Cecília B. Cavazzoni

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The phase diagrams of water and ammonia were determined by constant pressure ab initio molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 to 7000 kelvin) of relevance for the middle ice layers of the giant planets Neptune and Uranus. Along the planetary isentrope water and ammonia behave as fully dissociated ionic,(More)
Natural antibodies (NAbs) are produced in the absence of exogenous antigenic stimulation and circulate in the blood of normal, healthy individuals. These antibodies have been shown to provide one of the first lines of defense against both bacterial and viral pathogens. Conservation of the NAb repertoire reactivity profile is observed both within and across(More)
This work regards the enabling of the Time-Dependent Density Functional Theory kernel (TurboTDDFT) of Quantum-ESPRESSO package on petascale systems. TurboTDDFT is a fundamental tool to investigate nanostructured materials and nanoclusters, whose optical properties are determined by their electronic excited states. Enabling of TurboTDDFT on petascale system(More)
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