JANUARY 8, 2025 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
JANUARY 7, 2025 Journal Article The Crystal Structure of Feitknechtite (ß-MnOOH) and a new MnOOH Polymorph ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 27, 2024 Journal Article Aromatic amino acid metabolism and active transport regulation are implicated in microbial persistence in fractured shale reservoirs ( Read More )
NOVEMBER 18, 2024 Journal Article The gas phase protonation sites of six naturally occurring nicotinoids ( 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 )
NOVEMBER 18, 2024 Report Modular Subsurface Sensors and Integrated Software for Advanced Subsurface Characterization and Monitoring using Unoccupied Vehicles ( Read More )
NOVEMBER 18, 2024 Report Guidance for Monitoring Passive Groundwater Remedies Over Extended Time Scales ( Read More )
NOVEMBER 18, 2024 Journal Article Sampling in long-screened wells: Issues, misconceptions, and solutions ( 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 Report Developing Capabilities in Physical and Computational Sciences ( Read More )
NOVEMBER 18, 2024 Report Characterization of Nitrate, Nitrite, Ammonia, and Tritium in D0220 Cores ( Read More )
OCTOBER 16, 2024 Report Alternative Conceptual Models of the Subsurface at the Hanford Site ( Read More )
OCTOBER 12, 2024 Report Investigating Soil Organic Matter Complexation using Spectral Induced Polarization ( Read More )
OCTOBER 1, 2024 Report Specifications and a Prototype Software to Demonstrate a Data Catalog for Hanford Datasets ( 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 27, 2024 Book Chapter A Biochar Classification System and Associated Test Methods ( Read More )
SEPTEMBER 19, 2024 Journal Article Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities ( Read More )
SEPTEMBER 19, 2024 Journal Article QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction ( Read More )