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!
Join us on the dedicated website www.scientist-next-door.org and contribute to the forum!
The ISPG welcomes a new member!
Yorick Lassmann joined the group in March 2020 for his Master Thesis. He will be working on the development of new approximations for the Ab Initio Multiple Spawning technique.
Congratulations to Lea on this prize! Her talk was about the photodynamics of thiophenone.
The N8 Research Partnership is a collaborative network between eight of the most research-intensive universities in the North of England. For more information: Meet the New Pioneers.
The ISPG welcomes four new members!
María Eugenia Sandoval-Salinas (Maru) joined the group as a visiting PhD Student. She will be working on the photochemistry of energy-related small molecules.
Lewis Hutton and Emanuele Marsili are new PhD Students in the group, financed by the ERC StG project SINDAM. They will work on the role of nonadiabatic processes in the photochemistry of Volatile Organic Compounds.
Joe Cooper is a 4th-year project student at Durham University. He will work on the excited-state dynamics of pyrone and coumarin.
Our Overview “Different flavors of nonadiabatic molecular dynamics” with Federica Agostini has been selected to feature on the cover of WIRES Comput. Mol. Sci. this month!
Thanks to Valentina Erastova for her help with its design!
The ISPG welcomes two new members!
Dr. Antonio Prlj joined us as a Postdoctoral Researcher working on the excited-state dynamics of atmospheric molecules – financed by the ERC StG project SINDAM.
Jack Taylor started a summer project in the group and will be working with Antonio on the calculation of photoabsorption cross-sections of transient volatile organic compounds.
First Project Student from the ISPG!!! Thanks for your awesome work in the group and all the best!
The ISPG just published a series of new articles.
In collaboration with the group of Prof. Petr Slavíček in Prague, we investigated the role of initial conditions when simulating the excited-state dynamics of molecules. This question is particularly relevant if one is interested in the simulation of photoexcitation process triggered by long pulses, i.e., when the formation of a nuclear wavepacket in the excited state is not guaranteed. More information can be found in our article just accepted in Faraday Discussions.
More information in:
J. Suchan, D. Hollas, B. F. E. Curchod, P. Slavíček, On the Importance of Initial Conditions for Excited-State Dynamics, Faraday Discuss., accepted (2018).
The two following papers were published in a special issue of the European Journal of Physics B in honor of Hardy Gross.
In the first article, we studied with Dr. Federica Agostini the dynamics of a nuclear wavepacket through a conical intersection using the formalism of the Exact Factorization (EF). In a previous work, we looked at a model of the photoisomerization of retinal for this purpose. In this new article, we employed a different model for the potential energy surfaces and played with their diabatic coupling to study how the time-dependent potential energy surface and vector potential – key quantities of the EF – behave in different nonadiabatic regimes.
More information in:
F. Agostini and B. F. E. Curchod, When the Exact Factorization Meets Conical Intersections…, Eur. Phys. J. B, 91, 141 (2018).
In a second article, we studied the excited-state dynamics of oxirane using the method coined coupled-trajectory mixed quantum/classical (CT-MQC), combined with linear-response time-dependent density functional theory (LR-TDDFT). The results were compared with the Ab Initio Multiple Spawning strategy (also coupled to LR-TDDFT), which reproduces the branching of photoproducts observed in CT-MQC.
More information in:
B. F. E. Curchod, F. Agostini, I. Tavernelli, CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects, Eur. Phys. J. B, 91, 168 (2018).