(Q49107597)

18 February 2018

title

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections. (English)

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author name string

Zhonghua Ma

series ordinal

1

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Yanli Zhang

series ordinal

2

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Mark E Tuckerman

series ordinal

3

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language of work or name

English

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publication date

1 July 2012

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18 February 2018

Journal of Chemical Physics

published in

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volume

137

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issue

4

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page(s)

044506

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Towards an assessment of the accuracy of density functional theory for first principles simulations of water

cites work

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21 January 2018

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21 January 2018

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21 January 2018

1 reference

Constant pressure ab initio molecular dynamics with discrete variable representation basis sets.

21 January 2018

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Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.

21 January 2018

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Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

21 January 2018

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Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach.

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Topological hydrogen-bond definition to characterize the structure and dynamics of liquid water.

21 January 2018

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

21 January 2018

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Two exchange-correlation functionals compared for first-principles liquid water

21 January 2018

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

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4736712

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18 February 2018

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18 February 2018