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SUMMARY:Leveraging theory and simulation to decode and design multidimensi
 onal  electronic spectroscopies in the condensed phase - Prof. Thomas E. M
 arkland (Stanford)
DTSTART:20260115T140000Z
DTEND:20260115T151500Z
UID:TALK239767@talks.cam.ac.uk
CONTACT:Bo Peng
DESCRIPTION:Linear spectroscopies\, ranging from electronic to Raman and i
 nfra-red\, are the \nworkhorse methods used to interrogate nuclear and ele
 ctronic time and energy scales \nof chemical systems. However\, in disorde
 red condensed phase systems the presence of\n many overlapping features ma
 kes decoding the information present to obtain the \nindividual processes 
 and states present\, the timescales of their interconversion\, and the \nm
 olecular motions they arise from extremely challenging. In this talk\, I w
 ill discuss how \none can harness theory and simulations that include both
  nuclear and electronic \nquantum effects and machine learning to provide 
 molecular-level insights into \nmultidimensional spectroscopies. In partic
 ular\, two-dimensional electronic \nspectroscopy (2DES) provides rich info
 rmation about how the electronic states of \nmolecules\, proteins\, and so
 lid-state materials interact with each other and their \nsurrounding envir
 onment that can be interpreted with the aid of simulations. I will \ndiscu
 ss how one can leverage and develop methods from electronic structure theo
 ry\, \nmachine learning\, and electronically nonadiabatic quantum dynamics
  to develop \npractical approaches to simulate and understand 2DES with at
 omistic detail\, to uncover \nhow nuclear motions mediate electronic energ
 y relaxation and how these processes \nmanifest in electronic spectroscopi
 es.
LOCATION:Seminar Room 3\, RDC
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