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SUMMARY:Semiclassical Investigation of Nuclear Quantum Effects in Chemical
  Kinetics and Vibrational Spectroscopy
DTSTART:20231220T170000
DTEND:20231220T180000
DTSTAMP:20260531T063755Z
UID:145b55da9f10a82e50c06e93f9754025a810a0dd08bf20764cf16ee4
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr. Chiara Aieta\nDr. Chiara Aieta\nChiara Aieta1\n1Dipartimen
 to di Chimica\, Università degli Studi di Milano\, via C. Golgi 19\, 2013
 3 Milano\, Italy.\n\nNuclear Quantum Effects (NQE) manifest in chemistry i
 n both kinetics and spectroscopy fields. Accounting for the Zero Point Ene
 rgy (ZPE) and tunneling phenomena can explain unexpected experimental obse
 rvations of reaction rate constants.[1] Also\, in spectroscopy\, some spec
 tral features\, such as signal splittings or shifts\, are due to tunneling
  phenomena or quantum delocalization (or localization)\, which cause the s
 ystem to sample the potential energy surface in a non-classical way.[2] Ri
 gorous but at the same time\, affordable methods to include NQE in atomist
 ic simulations must be developed to predict and explain experimental quant
 um mechanical hallmarks. This talk will describe semiclassical approaches 
 for kinetics and spectroscopic applications. Specifically\, the Semiclassi
 cal Transition State Theory (SCTST) can include tunneling and ZPE effects 
 at a higher level of theory than widespread tunneling corrections for clas
 sical TST rate calculations.[3] Then\, the Semiclassical Initial Value Rep
 resentation Molecular Dynamics (SC-IVR-MD) can predict accurate vibrationa
 l spectra and even reproduce vibrational quantum eigenfunctions.[4] Thus\,
  the SC-IVR-MD technique can reproduce the quantum mechanical sampling of 
 the potential energy surface\, fixing purely classical MD vibrational spec
 troscopy pitfalls.[5]\n\n[1]J. Meisner\, J. Kästner Angew. Chem. Int. Ed.
  55\, 5400 (2016).\n[2]P. Schreiner Trends in Chemistry 2\, 980 (2020).\n[
 3]F. Gabas\, G. Di Liberto\, R. Conte\, M. Ceotto Chem. Sci. 9\, 7894 (201
 8).\n[4]R. Conte\, A. Aspuru-Guzik\, M. Ceotto J. Phys. Chem. Lett. 4\, 34
 07 (2013).\n[5]W. Miller\, R. Hernandez\, N. Handy\, D. Jayatilaka\, A. Wi
 lletts Chem. Phys. Lett. 172\, 62 (1990).\n[6]C. Aieta\, F. Gabas\, M. Ceo
 tto J. Phys. Chem. A 120\, 4853 (2016).\n[7]C. Aieta\, F. Gabas\, M. Ceott
 o J. Chem. Theory Comput. 15\, 2142 (2019).\n[8]G. Mandelli\, C. Aieta\, M
 . Ceotto J. Chem. Theory Comput. 18\, 623 (2022).\n[9]C. Aieta\, M. Miccia
 relli\, G. Bertaina\, M. Ceotto Nat. Commun. 11\, 4348 (2020).\n[10]C. Aie
 ta\, G. Bertaina\, M. Micciarelli\, M. Ceotto J. Chem. Phys. 153\, 214117 
  (2020).\n[11]R. Conte\, C. Aieta\, G. Botti\, M. Cazzaniga\, M. Gandolfi
 \, C. Lanzi\, G. Mandelli\, D. Moscato\, M. Ceotto Theor. Chem. Acc. 142\,
  53 (2023).
LOCATION:BCH 3118 https://plan.epfl.ch/?room==BCH%203118
STATUS:CONFIRMED
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