4-7 Sep 2023 Paris (France)

Training Program

The school will take place on the Jussieu campus of the Faculty of Science and Engineering of Sorbonne University, 4 place Jussieu 75005 Paris (métro stop Jussieu line 7 or line 10) from Monday 4 September 2023 2 pm to Thursday 7 September 5 pm

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The training program will be divided into several sessions. The first day will be devoted to the theoretical aspects of methods of analysis of interactions based on electron density. The next days (from tuesday to thursday morning) will be planned as "hands-on" computer sessions.

Monday 4 september

The first day of the school will take place in the tower number 32, room 101, corridor 32-42, 1st floor. After entering the campus look for tower number 32, then take the elevator, or the stairs to reach the first floor and the corridor 32-42.

 Salle_102.jpg

13h45  Welcome at MoDerm 2023

14h00  Introduction 

Chairman: Paul Fleurat-Lessard

14h10 Julien Pilmé : Introduction to Quantum Chemical Topology

14h40 Laurent Joubert/Vincent Tognetti : QTAIM – IQA and REG approaches

15h20  Julien Pilmé : ELF - MESP and NCI approaches

16h00  Coffee break

16h30-17h30  Fréderic Guégan – Christophe Morell – Vanessa Labet : Conceptual DFT

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From Tuesday 5 september to Thursday 7 september

The hands-on computer sessions will take place in two rooms (ROOMS JACQUES LEVISALLES AND FICINI) located Tower number 42, basement level, corridor 42-43. After entering the campus look for tower number 42, then take the stairs to reach the basement level.

tour42.jpg

From tuesday to thursday morning, the sessions will be planned as "hands-on" computer sessions. The last session (thursday afternoon) aims to encourage participants to discuss their own research themes in order to foster new collaborations and interdisciplinary discussions.

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 Coffee Breaks :

  • Morning: : 11h
  • Afternoon : 15h30

Prerequisite and softwares

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Prior knowledge of quantum chemistry and its concrete application through the use of standard software (Gaussian for example) is strongly recommended. Nevertheless, a reminder of the theoretical foundations and the use of Linux will be sent to participants in electronic form prior to the training.

Three software will mainly be used for training:

- Gaussian, https://gaussian.com/

It is the most widely used commercial research software in quantum chemistry which offers a range of varied methods.

- ADF: https://www.scm.com/doc/ADF/.

Generalist quantum chemistry software that allows direct analyzes of molecular interactions, in particular those using the QTAIM/IQA approach and the descriptors of the conceptual DFT.

- TopChem2: https://www.lct.jussieu.fr/pagesperso/pilme/topchempage.html

It is a software for analyzing interactions using topological approaches and conceptual DFT. It is developed at the Laboratory of Theoretical Chemistry at Sorbonne University. It is free and the license allows free use for teaching or research activities.

 

 

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