Stephan Irle Senior R&D Staff Member and Group Leader, Computational Chemistry and Nanomaterials Sciences Group Contact IRLES@ORNL.GOV All Publications Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions 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 Investigating the Accuracy of Water Models through the Van Hove Correlation Function Design of tough adhesive from commodity thermoplastics through dynamic crosslinking Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)–Water Interface Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia Hydroxide Anion Transport in Covalent Organic Frameworks Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS 2 Crystals How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture The FMO-DFTB Method Pre-Sodiated Ti3C2Tx MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters A Stable and Conductive Metallophthalocyanine Framework for Electrocatalytic Carbon Dioxide Reduction in Water Topology‐Templated Synthesis of Crystalline Porous Covalent Organic Frameworks Boosting electrosynthesis of ammonia on surface-engineered MXene Ti3C2 Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst Recent Developments in the General Atomic and Molecular Electronic Structure System DFTB+, a software package for efficient approximate density functional theory based atomistic simulations Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn? Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S 2 state involvement via multi-mode effect Phenyleneethynylene trimer-based rigid-flexible [2+2] macrocycles for nucleic acid labelling in live cells Pagination First page « First Previous page ‹‹ Page 1 Current 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
