BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Excited State NonAdiabatic Molecular Dynamics in dendrimers: cross
 ings\, energy funneling and state-specific vibrations - Prof. Sebastian Fe
 rnandez-Alberti\, Universidad Nacional de Quilmes\, Argentina
DTSTART:20120628T133000Z
DTEND:20120628T143000Z
UID:TALK38785@talks.cam.ac.uk
CONTACT:Richard Gymer
DESCRIPTION:Non-Adiabatic Excited-State Molecular Dynamics simulations (NA
 -ESMD) and Excited-\nState Instantaneous Normal Modes (ES-INMs) analyses h
 ave been applied to study the\nnature of the electronic and vibrational en
 ergy transfer in different model dendritic\nmolecules built from linear po
 ly-phenylene ethynylene (PPE) units linked:\nThe initial laser excitation 
 creates an exciton delocalized between the absorbing two-ring\nlinear PPE 
 units. Thereafter\, we observe an ultrafast directional change in the spat
 ial\nlocalization of the transient electronic transition density. The anal
 ysis of the intramolecular\nflux of the transition density shows a sequent
 ial through-bond two-ring→three-ring→fourring\ntransfer as well as an 
 effective through-space direct two-to-four ring transfer. The\nvibrational
  excitations of C(triple-bond)C stretching motions change according to tha
 t. A\nmechanism of unidirectional energy transfer is presented based on th
 e variation of the\nenergy gaps between consecutive electronic excited sta
 tes in response to the\nintramolecular flux of the transition density. Fin
 ally\, we describe the state-specific\nvibrations that participate in the 
 unidirectional energy transfer between the coupled\nchromophores in a bran
 ched dendrimeric molecule.\n* S. Fernandez-Alberti\, V. D. Kleiman\, S. Tr
 etiak\, and A. E. Roitberg\, J. Phys. Chem A\, 113\, 7535-\n7542\, (2009).
 \n* S. Fernandez-Alberti\, V. D. Kleiman\, S. Tretiak\, and A. E. Roitberg
 \, J. Phys. Chem. Lett. 1\, 2699-\n2704. (2010).\n* T. Nelson\, S. Fernand
 ez-Alberti\, V. Chernyak\, A. E. Roitberg\, and S. Tretiak\, J. Phys. Chem
 . B\,\n115\, 5402-5414 (2011).\n* T. Nelson\, S. Fernandez-Alberti\, V. Ch
 ernyak\, A. E. Roitberg\, and S. Tretiak\, J. Chem. Phys.\, 136\,\n054106 
 (2012).
LOCATION:Kapitza Building Seminar Room\, Cavendish Laboratory\, Department
  of Physics
END:VEVENT
END:VCALENDAR