Institute of Theoretical Chemistry

Welcome at the Institute of Theoretical Chemistry

Lectures Institute SeminarFollow TheoChem

Interfacial Chemistry

Elektrochemical Energy Storage

Emmy Noether research group SPECSY

Chemical Information Systems

Business Chemistry

 

Master Thesis

Bachelor, Master and Doctoral Theses

If you would like

  • to do research on hot topics of theoretical interface and electro-chemistry,
  • to use modern methods of electronic structure theory such as Density Functional Theory (Nobel Prize for Chemistry Walter Kohn 1998) to address surfaces, interfaces, and electrochemical energy storage and conversion, 
  • to study the kinetics and dynamics of chemical and electrochemical reaction using first-principles simulations, 
  • to join a well-established research team with international contacts, 
  • to get to know lovely Ulm and its surroundings, 

then you should consider joining our research team. Please contact Axel Groß to inquire details about possible research projects. A first overview is given on our web pages, you might also want to have a look at our recent publications.

Contact

David Mahlberg and Axel Groβ, Vacancy assisted diffusion on single-atom surface alloys, ChemPhysChem 22, 29-39 (2021), DOI: 10.1002/cphc.202000838, Open Access
Sung Sakong, David Mahlberg, Tanglaw Roman, Mengru Li, Mohnish Pandey, and Axel Groβ, Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-based Electrodes: A DFT Study, J. Phys. Chem. C, 124, 27604-27613 (2020).
Sung Sakong, Ann-Kathrin Henß, Joost Wintterlin, and Axel Groß, Diffusion on a crowded surface: kMC simulations, J. Phys. Chem. C 124, 15216-15224 (2020).
Yanjiao Ma, et int., Holger Euchner, Axel Groß, et int., Stefano Passerini, and Dominic Bresser, Introducing highly redox-active atomic centers into insertion-type electrodes for Lithium-ion batteries, Adv. Energy Mater. 10, 2000783 (2020)
Daniel Stottmeister and Axel Groß, Strain Dependence of Metal Anode Surface Properties, ChemSusChem 13, 3147-3153 (2020), DOI: 10.1002/cssc.202000709
Sung Sakong and Axel Groß, Water structures on a Pt(111) electrode from ab initio molecular dynamics simulations for a variety of electrochemical conditions, Phys. Chem. Chem. Phys. 22, 10431-10437 (2020).
M. Anji Reddy, M. Helen, A. Groß, Maximilian Fichtner, Holger Euchner, Insight into Sodium Insertion and Storage Mechanism in Hard Carbon, ACS Energy Lett. 3, 2851-2857 (2018).
Markus Jäckle, Katharina Helmbrecht, Malte Smits, Daniel Stottmeister, and A. Groß, Self-Diffusion Barriers: Possible Descriptors for Dendrite Growth in Batteries?, Energy Environ. Sci. 11, 3400-3407 (2018).
Mohammad Javad Eslamibidgoli, Axel Groß, and Michael Eikerling, Surface configuration and wettability of nickel (oxy)hydroxides: a first principles investigation, PhysChemChemPhys 19, 22659-22669 (2017).
Axel Groß and Ludwig A. Kibler, Elementary reaction steps in Electrocatalysis: Theory meets experiment, Foreword of a Special Issue of Electrocatalysis, Electrocatal. 8, 499-500 (2017).
Julia M. Fischer, David Mahlberg, Tanglaw Roman, and Axel Groß, Water adsorption on bimetallic PtRu/Pt(111) surface alloys, Proc. R. Soc. A 472, 20160618 (2016).
Sung Sakong, Katrin Forster-Tonigold, and Axel Groß, The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles, J. Chem. Phys. 144, 194701 (2016).
S. Sakong, C. Mosch, A. Lozano, H.F. Busnengo, and A. Groß, Lowering reaction barriers in surface reactions through concerted reaction mechanisms, ChemPhysChem 13, 3467–3471 (2012).