APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
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 )
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 Time-Dependent Corrosion Behavior of Aluminum using Advanced Electrochemical and Characterization Techniques ( Read More )
FEBRUARY 22, 2024 Report Overcoming the Barriers to Lightweighting by Enabling Low-Cost and High-Performance Structural Automotive Aluminum Castings (CRADA 404) ( 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 20, 2024 Report Mitigating Corrosion in Mg Sheet in Conjunction with a Sheet-Joining Method that Satisfies Structural Requirements within Sub-assemblies: CRADA 392 ( 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 Simultaneous Improvement in Strength and Ductility in 7xxx Al Through a Combination of Natural Aging and Deformation ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )
FEBRUARY 15, 2024 Journal Article Microstructural Refinement in Ultrasonically Modified A356 Aluminum Castings ( Read More )
FEBRUARY 15, 2024 Conference Paper Low-velocity repeated impact behaviors of Polymer Fiber Reinforced Plastics (PFRPs) ( Read More )
FEBRUARY 15, 2024 Conference Paper Processing Temperature Effect on Failure Behavior of Unidirectional Thermoplastic Polymer-fiber-reinforced Polymers (PFRPs) ( 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 Binding of Radionuclides and Surrogate to 18-Crown-6 Ether by Density Functional Theory ( Read More )
FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )
FEBRUARY 15, 2024 Report LightMAT - Pediction of Aluminum/Steel Joint Failure - CRADA 405 (Abstract) ( Read More )