SEPTEMBER 19, 2024 Journal Article QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction ( Read More )
AUGUST 4, 2024 Journal Article Development of multi-scale computational frameworks to solve fusion materials science challenges ( Read More )
AUGUST 2, 2024 Journal Article Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation ( Read More )
AUGUST 2, 2024 Journal Article Leveraging Curvature on N-Doped Carbon Materials for Hydrogen Storage ( Read More )
AUGUST 1, 2024 Journal Article On the Effect of High-Temperature Annealing on the Microstructure and Mechanical Properties of a Hot-Rolled 90W7Ni3Fe Tungsten Heavy Alloy ( Read More )
JULY 31, 2024 Journal Article Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions ( Read More )
JULY 26, 2024 Journal Article Characterization of boundary precipitation in a heavy ion irradiated tungsten heavy alloy under the simulated fusion environment ( Read More )
JULY 26, 2024 Journal Article Role of Surface Features on the Initial Dissolution of CH3NH3PbI3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study ( Read More )
MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 2, 2024 Journal Article Reversing Inverse Hall-Petch and Direct Computation of Hall-Petch Coefficients ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( Read More )
APRIL 26, 2024 Journal Article Formation of large loop-hydrogen complexes and related effects on mechanical properties of Zirconium investigated with molecular dynamics method ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Conference Paper cuAlign: Scalable Network Alignment on GPU Accelerators ( Read More )
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 )