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BEGIN:VEVENT
DTSTAMP:20260505T180912Z
DTSTART;VALUE=DATE-TIME:20231002T130000
DTEND;VALUE=DATE-TIME:20231002T140000
SUMMARY:WCPM Seminar - Lukas Hörmann\, University of ÌÇÐÄTV
TZID:Europe/London
UID:20231002-8a1785d78a840e9f018a9aed0d1c5b8a@warwick.ac.uk
CREATED:20231005T180742Z
DESCRIPTION:The impact of the atomic structure of an interface on its ele
 ctronic and mechanical properties Organic adlayers on inorganic substrat
 es often display unique properties. These properties depend\, apart from
  the chemical composition\, on the structure of the adlayer. Yet\, due t
 o the enormous number of possible surface interface structures\, is not 
 feasible to use conventional stochastic algorithms for the identificatio
 n of structures with desirable properties. To overcome this challenge\, 
 we coarse grain the search space and combine Bayesian machine-leaning wi
 th first-principles electronic-structure modeling. This allows consideri
 ng structures containing up to 100 molecules per unit cell and enables p
 redicting properties such as formation energies\, work functions\, coher
 ent fractions (obtained via X-ray standing wave measurements) as well as
  shear forces. Our approach enables investigating dense-packed interface
  structures\, with good agreement with experiment. We generate insight i
 nto how the interactions at the interface impact the formation of differ
 ent structural motifs and gauge the impact of thermodynamic conditions o
 n the interface structure and its properties. Moreover\, we perform geom
 etry optimisation of large-scale interface structures to study the forma
 tion of static distortion waves and their impact on the frictional prope
 rties of the interface. As an outlook\, we discuss how to account for dy
 namical processes at interfaces\, where we focus on the study of energy 
 dissipation as a result of electronic and photonic excitations. Join on 
 your computer\, mobile app or room device Click here to join the meeting
  Meeting ID: 353 580 952 660 Passcode: Wko63p
LOCATION:D.202\, School of Engineering
CATEGORIES:WCPM
LAST-MODIFIED:20231005T180742Z
ORGANIZER;CN=Sarah Jarratt:
END:VEVENT
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