Stephan Irle Senior R&D Staff Member and Group Leader, Computational Chemistry and Nanomaterials Sciences Group Contact irles@ornl.gov | 865.574.7192 All Publications Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests... Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations... How does acetonitrile modulate single-walled carbon nanotube diameter during CVD growth?... A femtomolar-range suicide germination stimulant for the parasitic plant Striga hermonthica... Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries... Chiral‐selective etching effects on carbon nanotube growth at edge carbon atoms... Light-Emitting Covalent Organic Frameworks: Fluorescence Improving via Pinpoint Surgery and Selective Switch-On Sensing of An... When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains... Theoretical Prediction and Analysis of the UV/Visible Absorption and Emission Spectra of Chiral Carbon Nanorings... Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation... Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron pht... Implementation of replica-exchange umbrella sampling in GAMESS... Inducing regioselective chemical reactivity in graphene with alkali metal intercalation... Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume... Low-energy hydrogen uptake by small-cage C n and C n-1 B fullerenes... Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules... Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences... Indirect Intersystem Crossing (S 1 → T 3 /T 2 → T 1 ) Promoted by the Jahn–Teller Effect in Cycloparaphenylenes... Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the F... High-Temperature Transformation of Fe-Decorated Single-Wall Carbon Nanohorns to Nanooysters: A Combined Experimental and Theo... Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics... Pagination First page « First Previous page ‹‹ Page 1 Page 2 Current page 3 Key Links Curriculum Vitae Google Scholar ORCID LinkedIn Organizations Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing Methods for Physical Sciences Section Computational Chemistry and Nanomaterials Sciences Group