Institute of Theoretical Chemistry - Universität Ulm

Lectures Institute Seminar Follow TheoChem

Interfacial Chemistry

Elektrochemical Energy Storage

Business Chemistry

Chemical Information Systems

Majid Rezaei, Sung Sakong, and Axel Groß, Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations, J. Chem. Theory Comput. 19, 5712–5730 (2023), DOI: 10.1021/acs.jctc.3c00171

Katrin Forster-Tonigold, Florian Buchner, Joachim Bansmann, R. Jürgen Behm, Axel Groß, A combined XPS and computational study of the chemical reduction of BMP-TFSI by lithium, Batteries Supercaps, accepted for publication, DOI: 10.1002/batt.202200307

Axel Groß, Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view, J. Phys. Chem. C 126, 11439–11446 (2022) Perspective, Open Access, DOI: 10.1021/acs.jpcc.2c02734

Axel Groß and Sung Sakong, Ab initio simulations of water/metal interfaces, Chem. Rev. 122 , 10746–10776 (2022), DOI: 10.1021/acs.chemrev.1c00679 .

Manuel Dillenz, Mohsen Sotoudeh, Clarissa Glaser, Jürgen Janek, Axel Groß, Holger Euchner, Unravelling charge carrier mobility in d0-metal-based spinels, Batteries & Supercaps 5, e202200164 (2022), DOI: 10.1002/batt.202200164

Florian Buchner, Katrin Forster-Tonigold, Tim Bolter, Alexander Rampf, Jens Klein, Axel Groß, R. Jürgen Behm, Interaction of Mg with the Ionic Liquid BMP-TFSI – An Experimental and Computational Model Study of the Electrode – Electrolyte Interface in Post-Lithium Batteries, J. Vac. Sci. Technol. A 40, 023204 (2022), DOI: 10.1116/6.0001658

Mohsen Sotoudeh and Axel Groß, Descriptor and scaling relations for ion mobility in crystalline solids, JACS Au 2, 463–471 (2022), DOI: 10.1021/jacsau.1c00505, Open Access

Mohsen Sotoudeh, Manuel Dillenz, and Axel Groß, Mechanism of magnesium transport in spinel chalcogenides, Adv. Energy Sustainability Res. 2, 2100113 (2021).

Yanjiao Ma, Yuan Ma, Holger Euchner, Xu Liu, Huang Zhang, Bingsheng Qin, Dorin Geiger, Johannes Biskupek, Anna Carlsson, Ute Kaiser, Axel Groß, Stefano Passerini, and Dominic Bresser, An alternative charge storage mechanism for high-performance sodium-ion and potassium-ion anodes, ACS Energy Lett. 6, 915-924 (2021), DOI: 10.1021/acsenergylett.0c02365

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).

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.

There is an open Post Doc / Group leader position in the Research Group Elementary Processes at the Helmholtz-Institut Ulm.

Contact

Prof. Dr. Axel Groß

Institutsdirektor

Institut für Theoretische Chemie

Universität Ulm
Institut für Theoretische Chemie
Mez-Starck-Haus
Oberberghof 7

89081 Ulm

Deutschland

axel.gross(at)uni-ulm.de

axel.gross

BMS/3007

+49(0)731/50-22810

Anreise / Directions