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SUMMARY:Modelling Solution Chemistry - Prof. Maren Podewitz\, Institute of
  Materials Chemistry\, TU Wien\, Austria.
DTSTART:20231106T140000Z
DTEND:20231106T143000Z
UID:TALK207961@talks.cam.ac.uk
CONTACT:Dr Philipp Pracht
DESCRIPTION:Many chemical reactions occur in solution. However\, in comput
 ational modeling\, the condensed phase is often described only approximate
 ly\, e.g. by implicit solvation models. However\, the explicit interaction
  of the reactant with the environment of the condensed phase can affect it
 s structure and reactivity. The assessable conformations in the explicit s
 olvent may differ from those in the gas phase\, and solute-solvent interac
 tions often modulate activity. To develop more realistic chemical models\,
  such effects must be incorporated.\nOf particular interest are transition
  metal complexes\, whose chemical properties can be fine-tuned by adjustin
 g the ligand sphere\, and which can therefore be used as efficient catalys
 ts for C-C or C-X bond formation.\n\nI will present our recent efforts to 
 generate conformers of transition metal-containing compounds in solution [
 1] and talk about our progress in incorporating explicit solute-solvent in
 teractions into a quantum chemical microsolvation model.[2\,3]\n\n\n\n# Ra
 du A. Talmazan and Maren Podewitz\, "PyConSolv A Python Package for Confor
 mer Generation of (Metal-Containing) Systems in Explicit Solvent"\, J. Che
 m. Inf. Model.\, (2023)\, 5400–5407.\n# Miguel Steiner\, Tanja Holzknech
 t\, Michael Schauperl\, Maren Podewitz\, "Quantum Chemical Microsolvation 
 by Automated Solvent Placement"\, Molecules\, 26 (2021)\, 1793.\n# Lukas M
 agenheim\, Radu A. Talmazan\, Maren Podewitz\, "Quantum Chemical Microsolv
 ation in Arbitrary Solvents" manuscript in preparation\, (2023)
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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