APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
APRIL 17, 2024 Journal Article Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
APRIL 11, 2024 Journal Article A compendium of multi-omics data illuminating host responses to lethal human virus infections ( Read More )
APRIL 11, 2024 Journal Article Viral afterlife: SARS-CoV-2 as a reservoir of immunomimetic peptides that reassemble into proinflammatory supramolecular complexes ( Read More )
MARCH 22, 2024 Report Data Quality Objectives Supporting Radiological Air Emissions Monitoring for the PNNL-Richland Campus: Rev. 3, North Campus Construction ( Read More )
MARCH 15, 2024 Journal Article Acceleration of Graph Neural Network-based Prediction Models in Chemistry via Co-design Optimization on Intelligence Processing Units ( Read More )
MARCH 14, 2024 Journal Article Mechanical ventilation and indoor air quality in recently constructed U.S. homes in marine and cold-dry climates ( Read More )
MARCH 13, 2024 Journal Article Longitudinal analysis of host protein serum signatures of treatment and recovery in pulmonary tuberculosis ( Read More )
FEBRUARY 22, 2024 Journal Article Erratum Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) [J. Chem. Phys. 156, 244303 (2022)] ( Read More )
FEBRUARY 20, 2024 Journal Article Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model ( Read More )
FEBRUARY 17, 2024 Journal Article Ex vivo to in vivo model of malignant peripheral nerve sheath tumors for precision oncology ( Read More )
FEBRUARY 17, 2024 Journal Article Endogenous adenine mediates kidney injury in diabetic models and predicts diabetic kidney disease in patients ( Read More )
FEBRUARY 15, 2024 Journal Article Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )
FEBRUARY 15, 2024 Journal Article Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory ( Read More )
FEBRUARY 15, 2024 Journal Article Analysis of a macrophage carbamylated proteome reveals a function in post-translational modification crosstalk ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )
FEBRUARY 15, 2024 Journal Article CDK4/6 inhibition enhances SHP2 inhibitor efficacy and is dependent upon RB function in malignant peripheral nerve sheath tumors ( Read More )
FEBRUARY 15, 2024 Journal Article Verapamil prevents decline of IGF-1 in subjects with Type 1 Diabetes and promotes beta-cell IGF-1 signaling ( Read More )
FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )