BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
BEGIN:DAYLIGHT
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
TZNAME:CEST
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
TZNAME:CET
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20250822T115808Z
LOCATION:Room 5.2A17
DTSTART;TZID=Europe/Stockholm:20250616T112000
DTEND;TZID=Europe/Stockholm:20250616T132000
UID:submissions.pasc-conference.org_PASC25_sess124@linklings.com
SUMMARY:MS1E - Materials for Energy from First Principles
DESCRIPTION:The development of sustainable energy technologies relies heav
 ily on advanced materials. From catalysts for clean energy production to b
 atteries for renewable energy storage, innovations in materials science ar
 e critical to addressing global energy challenges. First-principles quantu
 m-mechanical simulations, particularly those based on density functional t
 heory, play a key role in this field by providing deep insights into mater
 ial behavior, predicting performance, and optimizing materials before expe
 rimental trials. This minisymposium highlights cutting-edge advancements i
 n materials for energy applications, with an emphasis on the transformativ
 e role of first-principles methods and high-performing computing. It conve
 nes experts from academia and industry to explore topics like solar energy
  conversion, advanced batteries, and CO2 capture, crucial for transitionin
 g to a carbon-neutral society and addressing global warming and climate ch
 ange - pressing challenges of our time.\n\nModeling Electrocatalytic Mater
 ials and Interfaces for Energy Conversion\n\nWater electrolysis is a key e
 nabler for meeting the global energy demands by sustainably producing mole
 cular hydrogen and oxygen. While significant progress has been made in dev
 eloping catalysts for the hydrogen evolution reaction and oxygen evolution
  reaction, the performance of electrochemical cel...\n\n\nIsmaila Dabo (Ca
 rnegie Mellon University)\n---------------------\nCURATED COFs: A Computat
 ion-Ready Database for Gas Separation and Beyond\n\nThis is the age of sep
 aration. Conventional separation methods are energy-intensive and environm
 entally unsustainable, making adsorption-based techniques a promising alte
 rnative. Covalent organic frameworks (COFs) have emerged as highly tunable
  materials with modular structures, high surface areas, ...\n\n\nMiriam Ja
 smin Pougin and Berend Smit (EPFL)\n---------------------\nMachine Learnin
 g for Catalyst Design: Insights from Ethanol Reforming and Oxygen Evolutio
 n Reaction\n\nMachine learning (ML) has emerged as a powerful tool for acc
 elerating catalyst discovery by integrating computational and experimental
  data. While ML excels at pattern detection in large datasets, many cataly
 st studies rely on limited experimental data. Our approach combines ML wit
 h first-principles...\n\n\nNong Artrith (Utrecht University, Debye Institu
 te for Nanomaterials Science)\n---------------------\nFrom Jahn-Teller Dyn
 amics to Polaron Transport: Mechanistic Studies of Dynamic Processes in Li
 Mn2O4\n\nThe transition to a sustainable energy economy hinges on advanced
  battery technologies that combine high energy density, rapid charging cap
 abilities, and environmentally responsible materials. Nevertheless, ultraf
 ast dynamics in battery cathodes remain poorly understood despite their cr
 ucial role in...\n\n\nManuel Dillenz, José Maria Castillo Robles, Ivano El
 igio Castelli, and Juan Maria Garcia Lastra (Technical University of Denma
 rk)\n\nDomain: Chemistry and Materials, Physics, Computational Methods and
  Applied Mathematics\n\nSession Chair: Nicola Colonna (Paul Scherrer Insti
 tute)
END:VEVENT
END:VCALENDAR