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Title: Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water

Abstract

Here, the connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) andmore » for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3];  [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Stockholm Univ. (Sweden). Dept. of Physics and AlbaNova Univ. Center
  2. Univ. of Nottingham (United Kingdom). School of Chemistry
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford PULSE Inst.; Heidelberg Univ. (Germany). Interdisciplinary Center for Scientific Computing
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE; Swedish Research Council (SRC); Swedish National Infrastructure for Computing (SNIC); Leverhulme Trust
OSTI Identifier:
1438551
Grant/Contract Number:  
AC02-76SF00515; 2015-009559; RF-2014-231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Hydrogen bonding; Absorption spectroscopy; Density functional theory; X-rays; Molecular dynamics; Classical statistical mechanics; Absorption spectra; Emission spectra

Citation Formats

Zhovtobriukh, Iurii, Besley, Nicholas A., Fransson, Thomas, Nilsson, Anders, and Pettersson, Lars G. M. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water. United States: N. p., 2018. Web. doi:10.1063/1.5009457.
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Zhovtobriukh, Iurii, Besley, Nicholas A., Fransson, Thomas, Nilsson, Anders, & Pettersson, Lars G. M. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water. United States. https://doi.org/10.1063/1.5009457
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Zhovtobriukh, Iurii, Besley, Nicholas A., Fransson, Thomas, Nilsson, Anders, and Pettersson, Lars G. M. Sat . "Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water". United States. https://doi.org/10.1063/1.5009457. https://www.osti.gov/servlets/purl/1438551.
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@article{osti_1438551,
title = {Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water},
author = {Zhovtobriukh, Iurii and Besley, Nicholas A. and Fransson, Thomas and Nilsson, Anders and Pettersson, Lars G. M.},
abstractNote = {Here, the connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.},
doi = {10.1063/1.5009457},
journal = {Journal of Chemical Physics},
number = 14,
volume = 148,
place = {United States},
year = {Sat Apr 14 00:00:00 EDT 2018},
month = {Sat Apr 14 00:00:00 EDT 2018}
}
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https://doi.org/10.1063/1.5009457
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Figures / Tables:

FIG. 1 FIG. 1: X-ray emission spectra summed over all molecules in randomly selected PIMD snapshots and compared with the experimental spectrum from Ref. 11 (top). (Middle) XES spectrum for one bead of an opt-PBE-vdW snapshot containing 64 water molecules. (Bottom) XES spectrum computed for one bead of an MB-pol snapshot containingmore » 256 water molecules. A shift of 0.28 and 0.09 eV has been applied for opt-PBE-vdW and MB-pol, respectively, to align with the 1b2 feature in the experiment.« less
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Works referenced in this record:

Volume of supercooled water under pressure and the liquid-liquid critical point
journal, October 2010

  • Mishima, Osamu
  • The Journal of Chemical Physics, Vol. 133, Issue 14
  • DOI: 10.1063/1.3487999

Understanding the Structure Factor and Isothermal Compressibility of Ambient Water in Terms of Local Structural Environments
journal, September 2012

  • Overduin, S. D.; Patey, G. N.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 39
  • DOI: 10.1021/jp3075749

Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water"
journal, May 2005

On the representation of many-body interactions in water
journal, September 2015

  • Medders, Gregory R.; Götz, Andreas W.; Morales, Miguel A.
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4930194

Local Structure Analysis in $Ab$ $Initio$ Liquid Water
text, January 2015

The liquid–liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics
journal, January 2013

  • Palmer, Jeremy C.; Car, Roberto; Debenedetti, Pablo G.
  • Faraday Discussions, Vol. 167
  • DOI: 10.1039/c3fd00074e

On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures
journal, September 2011

  • Lange, Kathrin M.; Könnecke, René; Soldatov, Mikhail
  • Angewandte Chemie, Vol. 123, Issue 45
  • DOI: 10.1002/ange.201104161

Growth and collapse of structural patterns in the hydrogen bond network in liquid water
journal, May 1996

  • Shiratani, Eli; Sasai, Masaki
  • The Journal of Chemical Physics, Vol. 104, Issue 19
  • DOI: 10.1063/1.471475

High resolution X-ray emission spectroscopy of water and aqueous ions using the micro-jet technique
journal, November 2010

