Stephan Irle Senior R&D Staff Member and Group Leader, Computational Chemistry and Nanomaterials Sciences Group Contact IRLES@ORNL.GOV All Publications Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs Molecular Origin of Viscoelasticity and Influence of Methylation in Mesophase Pitch Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)–Water Interface Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the... Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation... Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules 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... Gene Expression Programming for Quantum Computing Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method Quantum biological insights into CRISPR-Cas9 sgRNA efficiency from explainable-AI driven feature engineering Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support 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 Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models Mechanical properties of zeolite-templated carbons from approximate density functional theory calculations 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 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
Research Highlight CCSD Researchers Create Two Open-source Datasets for Quantum Chemical Prediction of UV/Vis Absorption Spectra for Organic Molecules
