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Hydrogen bonding definitions and dynamics in liquid water.
X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and absorption experiments on water are often interpreted in terms of hydrogen bonding. To this end a number ofExpand
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IR and Raman spectra of liquid water: theory and interpretation.
IR and Raman (parallel- and perpendicular-polarized) spectra in the OH stretch region for liquid water were measured some years ago, but their interpretation is still controversial. In part, this isExpand
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Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O.
We present a new approach that combines electronic structure methods and molecular dynamics simulations to investigate the infrared spectroscopy of condensed phase systems. This approach is appliedExpand
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Dynamics of water probed with vibrational echo correlation spectroscopy.
Vibrational echo correlation spectroscopy experiments on the OD stretch of dilute HOD in H(2)O are used to probe the structural dynamics of water. A method is demonstrated for combining correlationExpand
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Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy
The air–water interface is perhaps the most common liquid interface. It covers more than 70 per cent of the Earth’s surface and strongly affects atmospheric, aerosol and environmental chemistry. TheExpand
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Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O.
We present improvements on our previous approaches for calculating vibrational spectroscopy observables for the OH stretch region of dilute HOD in liquid D2O. These revised approaches are implementedExpand
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Stable and metastable states of human amylin in solution.
Patients with type II diabetes exhibit fibrillar deposits of human amylin protein in the pancreas. It has been proposed that amylin oligomers arising along the aggregation or fibril-formationExpand
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Gating mechanism of the influenza A M2 channel revealed by 1D and 2D IR spectroscopies.
The pH-controlled M2 protein from influenza A is a critical component of the virus and serves as a target for the aminoadamantane antiflu agents that block its H+ channel activity. To betterExpand
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Structural motif of polyglutamine amyloid fibrils discerned with mixed-isotope infrared spectroscopy
Significance Expanded polyglutamine (polyQ) tracts in proteins are associated with many neurodegenerative diseases, including Huntington disease. The structure and dynamics of polyQ peptides areExpand
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Rotational motion in liquid water is anisotropic: a nuclear magnetic resonance and molecular dynamics simulation study.
Experimental NMR measurements of the deuterium and (17)O T(1) relaxation times in deuterium-enriched liquid water have been performed from 275 to 350 K. These relaxation times can yield rotationalExpand
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