APRIL 11, 2023 Journal Article High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation ( Read More )
MARCH 23, 2023 Journal Article Active Sampling for Neural Network Potentials: Accelerated Simulations of Shear-induced Deformation in Cu-Ni Multilayers ( Read More )
MARCH 22, 2023 Journal Article Codesign for Extreme Heterogeneity: Integrating Custom Hardware with Commodity Computing Technology to Support Next-Generation HPC Converged Workloads ( Read More )
FEBRUARY 18, 2023 Journal Article An initial investigation of accuracy required for the identifcation of small molecules in complex samples using quantum chemical calculated NMR chemical shifts ( Read More )
JANUARY 31, 2023 Journal Article A Geospatial Risk Analysis Graphical User Interface for Identifying Hazardous Chemicals Emission Sources ( Read More )
JANUARY 20, 2023 Journal Article Fock-space Schrieffer-Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm. ( Read More )