Search Results - "Skinner, J. L."

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water by Bakker, H. J, Skinner, J. L

“…An exploration of the spectral analysis of vibrations in water is presented. This research methodology reveals important information about the molecular…”
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Machine Learning for Vibrational Spectroscopic Maps by Kananenka, Alexei A, Yao, Kun, Corcelli, Steven A, Skinner, J. L

“…Maps that relate spectroscopic properties of a vibrational mode and collective solvent coordinates have proven useful in theoretical vibrational spectroscopy…”
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Signatures of coherent vibrational energy transfer in IR and Raman line shapes for liquid water by Yang, Mino, Skinner, J L

“…We calculate theoretical IR and Raman line shapes for the OH stretch region of liquid water, using mixed quantum/classical and…”
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Controlling the Structure of MoS2 Membranes via Covalent Functionalization with Molecular Spacers by Hoenig, Eli, Strong, Steven E, Wang, Mingzhan, Radhakrishnan, Julia M, Zaluzec, Nestor J, Skinner, J. L, Liu, Chong

“…Restacked two-dimensional (2D) materials represent a new class of membranes for water–ion separations. Understanding the interplay between the 2D membrane’s…”
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Hydrogen bonding definitions and dynamics in liquid water by Kumar, R, Schmidt, J R, Skinner, J L

“…X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and absorption experiments on water are often interpreted in terms of…”
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Vibrational Spectroscopy of Water at Interfaces by Skinner, J. L, Pieniazek, P. A, Gruenbaum, S. M

“…Understanding liquid water’s behavior at the molecular level is essential to progress in fields as disparate as biology and atmospheric sciences. Moreover, the…”
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Interpretation of IR and Raman Line Shapes for H2O and D2O Ice Ih by Shi, L, Gruenbaum, S. M, Skinner, J. L

“…Noticeable differences between the vibrational (IR and Raman) spectra of neat H2O and D2O ice Ih are observed experimentally. Here, we employ our theoretical…”
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Instantaneous ion configurations in the K⁺ ion channel selectivity filter revealed by 2D IR spectroscopy by Kratochvil, Huong T., Carr, Joshua K., Matulef, Kimberly, Annen, Alvin W., Li, Hui, Maj, Michal, Ostmeyer, Jared, Serrano, Arnaldo L., Raghuraman, H., Moran, Sean D., Skinner, J. L., Perozo, Eduardo, Roux, Benoît, Valiyaveetil, Francis I., Zanni, Martin T.

“…Potassium channels are responsible for the selective permeation of K⁺ ions across cell membranes. K⁺ ions permeate in single file through the selectivity…”
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The water hexamer: three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature by Tainter, C J, Skinner, J L

“…Using a newly developed and recently parameterized classical empirical simulation model for water that involves explicit three-body interactions, we determine…”
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Development and Validation of Transferable Amide I Vibrational Frequency Maps for Peptides by Wang, L, Middleton, C. T, Zanni, M. T, Skinner, J. L

“…Infrared (IR) spectroscopy of the amide I band has been widely utilized for the analysis of peptides and proteins. Theoretical modeling of IR spectra of…”
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Hydrogen Bonding and OH-Stretch Spectroscopy in Water: Hexamer (Cage), Liquid Surface, Liquid, and Ice by Tainter, C. J, Ni, Y, Shi, L, Skinner, J. L

“…We present a unified picture of how OH-stretch spectroscopy in water can be understood in terms of hydrogen bonding for the four systems listed in the title…”
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OH-Stretch Raman Multivariate Curve Resolution Spectroscopy of HOD/H2O Mixtures by Kananenka, Alexei A, Hestand, Nicholas J, Skinner, J. L

“…Recently, in an attempt to quantify the role of intermolecular OH stretching vibrational couplings in liquid water, experimental Raman spectra of HOD/H2O…”
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Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation by Carr, J. K, Buchanan, L. E, Schmidt, J. R, Zanni, M. T, Skinner, J. L

“…Urea/water is an archetypical “biological” mixture and is especially well-known for its relevance to protein thermodynamics as urea acts as a protein…”
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Interpretation of the water surface vibrational sum-frequency spectrum by Pieniazek, P A, Tainter, C J, Skinner, J L

“…We propose a novel interpretation of the water liquid-vapor interface vibrational sum-frequency (VSF) spectrum in terms of hydrogen-bonding classes. Unlike an…”
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Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces by Roy, S, Gruenbaum, S M, Skinner, J L

“…Understanding the structure of water near cell membranes is crucial for characterizing water-mediated events such as molecular transport. To obtain structural…”
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Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D₂O by Auer, B, Kumar, R, Schmidt, J.R, Skinner, J.L

“…We present improvements on our previous approaches for calculating vibrational spectroscopy observables for the OH stretch region of dilute HOD in liquid D₂O…”
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Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy by Gruenbaum, S. M, Tainter, C. J, Shi, L, Ni, Y, Skinner, J. L

“…Infrared spectroscopy of the water OH stretch provides a sensitive probe of the local hydrogen-bonding structure and dynamics of water molecules. Previously,…”
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Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy by Nicodemus, Rebecca A, Corcelli, S. A, Skinner, J. L, Tokmakoff, Andrei

“…We use temperature-dependent ultrafast infrared spectroscopy of dilute HOD in H2O to study the picosecond reorganization of the hydrogen bond network of liquid…”
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Dephasing and Decoherence in Vibrational and Electronic Line Shapes by Kananenka, Alexei A, Strong, Steven E, Skinner, J. L

“…Absorption and emission line shapes of vibrational and electronic transitions in liquids are broadened by interactions with the “bath” (in this case, the…”
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Vibrational Sum-Frequency Spectroscopy of the Water Liquid/Vapor Interface by Auer, B. M, Skinner, J. L

“…We present theoretical calculations of the vibrational sum-frequency susceptibility for the water liquid/vapor interface. Our approach builds on previous…”
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