Materials Science

Type Research Project
Year

Predicting Heterogeneous Photocatalysts Using Large-Scale Ab Initio Calculations

Jornada ALCC Graphic

Type Research Project
Year

Machine Learning Enabled Atomistic Simulation of Iron at Extreme Pressure

Rudd graphic alcc

Type Training Asset
Published

QMCPACK: Journey to Exascale on Aurora

Type Research Project
Year

Carbon at Extremes: Discovery Science with Exascale Computers

Oleynik INCITE Graphic

Type Research Project
Year

Heterogeneous Reaction Dynamics for Energy Storage and Hydrogen Production

Kozinsky INCITE Graphic

Type Research Project
Year

Exascale Simulations of Quantum Materials

QMCPACK: Electron spin density of cobalt-doped silver nickel oxide delafossite

Type Research Project
Year

AI-Guided Exascale Simulations of Quantum Materials Manufacturing and Control

Nakano Incite Graphic

Type Research Project
Year

Flow Fields Controlled Structuring of Ionizable Polymers

Grest INCITE image

Type News
Published

Argonne’s Aurora supercomputer set to supercharge materials discovery

QMCPACK: Electron spin density of cobalt-doped silver nickel oxide delafossite

Type Training Asset
Published

Path to Exascale Material Simulation

Type News
Published

Towards computational design of molecules with desired properties

“Freedom of design” in chemical compound space

Type Research Project
Year

Exascale Gyrokinetic Study of ITER Challenge on Power-Exhaust and ELM-Free Edge

Chang Incite 2023

Type Research Project
Year

Exascale Simulations of Quantum Materials

Kent INCITE Graphic

Type Research Project
Year

High-Throughput Calculation of Materials Properties at Finite Temperature

Wolverton Incite 2023

Type Research Project
Year

First-Principles Electron Dynamics in Complex Systems

Schleife Incite Graphic

Type Research Project
Year

AI-Guided Exascale Simulations of Quantum Materials Manufacturing and Control

Nakano Incite Graphic

Type Research Project
Year

Investigation of Flow and Heat Transfer Behavior in Involute Plate Research Reactor with Large Eddy Simulation to Support the Conversion of Research Reactors to Low Enriched Uranium Fuel

Yu ALCC Graphic - DNS simulation on flow behavior in involute research reactor.

Type News
Published

Visualizing chemistry at its theoretical limits

Visual representation of tomographic reconstruction

Type News
Published

Ancient art meets AI for better materials design

trStretching of atomically thin kirigami made of molybdenum disulfide,

Type Research Project
Year

Predicting Ion Transport Kinetics at Complex Interfaces for Energy Storage

Wood Image