Stephan Irle

45PUBLICATIONS
157CO-AUTHORS
Colloid and surface chemistryCatalysis and mechanisms of reactionsComputational chemistryStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterNanomaterials
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (45)

|Jan 05, 2026
Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics.

Tyler Walker, Ke Yuan, Sai Adapa

|Nov 04, 2025
Density functional theory-based surrogate kinetic models for heterogeneous reactions of hydrocarbon intermediates on silicon carbide.

Atal Bhowmik, Stephan Irle, Murat Barisik

|Jun 06, 2025
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.

B Hourahine, M Berdakin, J A Bich

|Oct 27, 2023
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.

Van-Quan Vuong, Bálint Aradi, Anders M N Niklasson

|Aug 30, 2023
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support.

Van-Quan Vuong, Ka Hung Lee, Aditya A Savara

|Aug 21, 2023
Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules.

Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo

Pageof 8

Frequent Collaborators

10 joint publications

Van-Quan Vuong

6 joint publications

Yuh Hijikata

5 joint publications

Bálint Aradi

4 joint publications

Thomas A Niehaus