Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations

No abstract is available for this paper.

• Publication year

  2018

• Venue

  Frontiers of Physics

• Publication date

  2018-02-01

• Fields of study

  Materials Science, Physics, Chemistry

• Identifiers
  DOI 10.1007/S11467-017-0700-Z
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Vibrational Spectroscopy and Dynamics of Water.

  2016cited by this paper
• Water-The Most Anomalous Liquid.

  2016cited by this paper
• Requirements of first-principles calculations of X-ray absorption spectra of liquid water.

  2016cited by this paper
• X-ray and Electron Spectroscopy of Water.

  2016cited by this paper
• Water: A Tale of Two Liquids

  2016cited by this paper
• X-ray and Neutron Scattering of Water.

  2016cited by this paper
• X-ray absorption of liquid water studied by advanced ab initio methods

  2016cited by this paper
• X-ray emission spectroscopy of bulk liquid water in "no-man's land".

  2015cited by this paper
• The structural origin of anomalous properties of liquid water

  2015cited by this paper
• Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature

  2014cited by this paper
• Comparison of x-ray absorption spectra between water and ice: new ice data with low pre-edge absorption cross-section.

  2014cited by this paper
• Metastable liquid–liquid transition in a molecular model of water

  2014cited by this paper
• The Radial Distribution Functions of Water as Derived from Radiation Total Scattering Experiments: Is There Anything We Can Say for Sure?

  2013cited by this paper
• Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range.

  2013cited by this paper
• Nuclear dynamics and spectator effects in resonant inelastic soft x-ray scattering of gas-phase water molecules.

  2012cited by this paper
• Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics

  2012cited by this paper
• X-ray emission from pure and dilute H2O and D2O in a liquid microjet : Hydrogen bonds and nuclear dynamics

  2012cited by this paper
• Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice

  2012cited by this paper
• Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water

  2012cited by this paper
• Theoretical optical and x-ray spectra of liquid and solid H 2 O

  2011cited by this paper
• Ultrafast 2D IR anisotropy of water reveals reorientation during hydrogen-bond switching.

  2011cited by this paper
• High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs

  2010cited by this paper
• Resonant x-ray emission spectroscopy of liquid water: novel instrumentation, high resolution, and the "map" approach

  2010cited by this paper
• Theoretical Approximations to X-Ray Absorption Spectroscopy of Liquid Water and Ice

  2010cited by this paper
• Topological hydrogen-bond definition to characterize the structure and dynamics of liquid water.

  2010cited by this paper
• Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering.

  2010cited by this paper
• X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view

  2010cited by this paper
• Vibrational spectroscopy as a probe of structure and dynamics in liquid water.

  2010cited by this paper
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

  2009cited by this paper
• Kinetics of hydrogen-bond rearrangements in bulk water.

  2009cited by this paper
• Molecular dynamics simulations of fine structure in oxygen K-edge x-ray emission spectra of liquid water and ice

  2009cited by this paper
• Information content in O[1s] K-edge X-ray emission spectroscopy of liquid water.

  2009cited by this paper
• X-ray absorption signatures of the molecular environment in water and ice.

  2009cited by this paper
• Sensitivity of x-ray absorption spectroscopy to hydrogen bond topology

  2009cited by this paper
• Nuclear quantum effects in water.

  2008cited by this paper
• Water as an active constituent in cell biology.

  2008cited by this paper
• Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water.

  2008cited by this paper
• Isotope and temperature effects in liquid water probed by x-ray absorption and resonant x-ray emission spectroscopy.

  2008cited by this paper
• High resolution X-ray emission spectroscopy of liquid water : The observation of two structural motifs

  2008cited by this paper
• Quantum effects in liquid water from an ab initio-based polarizable force field.

  2007cited by this paper
• Hydrogen bonding definitions and dynamics in liquid water.

  2007cited by this paper
• Using heat capacity and compressibility to choose among two-state models of liquid water.

  2007cited by this paper
• Predictions of the Properties of Water from First Principles

  2007cited by this paper
• Structural correlations and motifs in liquid water at selected temperatures: ab initio and empirical model predictions.

