| Principal Investigator | Organization | Title |
| Aleksei Aksimentiev | University of Illinois | Structural and Mechanical Analysis of Biological Condensates Using a Computational Microscope |
| Narayana Aluru | University of Illinois | Fundamental Studies in Nanomechanics: Optofluidics and Molecular Electronics |
| Ganesh Balasubramanian | Lehigh University | Coarse-grained Molecular Dynamics Simulations of Bulk Heterojunction Organic Solar Cells |
| Daniel Bodony | University of Illinois | Direct Numerical Simulation of Mach 6 Flow Over A 35 Degree Compression Ramp |
| Alyson Brooks | Rutgers University | Simulated Inside and Out: the Milky Way Galaxy at Unprecedented Resolution |
| Manuela Campanelli | Rochester Institute of Technology | Supermassive Black Hole Approaching Merger: Accretion Dynamics, Jets and Electromagnetic Signals |
| Carl Carlson | William & Mary | Research in Theoretical Hadronic Physics and Related Topics |
| Ping Chang | Texas A&M University | Understanding and Predicting Climate Extremes Using a Global High-Resolution Earth System Model |
| Thomas Cheatham | University of Utah | Simulation and experiment to optimize force fields for accurate atomistic modeling of RNA |
| Cheng-Chien Chen | University of Alabama at Birmingham | Emergent Phenomena and Ultrafast Dynamics of Nonequilibrium Correlated Systems |
| Liao Chen | University of Texas at San Antonio | LARGE-SCALE ALL-ATOM SIMULATIONS OF NEUTRAL-SOLUTE TRANSPORTERS IN CELL-LIKE ENVIRONMENTS |
| Carleton DeTar | University of Utah | Precision Flavor Physics at the Intensity Frontier |
| Ken Dill | Laufer Center, Stony Brook University | Petascale Integrative Approaches for de novo Protein Structure Prediction |
| Tiziana DiMatteo | Carnegie Mellon University | Super-resolution cosmological simulations of galaxies and black holes |
| Diego Donzis | Texas A&M University | Fundamental studies of compressible turbulence and turbulent mixing |
| Emilio Gallicchio | City University of New York | Large-Scale Computational Screening on Leadership Resources to Assess the Estrogenic Potential of Environmental Chemicals |
| Philipp Grete | Michigan State University | The role of low collisionality in compressible, magnetized turbulence |
| Philip Hopkins | California Institute of Technology | Testing Fundamentally New Physics in Galaxies |
| Fazle Hussain | Texas Tech University | Direct numerical simulation and analysis of turbulent pipe flow at high Reynolds numbers |
| Olexandr Isayev | Carnegie Mellon University | Development of accurate, transferable and extensible deep neural network potentials for molecules and reactions |
| Peter Kasson | University of Virginia | How membrane properties control enveloped viral entry |
| Fatemeh Khalili | University of Illinois at Chicago | Molecular architecture of paracellular ion transport barriers |
| Bamin Khomami | University of Tennessee, Knoxville | Configurational microphase separation in entangled polymers in elongational flow |
| Matthew Kunz | Princeton University | Multi-scale Dynamics of Kinetic Turbulence and Dynamo in Collisionless Astrophysical Plasmas |
| Eric Lentz | University of Tennessee, Knoxville | The Final Minutes of a Massive Star |
| Deborah Levin | University of Illinois at Urbana-Champaign | Formulation of a general collisional-radiative model to study nonequilibrium flows |
| Lijun Liu | University of Illinois at Urbana-Champaign | Simulating realistic subduction and lithosphere deformation |
| Peng Liu | University of Pittsburgh | Computational Studies of Transition Metal-Catalyzed Reactions |
| Steven Louie | University of California, Berkeley | First-principles Study of Interactions and Topological Effects in Condensed Matter Systems |
| Carlos Lousto | Rochester Institute of Technology | Binary black hole simulations with eccentricity for LIGO observations |
| Colin Morningstar | Carnegie Mellon University | Hadron-hadron scattering from lattice QCD |
| Michael Norman | University of California, San Diego | First Applications of Enzo-E to Frontier Problems in Cosmology |
| Leigh Orf | University of Wisconsin | Simulations of damage-producing supercell thunderstorms at very high resolution |
| Alexander Philippov | Simons Foundation, Flatiron Institute | Investigating electormagnetic precursors to neutron star merger gravitational wave events |
| Nikolai Pogorelov | University of Alabama, Huntsville | Multi-scale, MHD-kinetic modeling of the solar wind and its interaction with the local interstellar medium |
| Caroline Riedl | University of Illinois | Unraveling Hadron Mass and Quark Structure with COMPASS and COMPASS++/AMBER |
| Benoit Roux | University of Chicago | QM/MM studies of ibrutinib covalent kinase inhibitor |
| Ivan Soltesz | Stanford University | Data-driven, biologically constrained biophysical computational model of the hippocampal network at full scale |
| Alexander Tchekhovskoy | Northwestern University | Multi-scale Modeling of Accretion and Jets in Active Galactic Nuclei |
| Jason TenBarge | Princeton University | Heating and Particle Energization in Quasi-Perpendicular Shocks |
| Gabor Toth | University of Michigan | PRE-EVENTS Multiscale Space Weather Modeling |
| David Vanderbilt | Rutgers University | DMREF: Spectral function database of correlated materials from first principles |
| Igor Vorobyov | University of California, Davis | Enhanced sampling atomistic simulations for predictive multi-scale modeling safety pharmacology pipeline |
| Gregory Voth | University of Chicago | Multiscale Simulation and Modelling of Biomolecular Phenomena on Frontera |
| Shan Wang | University of Maryland | Kinetic characterization of 3D magnetic reconnection |
| Chandi Witharana | University of Connecticut | Harnessing big satellite imagery, deep learning, and high-performance computing resources to map pan-Arctic permafrost thaw |
| Paul Woodward | University of Minnesota | 3-D Stellar Hydrodynamics of Convective Boundary Mixing and Shell Mergers in Massive Stars |
| Pui-kuen Yeung | Georgia Institute of Technology | A high-resolution study of intermittency in turbulent mixing using multiple independent simulations |
| Darrin York | Rutgers University | Advancing Predictive Capability of High-throughput Methods for Drug Discovery |