Theory Group Seminar

Tuesday, October 15, 2024, 14:00 (BMS/4001)

Miftahussurur Putra, Ulm University, Theoretical Investigation of Photocatalytic Process on Metal-Organic Material.

published at: 15. October 2024

Tuesday, September 17, 2024, 9:30 (Zoom)

Jun Huang and Mengke Zhang, FZ Jülich, Density potential functional theory lecture and COMSOL tutorial.

published at: 17. September 2024

Thursday, July 18, 2024, 13:00 (BMS4001)

Axel Groß, Ulm University, Electrochemical energy conversion and storage from an atomistic theoretical point of view.

published at: 17. July 2024

Friday, July 12, 2024, 10:00 (BMS/4001)

Fabiola Dominguez-Flores, Ulm University, Atomistic electrochemical modelling: Canonical DFT vs. GCDFT and continuum models.

published at: 12. July 2024

Thursday, July 4, 2024, 13:00 (BMS/4001)

Manuel Smeu, Binghamton University, Computational Modeling of Next-Generation Batteries.

published at: 27. June 2024

Thursday, June 27, 2024, 13:00 (BMS/4001)

Kanchan Sarkar, Ulm University, Optimization and Regression -- Realizing Potential for Materials Science Computing.

published at: 27. June 2024

Thursday, May 2, 2024, 13:00 (BMS/4001)

Uday Kumar Gejera, FAIRmat and Ulm University, The Versatility of Machine Learning Techniques in Materials Science: A Multiscale Study.

published at: 02. May 2024

Zoom Link Recorded Lectures Archive

Conferences that are organized or co-organized by the Institute of Theoretical Chemistry

International Symposium Trends in Nanoscience 2007, 24.-28.2.2007, Bad Irsee.
Symposium "The solid-liquid interface: a challenge for theoreticians" at the DPG Spring Meeting, 26 - 30 March, 2007, in Regensburg.
Worskhop "Elementary reactive processes at surfaces 2007" , 30.08.-01.09.2007, Donostia/San Sebastian, Spain.
International Symposium Trends in Nanoscience 2009, 28.2-04.3.2009, Bad Irsee.
Worskhop "Elementary reactive processes at surfaces 2010" , 30.11.-03.12.2010, Bordeaux, France.
<link nawi nawi-theochemfg veranstaltungen oktober-2012 workshop-home.html internal-link>Worskhop "Elementary reaction steps in electrocatalysis: Theory meets experiment" , 28.-31.10.2012, Reisensburg near Günzburg, Germany.
Worskhop "Elementary reactive processes at surfaces 2010" , 03.12.-07.12.2012, Leiden, Netherlands.
Workshop "Catalysis from First Principles (Cat1P): Heterogeneous Catalysis meets Electrocatalysis", 25.-28.05.2014, Reisensburg bei Günzburg.

Research activities

Hydrogen Dissociation on metal surfaces

Adsorption of oxygen on Pt(111) (in German)

Theoretical treatment of reactions at surfaces with electronic transitions

Geometrical and electronic structure of adsorbed metal clusters (in German)

Collaborations

Collaborations with the following groups exist:

Matthias Scheffler: Theory Department, Fritz-Haber-Institute, Berlin
Jürgen Hafner: Materials Physics Institute, University of Vienna
Dimitrios Papaconstantopoulos: Center for Computational Materials Science, Naval Research Lab, Washington, D.C., USA
Helmut Zacharias: Physikalisches Institut, Westfälische Wilhelms-Universität Münster

Participation in cooperative projects

Cluster of Excellence EXC 2154 POLiS

DFG Interregio Collaborative Research Centre TRR 234 CataLight

DFG Research Unit FOR 1376 "Elementary reaction steps in electrocatalysis: Theory meets experiment" (beendet 2016)

DFG Collaborative Research Centre 569 "Hierarchic Structure Formation and Function of Organic-Inorganic Nano Systems" (finished 2010)

Kompetenznetz "Funktionelle Nanostrukturen" der Baden-Württemberg Stiftung

DFG Priority Program "Dynamik von Elektronentransferprozessen an Grenzflächen" (finished 2006)

DFG Priority Program "Grundlagen der elektrochemischen Nanotechnologie" (finished 2003)

DFG Priority Program "Brückenschläge zwischen realen und idealen Systemen in der Heterogenen Katalyse" (finished 2004)

Sonderforschungsbereich 338 "Adsorption auf Festkörperoberflächen" (finished 2001)