Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like-Reference-Cited by-同舟云学术

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

Published:2011-08-01 Issue:48 Volume:115 Page:14149-14160
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Møgelhøj Andreas¹²,Kelkkanen André K.¹,Wikfeldt K. Thor³,Schiøtz Jakob⁴,Mortensen Jens Jørgen¹,Pettersson Lars G. M.³,Lundqvist Bengt I.¹⁵,Jacobsen Karsten W.¹,Nilsson Anders²,Nørskov Jens K.¹²⁶

Affiliation:

1. Center for Atomic-Scale Materials Design (CAMD), Department, of Physics, Building 307, Nano DTU, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark

2. Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, Menlo Park, California 94025, United States

3. Department of Physics, AlbaNova, Stockholm University, SE-106 91 Stockholm, Sweden

4. Center for Individual Nanoparticle Functionality (CINF), Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark

5. Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden

6. Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp2040345

Reference135 articles.

1. The Structure of the First Coordination Shell in Liquid Water

2. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

3. Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water"

4. Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water

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