SpecSwap-RMC: a novel reverse Monte Carlo approach using a discrete set of local configurations and pre-computed properties
journal, February 2010

  • Leetmaa, Mikael; Wikfeldt, Kjartan Thor; Pettersson, Lars G. M.
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 13
  • DOI: 10.1088/0953-8984/22/13/135001

Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water
journal, April 2016

  • Singh, Rakesh S.; Biddle, John W.; Debenedetti, Pablo G.
  • The Journal of Chemical Physics, Vol. 144, Issue 14
  • DOI: 10.1063/1.4944986

X-ray and Electron Spectroscopy of Water
journal, April 2016

Vibrational spectroscopy of HOD in liquid D2O. III. Spectral diffusion, and hydrogen-bonding and rotational dynamics
journal, January 2003

  • Lawrence, C. P.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 118, Issue 1
  • DOI: 10.1063/1.1525802

Microscopic structure of water at elevated pressures and temperatures
journal, March 2013

  • Sahle, C. J.; Sternemann, C.; Schmidt, C.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 16
  • DOI: 10.1073/pnas.1220301110

Toward a universal water model: First principles simulations from the dimer to the liquid phase
preprint, January 2012

Water—The Most Anomalous Liquid
journal, April 2016

  • Pettersson, Lars Gunnar Moody; Henchman, Richard Humfry; Nilsson, Anders
  • Chemical Reviews, Vol. 116, Issue 13
  • DOI: 10.1021/acs.chemrev.6b00363

The structure of water; from ambient to deeply supercooled
journal, January 2015

Hydrogen bonds in liquid water studied by photoelectron spectroscopy
journal, March 2007

  • Winter, Bernd; Aziz, Emad F.; Hergenhahn, Uwe
  • The Journal of Chemical Physics, Vol. 126, Issue 12
  • DOI: 10.1063/1.2710792

The structural origin of anomalous properties of liquid water
journal, December 2015

  • Nilsson, Anders; Pettersson, Lars G. M.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9998

Resonant inelastic X-ray scattering of liquid water
journal, June 2013

  • Nilsson, Anders; Tokushima, Takashi; Horikawa, Yuka
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 188
  • DOI: 10.1016/j.elspec.2012.09.011

Erratum: “Nearest-neighbor oxygen distances in liquid water and ice observed by x-ray Raman based extended x-ray absorption fine structure” [J. Chem. Phys. 127 , 174504 (2007)]
journal, February 2008

  • Bergmann, Uwe; Cicco, Andrea Di; Wernet, Philippe
  • The Journal of Chemical Physics, Vol. 128, Issue 8
  • DOI: 10.1063/1.2828190

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
journal, December 2017

  • Reddy, Sandeep K.; Moberg, Daniel R.; Straight, Shelby C.
  • The Journal of Chemical Physics, Vol. 147, Issue 24
  • DOI: 10.1063/1.5006480

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Understanding water’s anomalies with locally favoured structures
journal, April 2014

  • Russo, John; Tanaka, Hajime
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4556

Diffraction and IR/Raman data do not prove tetrahedral water
journal, August 2008

  • Leetmaa, Mikael; Wikfeldt, Kjartan Thor; Ljungberg, Mathias P.
  • The Journal of Chemical Physics, Vol. 129, Issue 8
  • DOI: 10.1063/1.2968550

Unified description of temperature-dependent hydrogen-bond rearrangements in liquid water
journal, September 2005

  • Smith, J. D.; Cappa, C. D.; Wilson, K. R.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 40
  • DOI: 10.1073/pnas.0506899102

Chemical accuracy for the van der Waals density functional
preprint, January 2009

Diffusive dynamics during the high-to-low density transition in amorphous ice
journal, June 2017

  • Perakis, Fivos; Amann-Winkel, Katrin; Lehmkühler, Felix
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 31
  • DOI: 10.1073/pnas.1705303114

Reply to Soper et al.: Fluctuations in water around a bimodal distribution of local hydrogen-bonded structural motifs
journal, March 2010

  • Huang, C.; Wikfeldt, K. T.; Tokushima, T.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 12
  • DOI: 10.1073/pnas.0913504107

