MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 8, 2024 Journal Article Global Anthropogenic Emissions (CAMS-GLOB-ANT) for the Copernicus Atmosphere Monitoring Service Simulations of Air Quality Forecasts and Reanalyses ( Read More )
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APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
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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 )
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FEBRUARY 20, 2024 Journal Article Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model ( Read More )
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FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )
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FEBRUARY 15, 2024 Report Lithium occurrence and concentration grade around the nation: Resources, extraction technologies, and economics ( 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 Mechanistic Insight into Low Temperature SCR by Ceria-Manganese Mixed Oxides Incorporated into Zeolites ( 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 )
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