MARCH 7, 2025 Journal Article Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
FEBRUARY 26, 2025 Journal Article Comparative clumped isotope temperature relationships in freshwater carbonates ( Read More )
FEBRUARY 20, 2025 Report Algorithms and file structures to extend and enhance liquid chromatography and ion mobility mass spectrometry workflows (CRADA 465) Final Report ( Read More )
FEBRUARY 8, 2025 Report ICP-MS For Analysis of Lithium Isotopic Ratios in Materials Highly Enriched in 7Li (CRADA 626) Final Report ( Read More )
JANUARY 28, 2025 Journal Article Protein N-glycans in Healthy and Sclerotic Glomeruli in Diabetic Kidney Disease ( Read More )
JANUARY 18, 2025 Report Computational Methods for Modeling Electrospray Microdroplet Chemistry for Improved Quantitative Mass Spectrometry ( 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 Journal Article Machine Learning Prediction of Nitric Acid Extraction Behavior in PUREX Process ( Read More )
JANUARY 8, 2025 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 26, 2024 Journal Article pyMS-Vis, an Open-Source Python Application for Visualizing and Investigating Deconvoluted Top-Down Mass Spectrometric Experiments: A Histone Proteoform Case Study ( Read More )
DECEMBER 14, 2024 Journal Article Mass spectrometry-based proteogenomics: New therapeutic opportunities for precision medicine ( Read More )
DECEMBER 13, 2024 Journal Article RhizoMAP: a comprehensive, nondestructive, and sensitive platform for metabolic imaging of the rhizosphere ( Read More )
DECEMBER 12, 2024 Journal Article Exploring Ion Mobility Mass Spectrometry Data File Conversions to Leverage Existing Tools and Enable New Workflows ( Read More )
DECEMBER 11, 2024 Journal Article Round-robin analysis of highly depleted lithium for Generation IV nuclear reactor applications ( Read More )
DECEMBER 10, 2024 Journal Article PeakQC: A Software Tool for Omics-Agnostic Automated Quality Control of Mass Spectrometry Data ( Read More )
NOVEMBER 21, 2024 Journal Article A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis ( Read More )
NOVEMBER 21, 2024 Report Statistically-driven Experimental Design to Improve Reference-free Quantification of Small Molecules by Liquid Chromatography-Mass Spectrometry ( Read More )