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 Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters... A Stable and Conductive Metallophthalocyanine Framework for Electrocatalytic Carbon Dioxide Reduction in Water... Artificial neural network correction for density-functional tight-binding molecular dynamics simulations... Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the bimodal acidities of quartz Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms On the role of methyl groups in the molecular architectures of mesophase pitches Deep learning workflow for the inverse design of molecules with specific optoelectronic properties Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method Gene Expression Programming for Quantum Computing... Quantum biological insights into CRISPR-Cas9 sgRNA efficiency from explainable-AI driven feature engineering Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals **... Adaptive language model training for molecular design... Effect of surface functional groups on MXene conductivity Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases... Accelerating the density-functional tight-binding method using graphical processing units... Mechanical properties of zeolite-templated carbons from approximate density functional theory calculations Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models... Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes... Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions... Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro Dynamic aspects of graphene deformation and fracture from approximate density functional theory... Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology... Pagination Current page 1 Page 2 Page 3 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
