Search Results - "Hynes, T"

Water Dynamics in the Hydration Shells of Biomolecules by Laage, Damien, Elsaesser, Thomas, Hynes, James T

“…The structure and function of biomolecules are strongly influenced by their hydration shells. Structural fluctuations and molecular excitations of hydrating…”
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On the Molecular Mechanism of Water Reorientation by Laage, Damien, Hynes, James T

“…We detail and considerably extend the analysis recently presented in Science 2006, 311, 832−835 of the molecular mechanism of water reorientation based on…”
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Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes by Laage, Damien, Stirnemann, Guillaume, Hynes, James T

“…The dynamics of water molecules next to hydrophobic solutes is investigated, specifically addressing the recent controversy raised by the first time-resolved…”
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A Molecular Jump Mechanism of Water Reorientation by Laage, Damien, Hynes, James T.

“…Despite long study, a molecular picture of the mechanism of water reorientation is still lacking. Using numerical simulations, we find support for a pathway in…”
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On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions by Laage, Damien, Hynes, James T

“…We investigate several different methods to determine the water residence time next to a solute from molecular dynamics simulations. The popular computational…”
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Reorientional dynamics of water molecules in anionic hydration shells by Laage, Damien, Hynes, James T

“…Water molecule rotational dynamics within a chloride anion's first hydration shell are investigated through simulations. In contrast to recent suggestions that…”
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Solvation Dynamics in Water. 4. On the Initial Regime of Solvation Relaxation by Rey, Rossend, Hynes, James T

“…It is shown, by means of numerical and analytic work, that initial molecular momenta play little significant role in the initial fast solvation relaxation that…”
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Dynamical Disorder in the DNA Hydration Shell by Duboué-Dijon, Elise, Fogarty, Aoife C, Hynes, James T, Laage, Damien

“…The reorientation and hydrogen-bond dynamics of water molecules within the hydration shell of a B-DNA dodecamer, which are of interest for many of its…”
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Water Structure, Dynamics, and Sum-Frequency Generation Spectra at Electrified Graphene Interfaces by Zhang, Yiwei, de Aguiar, Hilton B, Hynes, James T, Laage, Damien

“…The properties of water at an electrified graphene electrode are studied via classical molecular dynamics simulations with a constant potential approach. We…”
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Molecules in Motion: Chemical Reaction and Allied Dynamics in Solution and Elsewhere by Hynes, James T

“…After my acceptance of the kind invitation from Todd Martínez and Mark Johnson, Co-Editors of this journal, to write this article, I had to decide just how to…”
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Reduction of CO2 to Methanol Catalyzed by a Biomimetic Organo-Hydride Produced from Pyridine by Lim, Chern-Hooi, Holder, Aaron M, Hynes, James T, Musgrave, Charles B

“…We use quantum chemical calculations to elucidate a viable mechanism for pyridine-catalyzed reduction of CO2 to methanol involving homogeneous catalytic steps…”
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Reorientation and allied dynamics in water and aqueous solutions by Laage, Damien, Stirnemann, Guillaume, Sterpone, Fabio, Rey, Rossend, Hynes, James T

“…The reorientation of a water molecule is important for a host of phenomena, ranging over--in an only partial listing--the key dynamic hydrogen-bond network…”
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Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics by Wilkins, David M, Manolopoulos, David E, Pipolo, Silvio, Laage, Damien, Hynes, James T

“…We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum…”
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Water Jump Reorientation: From Theoretical Prediction to Experimental Observation by Laage, Damien, Stirnemann, Guillaume, Sterpone, Fabio, Hynes, James T

“…Liquid water is remarkably labile in reorganizing its hydrogen-bond (HB) network through the breaking and forming of HBs. This rapid restructuring, which…”
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Catalytic Reduction of CO2 by Renewable Organohydrides by Lim, Chern-Hooi, Holder, Aaron M, Hynes, James T, Musgrave, Charles B

“…Dihydropyridines are renewable organohydride reducing agents for the catalytic reduction of CO2 to MeOH. Here we discuss various aspects of this important…”
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Water Hydrogen-Bond Dynamics around Amino Acids: The Key Role of Hydrophilic Hydrogen-Bond Acceptor Groups by Sterpone, Fabio, Stirnemann, Guillaume, Hynes, James T, Laage, Damien

“…Water hydrogen-bond (HB) dynamics around amino acids in dilute aqueous solution is investigated through molecular dynamics simulations and analytic modeling…”
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Translational versus rotational energy flow in water solvation dynamics by Rey, Rossend, Hynes, James T.

“…[Display omitted] •A long-standing solvation dynamics issue is addressed via novel theoretical methods.•Molecular water solvent response to solute charge…”
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Roles of the Lewis Acid and Base in the Chemical Reduction of CO2 Catalyzed by Frustrated Lewis Pairs by Lim, Chern-Hooi, Holder, Aaron M, Hynes, James T, Musgrave, Charles B

“…We employ quantum chemical calculations to discover how frustrated Lewis pairs (FLP) catalyze the reduction of CO2 by ammonia borane (AB); specifically, we…”
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Theoretical Study of O–O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer by Bianco, Roberto, Hay, P. Jeffrey, Hynes, James T

“…The first key step in the oxidation of water to O2 by the oxidized species [(bpy)2(O)RuVORuV(O)(bpy)2]4+ of the Ru blue dimer is studied using density…”
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A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface. II. Time-Dependent Approach by Morita, Akihiro, Hynes, James T

“…Sum frequency generation (SFG) spectroscopy is a powerful experimental technique to probe surface structures. This paper presents a new theoretical mode of…”
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