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CATEGORIES:Materials Chemistry Research Interest Group
SUMMARY:Chemical reactivity in solution and under confinem
 ent – Applications and computational developments 
 - Professor Fernanda Duarte (Hertford College\, Un
 iversity of Oxford)
DTSTART;TZID=Europe/London:20210304T140000
DTEND;TZID=Europe/London:20210304T150000
UID:TALK157588AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/157588
DESCRIPTION:Recent advances in both experimental and computati
 onal techniques pose an exciting yet challenging t
 ime for chemistry. Current computational methods e
 nable chemists to interrogate chemical processes a
 t the molecular level and in complex environments.
  Despite these advances\, several challenges remai
 n in order to accurately and efficiently explore c
 hemical reactivity in the condensed-phase.\n\nIn t
 his talk\, I will discuss our ongoing efforts to b
 uild systematic and widely accessible protocols to
  elucidate reaction mechanisms\,1 guide reaction o
 ptimisation\,2 and catalyst design.3-4 Two major t
 hemes include i) automation of reaction mechanism’
 s prediction and ii) design of supramolecular asse
 mblies as biomimetic alternatives for catalysis an
 d sensing.\n\nReferences\n\n1. A. J Sterling\, Ale
 xander B. Dürr\, R.C Smith\, E. Anderson\, F. Duar
 te. Rationalizing the diverse reactivity of [1.1.1
 ]propellane through σ–π-delocalization. Chem. Sci.
 \, 2020\, 11\, 4895.\n\n2. T. A. Young\, Joseph J.
  Silcock\, Alistair J. Sterling\, F. Duarte. autod
 E: Automated Calculation of Reaction Energy Profil
 es— Application to Organic and Organometallic Reac
 tions. Angew. Chem. Int. Ed. 2020\, 59\, 2.\n\n3. 
 T. A. Young\, V. Martí-Centelles\, J. Wang\, P. J
 . Lusby\, F. Duarte. Rationalizing the Activity of
  an “Artificial Diels-Alderase”: Establishing Effi
 cient and Accurate Protocols for Calculating Supra
 molecular Catalysis. J. Am. Chem. Soc. 2020\, 142\
 , 3\, 1300.\n\n4. T.A. Young\, R. Gheorghe\, F. Du
 arte. cgbind: A Python Module and Web App for Auto
 mated Metallocage Construction and Host-Guest Char
 acterization. J. Chem. Inf. Model. 2020\, 60\, 7\,
  354.
LOCATION:Zoom meeting ID: 920 8107 6877\; Passcode: 119678
CONTACT:Lingtao Kong
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