BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Atom Tunnelling as a General Phenomenon in Chemistry: from the Int
 erstellar Medium to Enzymes - Johannes Kaestner (Institute for Theoretical
  Chemistry\, University of Stuttgart)
DTSTART:20160115T120000Z
DTEND:20160115T124000Z
UID:TALK62921@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:Quantum mechanical tunnelling of atoms is emerging as an ubiqu
 itous phenomenon in chemistry. Every chemical reaction that includes a hyd
 rogen transfer can be expected to be influenced by tunnelling at room temp
 erature. While simulations can monitor tunnelling directly\, experimental 
 approaches can only detect the consequences. We use instanton theory\, bas
 ed on statistical Feynman path integrals\, to find the most probable tunne
 lling path and the reaction rate. This is used to investigate the formatio
 n of H2 on the surface of carbonaceous dust grains in space [1] as well as
  the deuteration of interstellar methanol [2]. Large kinetic isotope effec
 ts in this and other reactions can be explained by the tunnelling contribu
 tion.\n\nTunnelling paths are also calculated for the decay of substituted
  singlet carbenes [3] for which the different lengths of the tunnelling pa
 ths distinguish the probability of two reaction channels [4]. Finally\, we
  applied the method to estimate the amount of tunnelling in an enzymatic s
 ystem in a QM/MM description\, glutamate mutase [5].\n\n# T.P.M. Goumans\,
  J. Kästner\, Angew. Chem. Int. Ed. 49 (2010) 7350\n# T.P.M. Goumans\, J.
  Kästner\, J. Phys. Chem. A 115 (2011) 10767\n# J. Kästner\, Chem. Eur. 
 J. 19 (2013) 8207\n# P.R. Schreiner\, H.P. Reisenauer\, D. Ley\, D. Gerbig
 \, C.H. Wu\, W.D. Allen\, Science 332 (2011)\, 1300\n# J.B. Rommel\, J. K
 ästner\, J. Am. Chem. Soc. 133 (2011)\, 10195\n
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
END:VEVENT
END:VCALENDAR