APRIL 23, 2025 Journal Article Comparison of Microprecipitation Methods for Polonium Source Preparation for Alpha Spectrometry ( Read More )
APRIL 11, 2025 Journal Article Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions ( Read More )
APRIL 8, 2025 Journal Article Pairing a global optimization algorithm with EXAFS to characterize lanthanide structures in solution ( Read More )
APRIL 1, 2025 Journal Article Rapid analysis of 237Np and Pu isotopes in unseparated sample matrices using ICP-MS/MS ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
FEBRUARY 11, 2025 Journal Article Improving Microstructures Segmentation via Pretraining with Synthetic Data ( Read More )
JANUARY 29, 2025 Journal Article Rapid and accurate determination of chlorine isotopic ratios with ICP-MS/MS using O2 reaction gas ( Read More )
JANUARY 15, 2025 Journal Article The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces ( Read More )
JANUARY 15, 2025 Journal Article WFOT: a Wave Function Overlap Tool Between Single- and Multi-Reference Electronic Structure Methods for spectroscopy Simulation ( Read More )
JANUARY 8, 2025 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
JANUARY 8, 2025 Journal Article Machine Learning Prediction of Nitric Acid Extraction Behavior in PUREX Process ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
NOVEMBER 18, 2024 Journal Article RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions ( Read More )
NOVEMBER 18, 2024 Journal Article Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain ( Read More )
NOVEMBER 18, 2024 Journal Article The gas phase protonation sites of six naturally occurring nicotinoids ( Read More )
NOVEMBER 18, 2024 Report Developing Capabilities in Physical and Computational Sciences ( Read More )
NOVEMBER 18, 2024 Journal Article Challenges and Opportunities in Deep Reinforcement Learning with Graph Neural Networks: A Comprehensive review of Algorithms and Applications ( Read More )
OCTOBER 22, 2024 Journal Article Inverse prediction of PuO2 processing conditions using Bayesian seemingly unrelated regression with functional data ( Read More )
SEPTEMBER 27, 2024 Journal Article Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4- Dinitroanisole (DNAN) ( Read More )
SEPTEMBER 19, 2024 Journal Article QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction ( Read More )