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Stephan Irle

oak ridge national laboratory

68H-index
434Paper Count
1.9WCitation Count
Published Papers 189
Publication Date
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Pressure-driven density match nucleates metastable r8 phases from amorphous Si and Ge
err2025-08-18
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PREAI
errBianca Haberl; Malcolm Guthrie; Gang Seob Jung; Leonardus B. Bayu Aji; Jamie J. Molaison; Guoyin Shen; Stephan Irle; Jodie E. Bradby
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Acidities of MgO surface sites: implications for the formation mechanism of Mg(OH)2
err2025-07-22
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errOAAI
errSai Adapa; Ke Yuan; Barbara R. Evans; Juliane Weber; Stephan Irle; Lawrence M. Anovitz; Andrew G. Stack
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Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)-Water Interface
err2024-10-01
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PREAI
errYang, Peng; Yuan, Ke; Khanal, Rabi; Irle, Stephan; Anovitz, Lawrence M.; Fenter, Paul; Stack, Andrew G.; Lee, Sang Soo
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Deep learning workflow for the inverse design of molecules with specific optoelectronic properties
err2023-11-16
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errOAAI
errYoo, Pilsun; Bhowmik, Debsindhu; Mehta, Kshitij; Zhang, Pei; Liu, Frank; Pasini, Massimiliano Lupo; Irle, Stephan
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Gene Expression Programming for Quantum Computing
err2023-10-18
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errOAAI
errAlvarez, Gonzalo; Bennink, Ryan; Irle, Stephan; Jakowski, Jacek
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Quantum biological insights into CRISPR-Cas9 sgRNA efficiency from explainable-AI driven feature engineering
err2023-09-20
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errOAAI
errNoshay, Jaclyn M.; Walker, Tyler; Alexander, William G.; Klingeman, Dawn M.; Romero, Jonathon; Walker, Angelica M.; Prates, Erica; Eckert, Carrie; Irle, Stephan; Kainer, David; Jacobson, Daniel A.
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Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support
err2023-08-30
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errOAAI
errVuong, Van-Quan; Lee, Ka Hung; Savara, Aditya A.; Fung, Victor; Irle, Stephan
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Accelerating the density-functional tight-binding method using graphical processing units
err2023-02-24
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errOAAI
errVuong, Van-Quan; Cevallos, Caterina; Hourahine, Ben; Aradi, Balint; Jakowski, Jacek; Irle, Stephan; Camacho, Cristopher
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Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes
err2022-10-21
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errOAAI
errGaneshan, Karthik; Khanal, Rabi; Muraleedharan, Murali Gopal; Hellstrom, Matti; Kent, Paul R. C.; Irle, Stephan; van Duin, Adri C. T.
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Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro
err2022-09-08
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errOAAI
errHameedi, Mikhail Ali; Prates, Erica T.; Garvin, Michael R.; Mathews, Irimpan; Amos, B. Kirtley; Demerdash, Omar; Bechthold, Mark; Iyer, Mamta; Rahighi, Simin; Kneller, Daniel W.; Kovalevsky, Andrey; Irle, Stephan; Van-Quan Vuong; Mitchell, Julie C.; Labbe, Audrey; Galanie, Stephanie; Wakatsuki, Soichi; Jacobson, Daniel
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020)
err2022-07-18
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errOAAI
errHourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Jakowski, J.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stohr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -Z.; Frauenheim, T.
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Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology
err2022-01-03
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errOAAI
errGomez-Flores, Claudia L.; Maag, Denis; Kansari, Mayukh; Van-Quan Vuong; Irle, Stephan; Graeter, Frauke; Kubar, Tomas; Elstner, Marcus
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