MARCH 6, 2025 Journal Article Characterizing and communicating uncertainty: lessons from NASA’s Carbon Monitoring System ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( 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 )
JANUARY 3, 2025 Journal Article Gigaton Commercial-Scale Carbon Storage and Mineralization Potential in Stacked Columbia River Basalt Reservoirs ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 26, 2024 Journal Article Structure-Composition Relationships for Mg-Ni and Mg-Fe Olivine ( Read More )
DECEMBER 20, 2024 Journal Article A new data-driven map predicts substantial undocumented peatland areas in Amazonia ( Read More )
NOVEMBER 18, 2024 Journal Article A Bayesian Approach for In-Situ Stress Prediction and Uncertainty Quantification for Subsurface Engineering ( 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 Journal Article From Biowaste to BioPave: Biological Pathways for Sequestration of Anthropogenic CO2 and Enhancing Durability of Roadway Infrastructures ( 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 RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions ( 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 )
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 Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities ( Read More )
SEPTEMBER 19, 2024 Journal Article Monotonic Testing of Single Shear-Plane CLT-to-CLT Joint with Hardwood Dowels ( Read More )