TU BRAUNSCHWEIG

Spin Meeting BS 2017


 

Workshop on spin in quantum chemistry

14. - 15.02.2017

Rebenring 56 (BRICS), R046

 

 

Joint meeting of severeal theoretical chemistry groups working on the development and application of computational methods for transition metals in complex chemical environments.

Click here for further information on transition metals and spin. 

 

  

Program overview

Tuesday, 14.02.2017

Session 1:
AG Jacob
Name Title
10:30 - 11:10 Christoph Jacob Spin in density-functional theory
11:10 - 11:30 Julian Rudolph Spin in the selective catalytic reduction (SCR) reaction
11:30 - 11:50 Konstantinos Sakellaris Spin state energetics in a triatomic FeNO model system
11:50 - 12:00 Discussion
   
12:00 - 13:00 Lunch at Mensa 1 or 360Grad
   
13:30 - 15:00 Social Activity
  
Session 2:
AG Kaupp
Name Title
15:30 - 16:10 Martin Kaupp Spin in the Kaupp group
16:10 - 16:30 Shadan Ghassemi Tabrizi Connecting spin Hamiltonians from DFT calculations to experiment
16:30 - 16:50 Artur Wodynski Quasirelativistic non-collinear DFT description of organometallic exchange-coupled systems
16:50 - 17:00 Discussion
  
17:00 - 17:10 Break
   
Session 3:
AG Neugebauer
Name Title
17:10 - 17:30 Anja Massolle Subsystem-Density-Functional Theory with Multiple Open-Shell Fragments
17:30 - 17:50 Denis Artiukhin Spin Densities for Radical Cations of Photosynthetic Pigment Models
17:50 - 18:00 Discussion
   
18:00 - open end Poster Session Rebenring 56 (BRICS), R046 and Foyer
 

Wednesday, 15.02.2017

Session 4:
AG Herrmann
Name Title
9:00 - 9:20 Carmen Herrmann Spin-related topics in the Herrmann group
9:20 - 10:00 Torben Steenbock A Green’s-function approach for the prediction and understanding of exchange spin coupling
10:00 - 10:20 Philipp Bahlke Extracting information about the Kondo effect from DFT
10:20 - 10:30 Discussion
 
10:30 - 11:00 Coffee Break
 
11:00 - 12:00 Concluding Discussion
 
12:00 Lunch at Mensa 1 or 360Grad




  aktualisiert am 09.02.2017
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