APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( 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 )
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 15, 2024 Journal Article Cation Coordination Polyhedra Lead to Multiple Lengthscale Organization in Aqueous Electrolytes ( Read More )
FEBRUARY 15, 2024 Journal Article Probing corrosion using a simple and versatile in situ multimodal corrosion measurement system ( Read More )
FEBRUARY 15, 2024 Journal Article ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( Read More )
FEBRUARY 15, 2024 Journal Article Role of structural defects in mediating disordering processes at irradiated epitaxial Fe3O4/Cr2O3 interfaces ( Read More )
FEBRUARY 15, 2024 Journal Article Microstructural Characterization of Ion Irradiated ODS MA956 Alloy ( Read More )
FEBRUARY 15, 2024 Report Evaluation of Oxygen Consumption as a Sensitive Measure of Electrical Cable Polymer Insulation Degradation ( Read More )
FEBRUARY 15, 2024 Journal Article A Reconfigurable Planar Capacitor Sensor for Thru the Jacket Dielectric Constant Measurement of Cable Insulation ( Read More )
FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( 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 Journal Article Atomistic simulation of brittle-to-ductile transition in silicon carbide embedded with nano-sized helium bubbles ( 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 Irradiation Damage Reduces Alloy Corrosion Rate via Oxide Space Charge Compensation Effects ( Read More )