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MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
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APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
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APRIL 17, 2024 Report UQ4QM: Uncertainty Quantification for Quantum Materials - Final Report to Chemical Dynamics Initiative ( 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 17, 2024 Journal Article Helping the climate by replacing liquefied natural gas with liquefied hydrogen or ammonia? ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
APRIL 12, 2024 Journal Article In-house synthesized poly(ether ether ketone) ionenes. II. ToF-SIMS spectra in the negative ion mode ( Read More )
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APRIL 10, 2024 Journal Article 3D Quantification of Pore Networks and Anthropogenic Carbon Mineralization in Stacked Basalt Reservoirs ( Read More )
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