Disentangling Structural Information From Core-level Excitation Spectra
text, January 2017

Temperature Dependence of the Near-Edge Spectrum of Water
journal, December 2011

  • Pylkkänen, Tuomas; Sakko, Arto; Hakala, Mikko
  • The Journal of Physical Chemistry B, Vol. 115, Issue 49
  • DOI: 10.1021/jp2015462

Entropy-driven liquid–liquid separation in supercooled water
journal, October 2012

  • Holten, V.; Anisimov, M. A.
  • Scientific Reports, Vol. 2, Issue 1
  • DOI: 10.1038/srep00713

X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks
journal, December 2017

  • Takahashi, Osamu; Ljungberg, Mathias P.; Pettersson, Lars G. M.
  • The Journal of Physical Chemistry B, Vol. 121, Issue 49
  • DOI: 10.1021/acs.jpcb.7b09262

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Direct SCF direct static-exchange calculations of electronic spectra
journal, October 1997

  • �gren, Hans; Carravetta, Vincenzo; Vahtras, Olav
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
  • DOI: 10.1007/s002140050234

Palmer et al. reply
journal, March 2016

  • Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang
  • Nature, Vol. 531, Issue 7593
  • DOI: 10.1038/nature16540

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
journal, February 2015

  • Medders, Gregory R.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/ct501131j

Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature
journal, June 2014

  • Sellberg, J. A.; Huang, C.; McQueen, T. A.
  • Nature, Vol. 510, Issue 7505
  • DOI: 10.1038/nature13266

Improved simulation of liquid water by molecular dynamics
journal, February 1974

  • Stillinger, Frank H.; Rahman, Aneesur
  • The Journal of Chemical Physics, Vol. 60, Issue 4
  • DOI: 10.1063/1.1681229

Inner-shell spectroscopy by the Gaussian and augmented plane wave method
journal, January 2007

  • Iannuzzi, Marcella; Hutter, J?rg
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 13
  • DOI: 10.1039/b615522g

Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties
journal, February 2008

Temperature Dependence of Inhomogeneous Broadening:  On the Meaning of Isosbestic Points
journal, October 2005

  • Geissler, Phillip L.
  • Journal of the American Chemical Society, Vol. 127, Issue 42
  • DOI: 10.1021/ja0545214

Vibrational spectroscopy of HOD in liquid D2O. VII. Temperature and frequency dependence of the OH stretch lifetime
journal, August 2003

  • Lawrence, C. P.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 119, Issue 7
  • DOI: 10.1063/1.1591178

Spatially inhomogeneous bimodal inherent structure of simulated liquid water
journal, January 2011

  • Wikfeldt, K. T.; Nilsson, A.; Pettersson, L. G. M.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 44
  • DOI: 10.1039/c1cp22076d

Metastability and no criticality
journal, March 2016

Raman spectroscopic study of the effects of dissolved NaCl on water structure
journal, September 2012

Surface structure of thin ice films
journal, September 2004

Functional dependence of core-excitation energies
journal, December 2004

  • Takahashi, Osamu; Pettersson, Lars G. M.
  • The Journal of Chemical Physics, Vol. 121, Issue 21
  • DOI: 10.1063/1.1809610

Ultrafast infrared spectroscopy probes hydrogen-bonding dynamics in liquid water
journal, February 2003

Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales
journal, November 2007

The relationship between liquid, supercooled and glassy water
journal, November 1998

  • Mishima, Osamu; Stanley, H. Eugene
  • Nature, Vol. 396, Issue 6709
  • DOI: 10.1038/24540

Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section
journal, July 2014

  • Sellberg, Jonas A.; Kaya, Sarp; Segtnan, Vegard H.
  • The Journal of Chemical Physics, Vol. 141, Issue 3
  • DOI: 10.1063/1.4890035

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

  • Abascal, J. L. F.; Vega, C.
  • The Journal of Chemical Physics, Vol. 123, Issue 23
  • DOI: 10.1063/1.2121687

Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy
journal, June 2005

Local structure analysis in ab initio liquid water
journal, July 2015

Coherent excitation of vibrational wave functions observed in core hole decay spectra of O2, N2 and CO
journal, April 1994

