novel strategy for Gaussian selections in AIMS without the need for a user-defined parameter (as it is unfortunately the case in SSAIMS). His Ab Initio Multiple Spawning With Informed Stochastic Selections (AIMSWISS) strategy offers a very cheap approach to multiple spawning! More information can be found here.
Emanuele and Antonio highlighted a dramatic flaw of the electronic-structure method called ADC(2) when studying carbonyl-containing molecules – quite a common functional group in atmospheric volatile organic compounds! They rationalized this issue using high-level electronic structure methods (XMS-CASPT2). If you need to use ADC(2) for this type of molecules, you may want to have a look at their article.
A postdoctoral position is available in the group to understand and predict the photochemistry of transient volatile organic compounds in our atmosphere!
This project builds upon some recent theoretical work in the group and is part of the ERC Starting Grant ‘SINDAM – Sunlight-Induced Nonadiabatic Dynamics of Atmospheric Molecules’. The successful candidate will develop a general strategy to predict sunlight absorption and subsequent nonradiative decay pathways for atmospheric volatile organic compounds.
The post is fixed term for up to 30 months and application must be received before the end of 28/04/2021 (UK time). The ideal start time would be in the summer 2021 but can be flexible.
Details of the position and the application procedure are available from the following link.
Applications are particularly welcome from women and black and minority ethnic candidates, who are under-represented in academic posts in the University.
A lot of things happened recently in the ISPG! Let’s try to give a quick summary here in a few points!
Congratulations to Joe who brilliantly defended his Master Project on the photodynamics of coumarin and pyrone!!! Joe will start a PhD soon in the group of Dr Adam Kirrander at the University of Edinburgh! All the best Joe and thanks for your time in the group!
Congratulations to Lea who published a very exciting article on a molecular version of Tully’s models to test nonadiabatic dynamics! This work is available here open access (initial conditions too if you want to test your method) and made the cover of PCCP (also highlighted as “Hot Article”)!
In another work, Lea studied the photodynamics of thiophenone after photoexcitation but also after it returned in the ground electronic state, leading to the athermal formation of numerous photoproducts! This work was done in collaboration with experimentalists who used time-resolved photoelectron spectroscopy to follow the ring-opening of thiophenone. This collaborative work has been published in Nature Chemistry! Cover art by Lea.
Antonio, in collaboration with Lea and Emanuele, just published a work on how one can compute photolysis rate constant for Volatile Organic Compounds using nonadiabatic dynamics! This work emanates from our ERC Starting Grant SINDAM and offers exciting new perspectives in understanding the photochemistry of transient VOCs. The article was published in the Journal of Physical Chemistry Letters open access.
Antonio also worked on the photochemistry of quinine in collaboration with the groups of Dr. Paul McGonigal, Dr. Marc Etherington, and Prof. Andy Monkman. The work was showcased on the cover of Chemical Science!
Finally, an exciting collaboration with the group of Prof Verlet on monitoring the adiabatic dynamics of a dye molecule in gas phase has been recently published in Nature Communications (Editors’ Highlight)!
An amazing initiative from Dr. Erastova (University of Edinburgh) with a contribution from the ISPG!
We are a small group of scientist and we aim to bring together communities during the lockdown and homeschooling. We are here to share with children our passion for science, hoping more of you will find it as exciting!