Jose Borreguero Calvo Software Scientist Contact BORREGUEROJM@ORNL.GOV All Publications Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation Preferred Practices Through a Project Template... Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution drtsans: The data reduction toolkit for small-angle neutron scattering at 91°µÍø pyRS: a user-friendly package for the reduction and analysis of neutron diffraction data measured at the High Intensity Diffractometer for Residual Stress Analysis idpflex: Analysis of Intrinsically Disordered Proteins by Comparing Simulations to Small Angle Scattering Experiments Stabilization of Polar Nanoregions in Pb-free Ferroelectrics Distributed Workflows for Modeling Experimental Data Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes An automated analysis workflow for optimization of force-field parameters using neutron scattering data Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes... Disruption of Hydrogen-Bonding Network Eliminates Water Anomalies Normally Observed on Cooling to Its Calorimetric Glass Transition An automated analysis workflow for optimization of force-field parameters using neutron scattering data Unraveling The Agglomeration Mechanism In Charged Block Copolymer And Surfactant Complexes... Precise Determination of Water Exchanges on a Mineral Surface... BEAM: A computational workflow system for managing and modeling material characterization data in HPC environments Protein-Style Dynamical Transition in a non-Biological Polymer and a non-Aqueous Solvent Molecular dynamics force-field refinement against quasi elastic neutron scattering data Precise determination of water exchanges on a mineral surface Molecular Dynamics Force-Field Refinement against Quasi-Elastic Neutron Scattering Data BEAM: A Computational Workflow System for Managing and Modeling Material Characterization Data in HPC Environments Surfactant mediated polyelectrolyte self-assembly Self-assembly and structural relaxation in a model ionomer melt Mantid - Data Analysis and Visualization Package for Neutron Scattering and $\mu SR$ Experiments... Integrating advanced materials simulation techniques into an automated data analysis workflow at the Spallation Neutron Sourc... Pagination Current page 1 Page 2 Next page ›â¶Äº Last page Last » Key Links Curriculum Vitae Organizations Computing and Computational Sciences Directorate Computer Science and Mathematics Division Advanced Computing Systems Research Section Software Engineering Group
