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CATEGORIES:Engineering
CATEGORIES:Lectures/Conferences
CATEGORIES:Utilities
CATEGORIES:Panel/Seminar/Colloquium
CATEGORIES:Research
CATEGORIES:Main
CONTACT;X-BEDEWORK-UID=00f1fcdb-0f068baf-010f-068baf83-00000004:None
CREATED:20241212T180124Z
DESCRIPTION:TITLE: The quantum properties of molecular interfaces\n\nAbstr
 act: \nWeakly bonded interfaces composed by molecular and solid-state ino
 rganic materials give rise to a rich variety of nuclear motion and tunabl
 e nuclear structure that is tightly connected to diverse electronic prope
 rties in these systems. In my talk\, I will discuss how we push the limit
 s of density-functional theory and different ab initio techniques that ca
 pture nuclear motion to unravel the properties of realistic interfaces [1
 ].\nI will discuss how they can be connected to first-principles electron
 ic structure and machine-learning approaches [2\,3]. Applications where t
 he quantum nature of the nuclei become indispensable to assess structural
  and electronic properties these interfaces will be shown and discussed [
 4]\, as well as how these can be characterised by the simulation of exper
 imentally observable quantities like tunneling rate constants and advance
 d vibrational spectroscopy [5\,6].\n[1] J. Chem. Phys. 154\, 170902 (2021
 )\; [2] J. Chem. Theory Comput. 17\, 7203- 7214 (2021)\; [3] J. Chem. Phy
 s. 159\, 014103 (2023)\; [4]  arXiv:2411.10994 (2024) [5] J. Chem. Phys. 
 156\, 194106 (2022)\; [6] J. Phys. Chem. Lett. 14\, 6850 (2023)
DURATION:PT1H
DTSTAMP:20250220T190844Z
DTSTART;TZID=America/New_York:20250326T120000
LAST-MODIFIED:20250220T190844Z
LOCATION;X-BEDEWORK-UID=18832edc-1b27e154-011b-2825f3ad-0000002f:Fitzpatri
 ck Center Schiciano Auditorium Side B\, room 1466
STATUS:CONFIRMED
SUMMARY:DMI/MEMS Seminar Presented by Prof Mariana Rossi
UID:CAL-8a000483-92c3adf6-0193-bc085db9-00001839demobedework@mysite.edu
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 opics/Research
X-BEDEWORK-CS;X-BEDEWORK-PARAM-DESCRIPTION="/principals/users/agrp_Artsand
 Sciences_Biology,/principals/users/agrp_PrattSchool_BME,/principals/users
 /agrp_SchoolofMedicine_CellBiology,/principals/users/agrp_ArtsandSciences
 _Chemistry,/principals/users/agrp_PrattSchool_CEE,/principals/users/agrp_
 PrattSchool_ECE,/principals/users/agrp__ArtsandSciences_Mathematics,/prin
 cipals/users/agrp_PrattSchool_MEMS,/principals/users/agrp_NSOE_NicholasIn
 stituteforEnvironmentalPolicySolutions,/principals/users/agrp__ArtsandSci
 ences_Physics,/principals/users/agrp_PrattSchool,/principals/users/agrp__
 ArtsandSciences_TrinityCollege,":Biology\,Biomedical Engineering (BME)\,C
 ell Biology\,Chemistry\,Civil and Environmental Engineering (CEE)\,Electr
 ical and Computer Engineering (ECE)\,Mathematics\,Mechanical Engineering 
 and Materials Science (MEMS)\,Nicholas Institute for Energy\, Environment
  and Sustainability\,Physics\,Pratt School of Engineering\,Trinity Colleg
 e
X-BEDEWORK-STUDENT-CONTACT;X-BEDEWORK-PARAM-EMAIL=liana.igescu@duke.edu:Li
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X-BEDEWORK-SPEAKER:Mariana Rossi
X-BEDEWORK-SUBMITTEDBY:lmi3 for Duke Materials Initiative (agrp_Institutes
 _MaterialsScienceandEngineering)
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END:VEVENT
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