Anomalous Nuclear Quantum Effects in Ice

Pamuk, B.; Soler, J. M.; Ramírez, R.; Herrero, C. P.; Stephens, P. W.; Allen, P. B.; Fernández-Serra, M. -V.

doi:10.1103/PhysRevLett.108.193003

Title: Anomalous Nuclear Quantum Effects in Ice

Authors:: Pamuk, B.; Soler, J. M.; Ramírez, R.; Herrero, C. P.; Stephens, P. W.; Allen, P. B.; Fernández-Serra, M. -V.

Publication Date:: Wed May 09 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1098907

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 108 Journal Issue: 19; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Pamuk, B., Soler, J. M., Ramírez, R., Herrero, C. P., Stephens, P. W., Allen, P. B., and Fernández-Serra, M. -V. Anomalous Nuclear Quantum Effects in Ice.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevLett.108.193003.

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                    Pamuk, B., Soler, J. M., Ramírez, R., Herrero, C. P., Stephens, P. W., Allen, P. B., & Fernández-Serra, M. -V. Anomalous Nuclear Quantum Effects in Ice.  United States.  https://doi.org/10.1103/PhysRevLett.108.193003

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                    Pamuk, B., Soler, J. M., Ramírez, R., Herrero, C. P., Stephens, P. W., Allen, P. B., and Fernández-Serra, M. -V. Wed .  
"Anomalous Nuclear Quantum Effects in Ice".  United States.  https://doi.org/10.1103/PhysRevLett.108.193003.

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@article{osti_1098907,

  title        = {Anomalous Nuclear Quantum Effects in Ice},

  author       = {Pamuk, B. and Soler, J. M. and Ramírez, R. and Herrero, C. P. and Stephens, P. W. and Allen, P. B. and Fernández-Serra, M. -V.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.108.193003},

  journal      = {Physical Review Letters},

  number       = 19,

  volume       = 108,

  place        = {United States},

  year         = {Wed May 09 00:00:00 EDT 2012},

  month        = {Wed May 09 00:00:00 EDT 2012}

}

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Title: Anomalous Nuclear Quantum Effects in Ice

Citation Formats

Precise representation of volume properties of water at one atmosphere journal, January 1967

Generalized Gradient Approximation Made Simple journal, October 1996

Isotope Effects in the Lattice Constant and Thermal Expansion of Ne 20 and Ne 22 Single Crystals journal, September 1968

Quantum path integral simulation of isotope effects in the melting temperature of ice Ih journal, October 2010

Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field journal, October 2009

Lattice constants and thermal expansion of H 2 O and D 2 O Ice I h between 10 and 265 K. Addendum journal, January 2012

Quantum nature of the hydrogen bond journal, April 2011

The SIESTA method for ab initio order- N materials simulation journal, March 2002

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water journal, February 2008

Self-consistent order- N density-functional calculations for very large systems journal, April 1996

Electrons and Hydrogen-Bond Connectivity in Liquid Water journal, January 2006

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals journal, August 2011

Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials journal, September 2011

Density, structure, and dynamics of water: The effect of van der Waals interactions journal, January 2011

Van der Waals Density Functional for General Geometries journal, June 2004

Phase transition in KOH-doped hexagonal ice journal, October 1982

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal, August 2009

Competing quantum effects in the dynamics of a flexible water model journal, July 2009

Comment on “Generalized Gradient Approximation Made Simple” journal, January 1998

Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies journal, October 2004

Korrelation von O*H-Streckfrequenzen und O*H{ctdot};O-Wasserstoffbrückenlängenin Mineralen journal, January 1999

Quantum Differences between Heavy and Light Water journal, August 2008

Nuclear Quantum Effects in Water journal, July 2008

The equilibrium low‐temperature structure of ice journal, January 1985

Zero-point and isotope shifts: Relation to thermal shifts journal, September 1994

Precise representation of volume properties of water at one atmosphere
journal, January 1967

Generalized Gradient Approximation Made Simple
journal, October 1996

Isotope Effects in the Lattice Constant and Thermal Expansion of ${}^{20}{Ne}$ and ${}^{22}{Ne}$ Single Crystals
journal, September 1968

Quantum path integral simulation of isotope effects in the melting temperature of ice Ih
journal, October 2010

Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field
journal, October 2009

Lattice constants and thermal expansion of H ₂ O and D ₂ O Ice I h between 10 and 265 K. Addendum
journal, January 2012

Quantum nature of the hydrogen bond
journal, April 2011

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water
journal, February 2008

Self-consistent order- $N$ density-functional calculations for very large systems
journal, April 1996

Electrons and Hydrogen-Bond Connectivity in Liquid Water
journal, January 2006

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011

Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials
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Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011

Van der Waals Density Functional for General Geometries
journal, June 2004

Phase transition in KOH-doped hexagonal ice
journal, October 1982

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009

Competing quantum effects in the dynamics of a flexible water model
journal, July 2009

Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998

Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies
journal, October 2004

Korrelation von OH-Streckfrequenzen und OH{ctdot};O-Wasserstoffbrückenlängenin Mineralen
journal, January 1999

Quantum Differences between Heavy and Light Water
journal, August 2008

Nuclear Quantum Effects in Water
journal, July 2008

The equilibrium low‐temperature structure of ice
journal, January 1985

Zero-point and isotope shifts: Relation to thermal shifts
journal, September 1994