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Bonding Analysis Workshop 2015 (18.05.-22.05.)

An international joint workshop together with students and faculty of the chemistry department from the University of North Texas (Denton, USA) will take place between the 18.05.-22.05. at the chemistry department of the Philipps-Universität Marburg. It is organized by the three theoretical chemistry workgroups (AG Frenking, AG Tonner, AG Berger) of Marburg.

The workshop is free of charge and open for anyone after registration.

The main theme of this event will be different perspectives on bonding analysis of molecular and solid state systems with methods from the field of Computational Chemistry.

During the mornings there will be lectures at a introductory level, suited for near-graduated or PhD students and Post-docs with a basic knowledge of quantum mechanics. They will be given by:

Additionally, hands-on sessions will take place in the afternoons, during which bonding analysis methods can be tried out in practice with the quantum chemical program packages ADF and VASP. You do not need to have experiences with these program packages, as the sessions are very introductory. You will learn everything you need to know during the tutorials.

Preliminary Programme

Time Table

Time Mo (18.05.) Tu (19.05.) We (20.05.) Th (21.05.) Fr (22.05.)
09:00-10:15  Lecture (Frenking)
 Lecture (Mitoraj)
 Presentations (Marburg)
Lecture (Tonner)
Lecture (Wilson)
10:30-11:45  Lecture (Berger) Lecture (Fernandez)
 Presentations (Denton) Lecture (Slaughter)
Presentations (Denton)
12:00-12:45  Lunch   Lunch   Lunch  Lunch
13:00-14:15 Hands-on EDA
Hands-on EDA-NOCV
 Hands-on VASP
 Presentations (Marburg)
Coffee Break
Coffee Break Excursion Coffee Break Coffee Break
14:40-17:15  Hands-on EDA  Hands-on EDA-NOCV
 Hands-on periodic EDA  Discussions & Feedback

 Lectures (Seminar room in chemistry department)

  • Frenking: "The Lewis Model and its Limitations" (Download Lecture)
  • Berger: "Bonding in compounds containing heavy elements"
  • Mitoraj: "A Chemical Bond From the Natural Orbitals for Chemical Valence (NOCV) Perspective"
  • Fernandez: "Direct Estimation of Conjugation, Hyperconjugation and Aromaticity by means of the EDA method"
  • Tonner: "Bonding analysis methods for surfaces and solids - basics and research applications"
  • Slaughter: "Synergy of Experiment and Computation in Ligand Design for Catalysis: The Example of Carbene Ligands"
  • Wilson: "Ab Initio Composite Methods"*

(*: Not the final title of the talk)

Hands-on Sessions (PC Saal E-Klausuren in Mehrzweckgebäude)

  • Hands-on EDA: Introduction into the bonding analysis with the EDA method for molecular systems (by P. Jerabek)
  • Hands-on EDA-NOCV: Usage of the NOCV extension for a deeper analysis of the bonding situation in molecular systems (by M. Mitoraj)
  • Hands-on VASP: Bonding analysis in solid state systems with VASP (by P. Rosenow)
  • Hands-on periodic EDA: Introduction into the newly developed EDA bonding analysis for periodic systems (by M. Raupach)


  • Seminar room in chemistry department: 02/5730 (see location on map)
  • PC Saal E-Klausuren in Mehrzweckgebäude: 03D25 (see location on map)

Further Information


If you're interested in participating in the workshop, you can register by simply sending an e-mail to Paul Jerabek (GPG key) who is responsible for the local organization. Please provide your name, your university, and information about which lectures and hands-on sessions you plan to attend to.

You can join the event for free, but we can't reimburse any expenses for travelling or meals.

The hands-on sessions will take place in a large PC pool room, so you don't need to bring your own laptop.


We would like to thank the Deutsche Forschungsgemeinschaft (DFG) for financial support regarding the travel and accommodation costs for some of the participants from the USA. Additionally, we thank SCM for providing educational licenses for the hands-on sessions and the Ursula-Kuhlmann-Fonds (of the Marburger Universitätsbund e.V.) for financial support. The University of North Texas would also like to thank the U.S. National Science Foundation (Award # CHE-1360610) and the University of North Texas I-GRO (Incentives for Global Research Opportunities) program for financial support.

Zuletzt aktualisiert: 26.05.2015 · Reuti

Fb. 15 - Chemie

AG Frenking, Hans-Meerwein-Straße 4, 35032 Marburg
Tel. +49 6421/28-25563, Fax +49 6421/28-25566, E-Mail: frenking__at__chemie.uni-marburg.de

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