  • Neeb, M.; Rubensson, J. -E.; Biermann, M.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 67, Issue 2
  • DOI: 10.1016/0368-2048(93)02050-v

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II
journal, June 2013

  • Limmer, David T.; Chandler, David
  • The Journal of Chemical Physics, Vol. 138, Issue 21
  • DOI: 10.1063/1.4807479

Raman spectra and structure of water from -10 to 90.deg.
journal, June 1974

  • Scherer, James R.; Go, Man K.; Kint, Saima
  • The Journal of Physical Chemistry, Vol. 78, Issue 13
  • DOI: 10.1021/j100606a013

Vibrational spectroscopy of HOD in liquid D2O. VI. Intramolecular and intermolecular vibrational energy flow
journal, July 2003

  • Lawrence, C. P.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 119, Issue 3
  • DOI: 10.1063/1.1582173

Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point
text, January 2012

Dynamics of the OH group and the electronic structure of liquid alcohols
journal, September 2014

  • Schreck, Simon; Pietzsch, Annette; Kunnus, Kristjan
  • Structural Dynamics, Vol. 1, Issue 5
  • DOI: 10.1063/1.4897981

Liquid-liquid transition in ST2 water
journal, December 2012

  • Liu, Yang; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z.
  • The Journal of Chemical Physics, Vol. 137, Issue 21
  • DOI: 10.1063/1.4769126

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
journal, February 2013

  • Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4790861

Maxima in the thermodynamic response and correlation functions of deeply supercooled water
journal, December 2017

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
text, January 2016

  • Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.34300

Semiclassical description of nuclear dynamics in x-ray emission of water
journal, December 2010

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
journal, May 2016

  • Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars
  • Chemical Reviews, Vol. 116, Issue 13
  • DOI: 10.1021/acs.chemrev.5b00644

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014

  • Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5004115

Entropy-driven liquid-liquid separation in supercooled water
text, January 2012

Quantum Chemical Calculations of X-ray Emission Spectroscopy
journal, September 2014

  • Wadey, Jack D.; Besley, Nicholas A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct500566k

X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model
journal, January 2006

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) †
journal, December 2008

  • Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 50
  • DOI: 10.1021/jp801738f

Energetics of Hydrogen Bond Network Rearrangements in Liquid Water
journal, October 2004

Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol
journal, April 2017

  • Ljungberg, M. P.; Zhovtobriukh, I.; Takahashi, O.
  • The Journal of Chemical Physics, Vol. 146, Issue 13
  • DOI: 10.1063/1.4979656

Metastable liquid–liquid transition in a molecular model of water
journal, June 2014

  • Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang
  • Nature, Vol. 510, Issue 7505
  • DOI: 10.1038/nature13405

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs
journal, July 2008

Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
journal, January 2001

  • Norman, Patrick; Bishop, David M.; Jo̸rgen Aa. Jensen, Hans
  • The Journal of Chemical Physics, Vol. 115, Issue 22
  • DOI: 10.1063/1.1415081

X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations
journal, May 2008

  • Iannuzzi, Marcella
  • The Journal of Chemical Physics, Vol. 128, Issue 20
  • DOI: 10.1063/1.2928842

Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water
journal, July 2009

  • Odelius, Michael
  • The Journal of Physical Chemistry A, Vol. 113, Issue 29
  • DOI: 10.1021/jp903096k

Phase behaviour of metastable water
journal, November 1992

  • Poole, Peter H.; Sciortino, Francesco; Essmann, Ulrich
  • Nature, Vol. 360, Issue 6402
  • DOI: 10.1038/360324a0

Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
journal, December 1993

Nuclear dynamics and spectator effects in resonant inelastic soft x-ray scattering of gas-phase water molecules
journal, April 2012

  • Weinhardt, Lothar; Benkert, Andreas; Meyer, Frank
  • The Journal of Chemical Physics, Vol. 136, Issue 14
  • DOI: 10.1063/1.3702644

Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations
journal, September 2017

Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C
journal, August 1976

  • Speedy, R. J.; Angell, C. A.
  • The Journal of Chemical Physics, Vol. 65, Issue 3
  • DOI: 10.1063/1.433153

Chemical accuracy for the van der Waals density functional
journal, December 2009

  • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
  • DOI: 10.1088/0953-8984/22/2/022201

