Jose M Borreguero Calvo Software Scientist Contact borreguerojm@ornl.gov | 678.793.6463 All Publications Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation... 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 Oak Ridge National Laboratory... pyRS: a user-friendly package for the reduction and analysis of neutron diffraction data measured at the High Intensity Diffr... 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... 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... 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 Tran... 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... BEAM: A Computational Workflow System for Managing and Modeling Material Characterization Data in HPC Environments Molecular dynamics force-field refinement against quasi elastic neutron scattering data... Precise determination of water exchanges on a mineral surface 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... Redox-Promoting Protein Motions in Rubredoxin... Pagination Current page 1 Page 2 Next page ›› Last page Last » Key Links Curriculum Vitae ORCID personal page Organizations Computing and Computational Sciences Directorate Computer Science and Mathematics Division Advanced Computing Systems Research Section Software Engineering Group Neutron Sciences Directorate