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 )
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 20, 2023 Journal Article Fock-space Schrieffer-Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm. ( Read More )
JANUARY 13, 2023 Journal Article Evaluating Grid Strength Under Uncertain Renewable Generation ( Read More )
OCTOBER 11, 2022 Journal Article Reduction of detection limit and quantification uncertainty due to interferent by neural classification with abstention ( Read More )
SEPTEMBER 21, 2022 Journal Article Using a surrogate-assisted Bayesian framework to calibrate the runoff-generation scheme in the Energy Exascale Earth System Model (E3SM) v1 ( Read More )