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High throughput computational framework for synthesis and accelerated discovery of dielectric polymer materials using polarizable reactive molecular dynamics and graph neural networks
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Nanomaterials under extreme environments: a study of structural and dynamic properties using reactive molecular dynamics simulations
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Molecular dynamics simulations of nanostructures
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Theoretical studies of lipid bilayer electroporation using molecular dynamics simulations
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Large-scale molecular dynamics simulations of nano-structured materials
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Ultrafast spectroscopic interrogation and simulation of excited states and reactive surfaces
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Neural network for molecular dynamics simulation and design of 2D materials
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Quantum molecular dynamics and machine learning for non-equilibrium processes in quantum materials
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Multimillion-to-billion atom molecular dynamics simulations of deformation, damage, nanoindentation, and fracture in silica glass and energetic materials
Shock-induced poration, cholesterol flip-flop and small interfering RNA transfection in a phospholipid membrane: multimillion atom, microsecond molecular dynamics simulations
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Quantum molecular dynamics simulations of hydrogen production and solar cells
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Molecular dynamics study of energetic materials
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Monoamine oxidase deficiency and emotional reactivity: neurochemical and developmental studies
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A study of the application of membrane-based reactive separation to the carbon dioxide methanation
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Dynamics of Escherichia coli propagation, biofilm formation and evolution
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Spectroscopy and photodissociation dynamics of hydroxyethyl radicals
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Spectroscopic signatures and dynamic consequences of multiple interacting states in molecular systems
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Enhanced site-directed spin labeling technique for monitoring RNA dynamics with rigid nitroxides
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Controlling the form-dynamics-function relationship of proteins with light illumination
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Glycine to alanine mutations affect the structure and dynamics of micelle bound alpha-synuclein
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RUNX2 & sex steroids: molecular mechanisms in regulating bone turnover
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Vibrational spectroscopy and molecular orientation at interfaces: correlating the structure of a material's surface to its properties
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Investigations in cooperative catalysis: synthesis, reactivity and metal-ligand bonding
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Molecular analysis of high mobility group A2 (HMGA2) oncogenic function
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Molecular modeling of silicon carbide nanoporous membranes and transport and adsorption of gaseous mixtures therein
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