skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2];  [3];  [1]
  1. Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH, United Kingdom, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
  2. Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH, United Kingdom, Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
  3. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland, Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1421152
Grant/Contract Number:  
AC02-06CH11357; DEAC05-00OR22725
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Al-Hamdani, Yasmine S., Ma, Ming, Alfè, Dario, von Lilienfeld, O. Anatole, and Michaelides, Angelos. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. United States: N. p., 2015. Web. doi:10.1063/1.4921106.
Al-Hamdani, Yasmine S., Ma, Ming, Alfè, Dario, von Lilienfeld, O. Anatole, & Michaelides, Angelos. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. United States. doi:10.1063/1.4921106.
Al-Hamdani, Yasmine S., Ma, Ming, Alfè, Dario, von Lilienfeld, O. Anatole, and Michaelides, Angelos. Thu . "Communication: Water on hexagonal boron nitride from diffusion Monte Carlo". United States. doi:10.1063/1.4921106.
@article{osti_1421152,
title = {Communication: Water on hexagonal boron nitride from diffusion Monte Carlo},
author = {Al-Hamdani, Yasmine S. and Ma, Ming and Alfè, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos},
abstractNote = {},
doi = {10.1063/1.4921106},
journal = {Journal of Chemical Physics},
number = 18,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4921106

Citation Metrics:
Cited by: 27 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Porous boron nitride nanosheets for effective water cleaning
journal, April 2013

  • Lei, Weiwei; Portehault, David; Liu, Dan
  • Nature Communications, Vol. 4, Article No. 1777
  • DOI: 10.1038/ncomms2818

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Density?functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

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


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ab initio molecular-dynamics simulation of the liquid-metal�amorphous-semiconductor transition in germanium
journal, May 1994


Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001