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Theoretical and Computational Chemistry

Working Paper

Revisiting the chevrel phase: Impact of dispersion corrections on the properties of Mo6S8 for cathode applications

Katharina Helmbrecht, Holger Euchner, Axel Gross

Version 1 posted 01 December 2021

216

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1

Citations

Physical Chemistry

Working Paper

Metal–Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations

Fabiola Domínguez-Flores, Toni Kiljunen, Axel Groß, Sung Sakong, Marko M. Melander

Version 2 posted 03 July 2024

885

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Theoretical and Computational Chemistry

Working Paper

Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First Principles

Sung Sakong, Axel Groß, R. Jürgen Behm

Version 1 posted 23 April 2024

174

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Materials Chemistry

Working Paper

Nanoconfinement geometry of pillared V2O5 determines electrochemical ion intercalation mechanism, storage sites and diffusion pathways

Jameela Karol, Charles O. Ogolla, Mohsen Sotoudeh, Manuel Dillenz, Maciej Tobis, Ellen Vollmer, Yoga Trianzar Malik, Maider Zarrabeitia, Axel Groß, Benjamin Butz, Simon Fleischmann

Version 2 posted 20 May 2025

563

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Theoretical and Computational Chemistry

Working Paper

Sodium Triflate Water-in-Salt Electrolyte in Advanced Battery Applications: A First-principles Based Molecular Dynamics Study

Majid Rezaei, Sung Sakong, Axel Groß

Version 1 posted 25 January 2024

352

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Theoretical and Computational Chemistry

Working Paper

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

David Mahlberg, Sung Sakong, Axel Gross

Version 1 posted 01 November 2021

332

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Theoretical and Computational Chemistry

Working Paper

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Majid Rezaei, Sung Sakong, Axel Gross

Version 1 posted 06 February 2023

572

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Energy

Working Paper

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

Johannes Döhn, Axel Gross

Version 1 posted 21 September 2023

220

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1

Citations

Materials Chemistry

Working Paper

Synthesis, Structural Analysis, and Degradation Behaviour of Potassium Tin Chloride as Chloride-Ion Batteries Conversion Electrode Material

Soutam Panja, Yidong Miao, Johannes Döhn, Jaehoon Choi, Simon Fleischmann, Shivaraju Guddehalli Chandrappa, Thomas Diemant, Axel Groß, Guruprakash Karkera, Maximilian Fichtner

Version 1 posted 12 August 2024

218

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Physical Chemistry

Working Paper

Stability, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces

Luis Mancera, Axel Groß, R. Jürgen Behm

Version 1 posted 23 April 2024

136

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Refine Search

43 results in Axel Groß in Authors: Axel Groß

Revisiting the chevrel phase: Impact of dispersion corrections on the properties of Mo6S8 for cathode applications

Metal–Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations

Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First Principles

Nanoconfinement geometry of pillared V2O5 determines electrochemical ion intercalation mechanism, storage sites and diffusion pathways

Sodium Triflate Water-in-Salt Electrolyte in Advanced Battery Applications: A First-principles Based Molecular Dynamics Study

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

Synthesis, Structural Analysis, and Degradation Behaviour of Potassium Tin Chloride as Chloride-Ion Batteries Conversion Electrode Material

Stability, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces

43 results in Authors: Axel Groß