SEPTEMBER 14, 2023 Journal Article A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions ( Read More )
SEPTEMBER 1, 2023 Journal Article G4CMP: Condensed Matter Physics Simulation Using the Geant4 Toolkit ( Read More )
JULY 12, 2023 Journal Article Optimized Quantum Phase Estimation for Simulating Electronic States in Various Energy Regimes ( Read More )
JUNE 30, 2023 Journal Article Ab initio Simulations of Tritium Diffusion in Al-rich Iron Aluminide Coating Phases ( Read More )
JUNE 23, 2023 Journal Article Revealing core-valence interactions in solution with femtosecond X-ray pump X-ray probe spectroscopy ( Read More )
JUNE 23, 2023 Journal Article Disentangling the Confounding Spectroscopy of C1 Molecules: Without Symmetry as a Guide, Everything is Allowed ( Read More )
JUNE 23, 2023 Report First-Principles Study of Tritium Trapping by Point Defects in Fe-Al Aluminide Coating Phases ( Read More )
JUNE 22, 2023 Journal Article Exploring Parameter Redundancy in the Unitary Coupled-Cluster Ansatze for Hybrid Variational Quantum Computing ( Read More )
JUNE 22, 2023 Journal Article Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer ( Read More )
JUNE 11, 2023 Journal Article Isotope effects in the Zundel-Eigen Isomerization of H+(H2O)6 ( Read More )
MAY 26, 2023 Journal Article A Bayesian Approach for Characterizing and Mitigating Gate and Measurement Errors ( Read More )
MAY 5, 2023 Journal Article Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface ( Read More )
APRIL 21, 2023 Conference Paper A Pulse Generation Framework with Augmented Program-aware Basis Gates and Criticality Analysis ( Read More )
APRIL 12, 2023 Journal Article QASMBench: A Low-Level Quantum Benchmark Suite for NISQ Evaluation and Simulation ( Read More )
APRIL 11, 2023 Journal Article Influence of Surface and Intermolecular Interactions on the Properties of Supported Polyoxometalates ( Read More )
APRIL 11, 2023 Journal Article High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation ( Read More )
APRIL 1, 2023 Journal Article Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties ( 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 )