Stephan Irle Senior R&D Staff Member and Group Leader, Computational Chemistry and Nanomaterials Sciences Group Contact IRLES@ORNL.GOV All Publications 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... Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics Pagination First page « First Previous page ‹â¶Ä¹ … Page 2 Page 3 Current page 4 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
Research Highlight CCSD Researchers Create Two Open-source Datasets for Quantum Chemical Prediction of UV/Vis Absorption Spectra for Organic Molecules
