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Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces.
Chemistry occurring at or near the surface of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful forExpand
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No confinement needed: observation of a metastable hydrophobic wetting two-layer ice on graphene.
The structure of water at interfaces is crucial for processes ranging from photocatalysis to protein folding. Here, we investigate the structure and lattice dynamics of two-layer crystalline iceExpand
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Revisiting the hydration structure of aqueous Na.
A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial resolution of the XRDExpand
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Highly stable and self-repairing membrane-mimetic 2D nanomaterials assembled from lipid-like peptoids
An ability to develop sequence-defined synthetic polymers that both mimic lipid amphiphilicity for self-assembly of highly stable membrane-mimetic 2D nanomaterials and exhibit protein-likeExpand
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Thermodynamics of iodide adsorption at the instantaneous air-water interface.
We performed molecular dynamics simulations using both polarizable and non-polarizable force fields to study the adsorption of iodide to the air-water interface. A novel aspect of our analysis isExpand
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Inverse temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation.
The inverse temperature transition (ITT) of a biomimetic model for elastin, capped GVG(VPGVG) in liquid water, is investigated by a comprehensive classical molecular dynamics study. The temperatureExpand
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Spectral signatures of the pentagonal water cluster in bacteriorhodopsin.
We utilize QM/MM methodology with different size QM regions to elucidate the spectral fingerprint of the pentagonal water cluster in Bacteriorhodopsin. This work was supported by the U.S. DepartmentExpand
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Real single ion solvation free energies with quantum mechanical simulation† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02138k Click here for additional data file.
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairsExpand
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Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions.
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability toExpand
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Toward an Understanding of the Specific Ion Effect Using Density Functional Theory
Although it is now accepted that some anions adsorb at the air–water interface following a reverse Hofmeister series [Kunz, W.; Henle, J.; Ninham, B. W.Curr. Opinion Colloid Interface Sci. 2004, 9,Expand
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