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BEGIN:VEVENT
DTSTAMP:20260513T214755Z
DTSTART;VALUE=DATE-TIME:20190311T130000
DTEND;VALUE=DATE-TIME:20190311T140000
SUMMARY:Mariana Rossi (FHI Berlin)
TZID:Europe/London
UID:20190311-8a1785d867bc0865016827c137946453@warwick.ac.uk
CREATED:20190226T132911Z
DESCRIPTION:Nuclear quantum effects in weakly bonded systems Weakly bonde
 d systems composed by organic constituents are ubiquitous in nature and 
 nowadays also in technological applications. These systems are typically
  composed by light atoms\, containing a large fraction of hydrogen atoms
 . The quantum nature of the nuclei becomes more pronounced for nuclei wi
 th small masses\, and it can considerably impact the atomic structure\, 
 nuclear dynamics\, and the electronic structure of a given system. In th
 is talk I will discuss our recent efforts to include quantum nuclear eff
 ects in first-principles simulations of high-dimensional systems\, throu
 gh accelerating path-integral molecular dynamics techniques and improvin
 g approximations to nuclear quantum dynamics [1\,2]. I will discuss resu
 lts regarding vibrational spectra isolated molecules and water-based sys
 tems\, reaction rate constants in the deep tunneling regime [3]\, and th
 e interplay of the atomic and electronic structure in systems involving 
 interfaces between organic and inorganic components [2\,4]. [1] M. Rossi
 \, V. Kapil\, and M. Ceriotti\, J. Chem. Phys. 148\, 102301 (2018) [2] Y
 . Litman\, D. Donadio\, M. Ceriotti\, and M. Rossi\, J. Chem. Phys. 148\
 , 102320 (2018) [3] Y. Litman\, J. Richardson\, T. Kumagai\, M. Rossi\, 
 J. Am. Chem. Soc. 141\, 2526-2534 (2019) [4] J. Li\, et. al\, J. Phys. C
 hem. Lett. 9\, 3969–3977 (2018)
LOCATION:D2.02 Engineering
CATEGORIES:
LAST-MODIFIED:20190226T132911Z
ORGANIZER;CN=James Kermode:
END:VEVENT
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