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SUMMARY:IMX Seminar Series - Accurate Quantum Chemical Methods for Transit
 ion-Metal and Actinide Compounds
DTSTART:20210426T131500
DTEND:20210426T141500
DTSTAMP:20260403T211756Z
UID:e544e0c126ce02d77e2ab2d005df4ed8ae6a2c6dac5a8ed3a54a6408
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Laura Gagliardi\, University of Chicago\, USA\nI will gi
 ve an overview of the challenges that modern electronic structure theory f
 aces in describing strongly correlated chemical systems from molecules to 
 materials. Our latest progress in combining density matrix renormalization
  group with pair-density functional theory as a new way to calculate corre
 lation energy [1] will be discussed\, together with the recent development
  of density matrix embedding methods based on multireference solvers for m
 olecules [2] and materials. Applications to compounds containing transitio
 n metals [3] and actinides will be presented [4].\n\n\n[1] P. Sharma\, D. 
 G. Truhlar\, and L. Gagliardi\, Magnetic Coupling in a Tris-hydroxo-Bridge
 d Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjuncti
 on with Through-Space Coupling\, J. Am. Chem. Soc.\, 142\, 2020\, pp 16644
 -16650\n\n[2] M. R. Hermes\, R. Pandharkar\, and L. Gagliardi\, The Variat
 ional Localized Active Space Self-Consistent Field Method\, J. Chem. Theor
 y Comput.\, 16\, 2020\, 4923-4937\n \n[3] J. G. Vitillo\, A. Bhan\, C. J.
  Cramer\, C. C. Lu and L. Gagliardi\, Quantum Chemical Characterization of
  Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for O
 xidation of Methane to Methanol and Ethane to Ethanol\, ACS Catal.\, 2019\
 , 9\, 2870–2879\n\n[4] A. M. Hastings\, D. Ray\, W. Jeong\, L. Gagliardi
 \, O. K. Farha\, and A. E. Hixon Advancement of Actinide Metal–Organic F
 ramework Chemistry via Synthesis of Pu-UiO-66 J. Am. Chem. Soc. 2020\, 142
 \, 9363–9371\n\n\n\n 
LOCATION:https://epfl.zoom.us/j/95940364570
STATUS:CONFIRMED
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