Home / Education / ThUL school 2006

ThUL school 2006

Date

May 15-22, 2006

Location

University of Science and
Technologies

Lille

Organized by:

Actinet

Organising members

FZK

CEA

School on Computational Actinide Chemistry within the Theoretical User Lab of ACTINET

One of the objectives of the Theoretical User Lab (ThUL) within ACTINET is to promote the interaction between theory and experiment.

As such, the ThUL offers, in cooperation with USTL (Lille - France) and UCL (London - UK), a school to a limited number of experimentalists and theoreticians working in actinide chemistry.

It will focus on gas phase and solution molecular chemistry, to help experimentalists and theoreticians to better understand each other and to stimulate interactions between young scientists.

The school will provide a basic introduction to computational methods in general, and to specific approximations relevant for actinide chemistry, such as: scalar relativistic, spin-orbit, correlation, and solvent effects. The basics of various experimental methods (EXAFS, NMR, thermodynamics and fluorescence spectroscopy) will also be covered.

The school will:

  1. be prepared by online material to be studied by the participants to have a sufficient background for analyzing the experimental questions and how they can be translated into a meaningful model for calculations;
  2. consist of lectures discussing various theoretical methods and experimental techniques, extended by practical sessions on computers and discussions of case studies, which help the participants to get a feeling for modelling approaches;
  3. start joint experimental / theoretical collaborations, which will be continued by e-mail or visits afterwards.

The ThUL school will be a first try for anticipated subsequent schools to be carried out in the future.

Introductory material for participants

Szabó Z., Toraishi T., Vallet V., Grenthe I..- Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms- In: Coord. Chem. Rev., 250(2006), p. 784–815
doi: 10.1016/j.ccr.2005.10.005

Download

Vallet V., Szabó Z., Grenthe I..- Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(VI) complexes in solution- In: Dalton Trans., 2004, p. 3799–3807
doi: 10.1039/b410005k

Download

Vallet V., Macak P.,Wahlgren U., Grenthe I..- Actinide chemistry in solution, quantum chemical methods and models- In: Theor. Chem. Acc., 115 (2006), p. 145–160
doi: 10.1007/s00214-005-0051-7

Download

Selection of articles relevant to the ACTINET ThUL School 2006

Download

Additional information

ThUL School homepage

Schedule

Begin End Description
00:00 00:00 For detailed information on the ThUL School programme, navigate to the ThUL School homepage (see above)

Presentations

download ThUL School 2006 01 - Schimmelpfennig 8 MB
download ThUL School 2006 02 - Grenthe 1 MB
download ThUL School 2006 03 - Visscher 5 MB
download ThUL School 2006 04 - Desreux 6 MB
download ThUL School 2006 05 - Cossi (Part I) 5 MB
download ThUL School 2006 06 - Cossi (Part II) 3 MB
download ThUL School 2006 07 - Malmqvist (Molcas...) 100 kB
download ThUL School 2006 08 - Dennig 6 MB
download ThUL School 2006 09 - Malmqvist (Excited...) 386 kB
download ThUL School 2006 10 - Denecke 8 MB