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 Nanoscale Control Over Water-Film Thickness Using Temperature Modulation: Tuning Mineral Carbonation Reactivity ( Read More )
JULY 31, 2024 Journal Article Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions ( Read More )
JULY 31, 2024 Journal Article Parts-Per-Million Carbonate Mineral Quantification with Thermogravimetric Analysis-Mass Spectrometry ( Read More )
JULY 26, 2024 Journal Article Heuristic Algorithms for Design of Integrated Monitoring of Geologic Carbon Storage Sites ( 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 )
JULY 26, 2024 Journal Article Polymer waste valorization into advanced carbon nanomaterials for potential energy and environment applications ( Read More )
JULY 26, 2024 Journal Article Ambitious Efforts on Residual Emissions can Reduce CO2 Removal and Lower Peak Temperatures in a Net-Zero Future ( Read More )
MAY 10, 2024 Journal Article Precisely Segmented PEEK-Ionene + Ionic Liquid Composite Membranes for CO2 Separation ( Read More )
MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( 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 Oligosaccharide production and signaling correlate with delayed flowering in an Arabidopsis genotype grown and selected in high [CO2] ( 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 )