Tom Beck Section Head, Science Engagement Contact 865.576.8453 | BECKTL@ORNL.GOV All Publications Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities Consequences of the failure of equipartition for the p–V behavior of liquid water and the hydration free energy components of a small protein Modeling Europium (II/III) Ion Solvation in the LiCl-KCl Eutectic Mixture with Polarizable Force Fields... Ensemble Simulations on Leadership Computing Systems Towards Sustainable Post-Exascale Leadership Computing Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem OLCF’s Advanced Computing Ecosystem (ACE): FY24 Efforts for the DOE Integrated Research Infrastructure (IRI) Program Integrating quantum computing resources into scientific HPC ecosystems... 91°µÍø's Strategic Research and Development Insights for Digital Twins Structural biology in the age of X-ray free-electron lasers and exascale computing An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution Frontier: Exploring Exascale 2022 Operational Assessment - OLCF All-Atom Biomolecular Simulation in the Exascale Era MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition... Frontier: Exploring Exascale Evaluating the Cloud for Capability Class Leadership Workloads... A novel inclusion complex of oxybenzone with C-methylresorcin[4]arene deters skin permeation... Physics guided machine learning for multi-material decomposition of tissues from dual-energy CT scans of simulated breast models with calcifications Assessment of a host–guest interaction in a bilayer membrane model Molecular structure models of amorphous bismuth and cerium carboxylate catalyst precursors Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics... 2021 Operational Assessment - OLCF Specific Ion Solvation and Pairing Effects in Glycerol Carbonate Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data Key Links Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section
