Publications per year
Publications per year
Overview
Education/Academic qualification
Chem-Chemistry, Doctorate Degree
Fingerprint
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.
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Researcher collaborations from the last five years
Based on publications and projects (not datasets). Dive into details by clicking on the dots or
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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 Access -
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms
Bhowmik, D., Zhang, P., Fox, Z., Irle, S. & Gounley, J., Apr 12 2024, In: Patterns. 5, 4, 100947.Research output: Contribution to journal › Article › peer-review
Open Access1 Scopus citations -
Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation
Muraleedharan, M. G., Khanal, R., Irle, S. & Kent, P. R. C., Jan 1 2024, Transition Metal Carbides and Nitrides (MXenes) Handbook: Synthesis, Processing, Properties and Applications. wiley, p. 385-428 44 p.Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review
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Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics
Yoo, P., Jung, G. S., Ryder, M. R., Vautard, F., Cakmak, E., Wi, S., Weisenberger, M. C., Lara-Curzio, E., Mathews, J. P. & Irle, S., Mar 25 2024, In: Carbon. 222, 118939.Research output: Contribution to journal › Article › peer-review
9 Scopus citations -
Molecular origin of viscoelasticity and influence of methylation in mesophase pitch
Jung, G. S., Yoo, P., Ryder, M. R., Vautard, F., Annamraju, A., Irle, S., Gallego, N. C. & Lara-Curzio, E., Nov 2024, In: Carbon. 230, 119599.Research output: Contribution to journal › Article › peer-review
2 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), Constellation by Oak Ridge Leadership Computing Facility (OLCF), May 25 2022
DOI: 10.13139/ORNLNCCS/1869409
Dataset
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ORNL_AISD_NiNb
Jung, G. (Creator), Lupo Pasini, M. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Oct 11 2022
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), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 22 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), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jan 12 2023
Dataset