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Stephan Irle

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

Publications (45)

Sort by Publication Date:
|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

3 joint publications

Cristopher Camacho

3 joint publications

Donglin Jiang

3 joint publications

Anders M N Niklasson

3 joint publications

Ka Hung Lee

3 joint publications

Tim Kowalczyk

3 joint publications

Ben Hourahine

Frequent Collaborators

10 joint publications

Van-Quan Vuong

6 joint publications

Yuh Hijikata

5 joint publications

Bálint Aradi

4 joint publications

Thomas A Niehaus

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