  2006cited by this paper
• Probing the local structure of liquid water by X-ray absorption spectroscopy.

  2006cited by this paper
• A quantitative account of quantum effects in liquid water.

  2006cited by this paper
• X-ray absorption spectra of water from first principles calculations.

  2006cited by this paper
• Tetrahedral structure or chains for liquid water.

  2006cited by this paper
• Unified description of temperature-dependent hydrogen-bond rearrangements in liquid water.

  2005cited by this paper
• Hydrogen bonds in liquid water are broken only fleetingly.

  2005cited by this paper
• Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 °C

  2005cited by this paper
• Ultrafast core-hole-induced dynamics in water probed by x-ray emission spectroscopy.

  2005cited by this paper
• Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water.

  2004cited by this paper
• Ultrafast molecular dissociation of water in ice.

  2004cited by this paper
• Effects of equilibrium H-bond distance and angle changes on Raman intensities from water.

  2004cited by this paper
• Local structures of liquid water studied by x-ray emission spectroscopy

  2004cited by this paper
• Neutron diffraction studies of the structure of water at ambient temperatures, revisited [a review of past developments and current problems]

  2004cited by this paper
• The Structure of the First Coordination Shell in Liquid Water

  2004cited by this paper
• Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water

  2003cited by this paper
• Water structure from scattering experiments and simulation.

  2002cited by this paper
• A reappraisal of what we have learnt during three decades of computer simulations on water

  2002cited by this paper
• X-ray emission spectroscopy of hydrogen bonding and electronic structure of liquid water.

  2002cited by this paper
• Water clusters: Untangling the mysteries of the liquid, one molecule at a time

  2001cited by this paper
• Simple physical model of liquid water

  2000cited by this paper
• What can x-ray scattering tell us about the radial distribution functions of water?

  2000cited by this paper
• Structural change in D2O water as a function of temperature: the isochoric temperature derivative function for neutron diffraction

  2000cited by this paper
• The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa

  2000cited by this paper
• Nos&Hoover chains: The canonical ensemble via continuous dynamics

  1999cited by this paper
• DYNAMICS OF LOCAL SUBSTRUCTURES IN WATER OBSERVED BY ULTRAFAST INFRARED HOLE BURNING

  1998cited by this paper
• The quest for the structure of water and aqueous solutions

  1997cited by this paper
• Structure of water under subcritical and supercritical conditions studied by solution X-ray diffraction

  1997cited by this paper
• Hydrogen-bond kinetics in liquid water

  1996cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996cited by this paper
• Integral properties of channel interference in resonant X-ray scattering

  1996cited by this paper
• A neutron scattering study of liquid D2O under pressure and at various temperatures

  1995cited by this paper
• Coherent excitation of vibrational wave functions observed in core hole decay spectra of O2, N2 and CO

  1994cited by this paper
• Properties of liquid water : origin of the density anomalies

  1994cited by this paper
• Water above its boiling point: Study of the temperature and density dependence of the partial pair correlation functions. I. Neutron diffraction experiment

  1994cited by this paper
• Efficient pseudopotentials for plane-wave calculations.

  1991cited by this paper
• Generalized norm-conserving pseudopotentials.

  1989cited by this paper
• Canonical dynamics: Equilibrium phase-space distributions.

  1985cited by this paper
• Unified approach for molecular dynamics and density-functional theory.

  1985cited by this paper
• A unified formulation of the constant temperature molecular dynamics methods

  1984cited by this paper
• Norm-Conserving Pseudopotentials

  1979cited by this paper
• Self-Consistent Equations Including Exchange and Correlation Effects

  1965cited by this paper
• A X-Ray Analysis of the Structure of Water.

  1938cited by this paper
• A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

  1933cited by this paper

• Translational and rotational dynamics of high and low density TIP4P/2005 water.

  2019cites this paper
• Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water.

  2018cites this paper
• Molecular-scale processes affecting growth rates of ice at moderate supercooling

  2018cites this paper
• Molecular-scale processes affecting growth rates of ice at moderate supercooling

  2018cites this paper