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SUMMARY:Chemical reactivity in solution and under confinement – Applicat
 ions and computational developments - Professor Fernanda Duarte (Hertford 
 College\, University of Oxford)
DTSTART:20210304T140000Z
DTEND:20210304T150000Z
UID:TALK157588@talks.cam.ac.uk
CONTACT:Lingtao Kong
DESCRIPTION:Recent advances in both experimental and computational techniq
 ues pose an exciting yet challenging time for chemistry. Current computati
 onal methods enable chemists to interrogate chemical processes at the mole
 cular level and in complex environments. Despite these advances\, several 
 challenges remain in order to accurately and efficiently explore chemical 
 reactivity in the condensed-phase.\n\nIn this talk\, I will discuss our on
 going efforts to build systematic and widely accessible protocols to eluci
 date reaction mechanisms\,1 guide reaction optimisation\,2 and catalyst de
 sign.3-4 Two major themes include i) automation of reaction mechanism’s 
 prediction and ii) design of supramolecular assemblies as biomimetic alter
 natives for catalysis and sensing.\n\nReferences\n\n1. A. J Sterling\, Ale
 xander B. Dürr\, R.C Smith\, E. Anderson\, F. Duarte. Rationalizing the d
 iverse reactivity of [1.1.1]propellane through σ–π-delocalization. Che
 m. Sci.\, 2020\, 11\, 4895.\n\n2. T. A. Young\, Joseph J. Silcock\, Alista
 ir J. Sterling\, F. Duarte. autodE: Automated Calculation of Reaction Ener
 gy Profiles— Application to Organic and Organometallic Reactions. 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 “Art
 ificial Diels-Alderase”: Establishing Efficient and Accurate Protocols f
 or Calculating Supramolecular Catalysis. J. Am. Chem. Soc. 2020\, 142\, 3\
 , 1300.\n\n4. T.A. Young\, R. Gheorghe\, F. Duarte. cgbind: A Python Modul
 e and Web App for Automated Metallocage Construction and Host-Guest Charac
 terization. J. Chem. Inf. Model. 2020\, 60\, 7\, 354.
LOCATION:Zoom meeting ID: 920 8107 6877\; Passcode: 119678
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