Publications per year
Publications per year
Overview
Education/Academic qualification
Chem-Chemistry, Doctorate Degree
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Dive into the research topics where Stephan Irle is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
- 1 Similar Profiles
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Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics
Walker, T., Yuan, K., Adapa, S., Stack, A. G. & Irle, S., Jan 21 2026, In: Physical Chemistry Chemical Physics. 28, 3, p. 2141-2151 11 p.Research output: Contribution to journal › Article › peer-review
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Acidities of MgO surface sites: implications for the formation mechanism of Mg(OH)2
Adapa, S., Yuan, K., Evans, B. R., Weber, J., Irle, S., Anovitz, L. M. & Stack, A. G., Aug 20 2025, In: Journal of Materials Chemistry A. 13, 33, p. 27367-27376 10 p.Research output: Contribution to journal › Article › peer-review
Open Access5 Scopus citations -
Density functional theory-based surrogate kinetic models for heterogeneous reactions of hydrocarbon intermediates on silicon carbide
Bhowmik, A., Irle, S. & Barisik, M., Dec 14 2025, In: Nanoscale. 17, 46, p. 26711-26724 14 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs
Walker, T., Vuong, V. Q., Irle, S. & Ma, J., Feb 15 2025, In: Journal of Computational Chemistry. 46, 5, e70064.Research output: Contribution to journal › Article › peer-review
Open Access1 Scopus citations -
Inverse mapping of properties to composition through generative modeling for designing molten salts
Barra, J., Chahal, R., Banerjee, S., Lupo Pasini, M., Irle, S. & Lam, S., Dec 2025, In: npj Computational Materials. 11, 1, 190.Research output: Contribution to journal › Article › peer-review
Open Access2 Scopus citations
Datasets
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AISD HOMO-LUMO
Blanchard, A. E. (Creator), Gounley, J. (Creator), Bhowmik, D. (Creator), Yoo, P. (Creator) & Irle, S. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), May 25 2022
DOI: 10.13139/ORNLNCCS/1869409
Dataset
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GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules
Lupo Pasini, M. (Creator), Yoo, P. (Creator), Mehta, K. (Creator) & Irle, S. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Nov 22 2022
Dataset
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ORNL_AISD_NiNb
Jung, G. (Creator), Lupo Pasini, M. (Creator) & Irle, S. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Oct 11 2022
Dataset
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ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules
Lupo Pasini, M. (Creator), Mehta, K. (Creator), Yoo, P. (Creator) & Irle, S. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Jan 12 2023
Dataset