Stephan Irle Senior R&D Staff Member and Group Leader, Computational Chemistry and Nanomaterials Sciences Group Contact IRLES@ORNL.GOV All Publications Artificial neural network correction for density-functional tight-binding molecular dynamics simulations 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 Pagination First page « First Previous page ‹‹ … Page 2 Current page 3 Page 4 Next page ›› Last page Last » 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
Research Highlight CCSD Researchers Create Two Open-source Datasets for Quantum Chemical Prediction of UV/Vis Absorption Spectra for Organic Molecules
