Stephan Irle Senior R&D Staff Member and Group Leader, Computational Chemistry and Nanomaterials Sciences Group Contact 865.574.7192 | IRLES@ORNL.GOV All Publications Phenyleneethynylene trimer-based rigid-flexible [2+2] macrocycles for nucleic acid labelling in live cells The helix‐inversion mechanism in double‐stranded helical oligomers bridged by rotary cyclic boronate esters... The Fragment Molecular Orbital Method Based on Long-range Corrected Density-functional Tight-binding The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding... Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests How does acetonitrile modulate single-walled carbon nanotube diameter during CVD growth? Chiral‐selective etching effects on carbon nanotube growth at edge carbon atoms 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 and Energies of Glucose Epimers in Vacuo and Solution Light-Emitting Covalent Organic Frameworks: Fluorescence Improving via Pinpoint Surgery and Selective Switch-On Sensing of Anions 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 Implementation of replica-exchange umbrella sampling in GAMESS Inducing regioselective chemical reactivity in graphene with alkali metal intercalation 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 phthalocyanine from iron and phthalonitrile Low-energy hydrogen uptake by small-cage C n and C n-1 B fullerenes Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume 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 FMO-DFTB/LCMO Approach High-Temperature Transformation of Fe-Decorated Single-Wall Carbon Nanohorns to Nanooysters: A Combined Experimental and Theo... Pagination First page « First Previous page ‹Ĺ … Page 2 Current page 3 Page 4 Next page ›ĺ Last page Last » Key Links Curriculum Vitae Organizations Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing Methods for Physical Sciences Section Computational Chemistry and Nanomaterials Sciences Group
