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SUMMARY:Quantum Dynamics from Classical Trajectories: Direct simulation of
  charge transfer in enzymes and molecular catalysts
DTSTART:20121106T140000
DTEND:20121106T151500
DTSTAMP:20260407T070741Z
UID:7cca223c5fa96bd81aa26b380b55f38db34db20b3db00d8a4e506b29
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Thomas F. Miller\, III\nDivision of Chemistry and Chemic
 al Engineering\,\nCalifornia Institute of Technology\nCondensed-phase char
 ge-transfer reactions are a central feature of many biological and synthet
 ic catalytic pathways. The development of accurate\, scalable methods to s
 imulate and understand these reactions is thus a central challenge for che
 mical theory.  In the first part of the talk\, we will describe recently 
 developed path-integral methods for the direct simulation of condensed-pha
 se electron transfer\, proton transfer\, and proton-coupled electron trans
 fer (PCET) reactions.  Specific applications will include (i) characteriz
 ation of the role of nanometer-scale protein fluctuations in facilitating 
 enzyme-catalyzed hydrogen transfer and (ii) comparison of concerted vs. se
 quential reaction pathways for PCET in mixed-valence iron bi-imidazoline s
 ystems.  In the second part of the talk\, we will discuss recent advances
  in the use of exactly embedded density functional theory methods to obtai
 n potential energy surfaces for chemical reactions.
LOCATION:BCH 3118 https://plan.epfl.ch/?room==BCH%203118
STATUS:CONFIRMED
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