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 )
SEPTEMBER 21, 2022 Journal Article Activity-based protein profiling identifies alternating activation of enzymes involved in the bifidobacterium shunt pathway or mucin degradation in the gut microbiome response to soluble dietary fiber ( Read More )
MAY 24, 2022 Journal Article Molecular Regulatory Mechanisms Drive Emergent Pathogenetic Properties of Neisseria gonorrhoeae ( Read More )