MAY 23, 2025 Journal Article Graph Characterization of Higher-Order Structure in Atmospheric Chemical Reaction Mechanisms ( Read More )
MAY 16, 2025 Journal Article Data from a Multi-Year Targeted Proteomics Study of a Longitudinal Birth Cohort of Type 1 Diabetes ( Read More )
MAY 13, 2025 Journal Article GALIC: Hybrid Multi-Qubitwise Pauli Grouping for Quantum Computing Measurement ( Read More )
MAY 13, 2025 Journal Article Collision integrals within the Chapman-Enskog theory for a generalized Lennard-Jones potential ( Read More )
MAY 9, 2025 Journal Article Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering ( Read More )
MAY 6, 2025 Journal Article Effective Many-body Interactions in Reduced-Dimensionality Spaces Through Neural Network Models ( Read More )
MAY 6, 2025 Journal Article A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer ( Read More )
APRIL 30, 2025 Journal Article Uncertainty Quantification for Neural Network Potential Foundation Models ( Read More )
APRIL 23, 2025 Journal Article Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method ( Read More )
APRIL 23, 2025 Journal Article Capturing many-body correlation effects with quantum and classical computing ( 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 )
MARCH 26, 2025 Journal Article FREDA: A web application for the processing, analysis, and visualization of Fourier-transform mass spectrometry data ( Read More )
MARCH 14, 2025 Journal Article Computational Tools and Data Integration to Accelerate Vaccine Development: Challenges, Opportunities, and Future Directions ( Read More )
MARCH 7, 2025 Journal Article A High-Quality Genome-Scale Model for Rhodococcus opacus Metabolism ( Read More )
MARCH 7, 2025 Journal Article Investigation of Inter-subject Variation in Ultrafine Particle Deposition Across Human Nasal Airways: A Study Involving Children, Adults, and the Elderly ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
MARCH 5, 2025 Journal Article CaXML: Chemistry-informed Machine Learning Explains Mutual Changes between Protein Conformations and Calcium Ions in Calcium-binding Proteins Using Structural and Topological Features ( Read More )
FEBRUARY 7, 2025 Journal Article Eliater: a Python package for estimating outcomes of perturbations in biomolecular networks ( Read More )
JANUARY 15, 2025 Journal Article The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces ( Read More )