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Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

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Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

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Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

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Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

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Machine Learning-Guided Approach for Studying Solvation Environments