Water: A Tale of Two Liquids
journal, April 2016

Nearest-neighbor oxygen distances in liquid water and ice observed by x-ray Raman based extended x-ray absorption fine structure
journal, November 2007

  • Bergmann, Uwe; Di Cicco, Andrea; Wernet, Philippe
  • The Journal of Chemical Physics, Vol. 127, Issue 17
  • DOI: 10.1063/1.2784123

Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering
journal, October 2010

  • Huang, Congcong; Weiss, T. M.; Nordlund, D.
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3495974

Spectroscopic probing of local hydrogen-bonding structures in liquid water
journal, February 2002

Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water
journal, June 2011

  • Wikfeldt, K. T.; Huang, C.; Nilsson, A.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3594545

The Dalton quantum chemistry program system: The Dalton program
journal, September 2013

  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3
  • DOI: 10.1002/wcms.1172

X-ray absorption signatures of the molecular environment in water and ice
text, January 2009

High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs
journal, March 2010

  • Tokushima, Takashi; Harada, Yoshihisa; Horikawa, Yuka
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3
  • DOI: 10.1016/j.elspec.2010.02.008

Polarization dependent resonant x-ray emission spectroscopy of D 2 O and H 2 O water: Assignment of the local molecular orbital symmetry
journal, January 2012

  • Pettersson, Lars G. M.; Nilsson, Anders
  • The Journal of Chemical Physics, Vol. 136, Issue 4
  • DOI: 10.1063/1.3678443

Decompression-induced melting of ice IV and the liquid–liquid transition in water
journal, March 1998

  • Mishima, Osamu; Stanley, H. Eugene
  • Nature, Vol. 392, Issue 6672
  • DOI: 10.1038/32386

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
journal, March 2010

  • Leetmaa, M.; Ljungberg, M. P.; Lyubartsev, A.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3
  • DOI: 10.1016/j.elspec.2010.02.004

On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures
journal, September 2011

  • Lange, Kathrin M.; Könnecke, René; Soldatov, Mikhail
  • Angewandte Chemie International Edition, Vol. 50, Issue 45
  • DOI: 10.1002/anie.201104161

X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view
journal, March 2010

  • Nilsson, A.; Nordlund, D.; Waluyo, I.
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  • DOI: 10.1016/j.elspec.2010.02.005

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  • DOI: 10.1073/pnas.1006599107

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  • DOI: 10.1063/1.4973546

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  • DOI: 10.1038/ncomms2459

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  • DOI: 10.1080/00268971003762134

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  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

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  • Nibbering, Erik T. J.; Elsaesser, Thomas
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  • DOI: 10.1021/cr020694p

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  • Kühne, Thomas D.; Khaliullin, Rustam Z.
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  • DOI: 10.1021/ja411161a

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  • DOI: 10.1038/srep00474

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  • DOI: 10.1063/1.3643333

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  • DOI: 10.1139/v92-079

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  • DOI: 10.1063/1.4905603

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  • DOI: 10.1073/pnas.0904743106

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  • DOI: 10.1063/1.4808355

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  • DOI: 10.1021/jp912208v

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  • DOI: 10.1021/jp030263q

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  • Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa.
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  • DOI: 10.1063/1.2107627

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  • Gilberg, E.; Hanus, M. J.; Foltz, B.
  • The Journal of Chemical Physics, Vol. 76, Issue 10
  • DOI: 10.1063/1.442858

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  • Ljungberg, M. P.; Pettersson, L. G. M.; Nilsson, A.
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  • DOI: 10.1063/1.3533956

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  • Kauczor, Joanna; Norman, Patrick
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 6
  • DOI: 10.1021/ct500114m

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  • Soper, A. K.; Teixeira, J.; Head-Gordon, T.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 12
  • DOI: 10.1073/pnas.0912158107

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  • Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
  • DOI: 10.1021/jz3017733

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  • Head-Gordon, Teresa; Rick, Steven W.
  • Phys. Chem. Chem. Phys., Vol. 9, Issue 1
  • DOI: 10.1039/b614742a

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  • Smith, Jared D.; Cappa, Christopher D.; Messer, Benjamin M.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 40
  • DOI: 10.1021/jp063661c
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