(Q53611075)

16 May 2018

title

Quantum diffusion in liquid water from ring polymer molecular dynamics. (English)

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16 May 2018

author

David Manolopoulos

series ordinal

2

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16 May 2018

author name string

Thomas F Miller

series ordinal

1

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16 May 2018

language of work or name

English

0 references

publication date

1 October 2005

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16 May 2018

Journal of Chemical Physics

published in

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16 May 2018

volume

123

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16 May 2018

issue

15

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16 May 2018

page(s)

154504

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16 May 2018

Comparison of simple potential functions for simulating liquid water

cites work

1 reference

The missing term in effective pair potentials

21 January 2018

1 reference

A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.

21 January 2018

1 reference

From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model.

21 January 2018

1 reference

Static and dynamic quantum effects in molecular liquids: a linearized path integral description of water

21 January 2018

1 reference

Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics

21 January 2018

1 reference

Chemical reaction rates from ring polymer molecular dynamics.

21 January 2018

1 reference

Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

21 January 2018

1 reference

Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems

21 January 2018

1 reference

Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids

21 January 2018

1 reference

DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.

21 January 2018

1 reference

A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

21 January 2018

1 reference

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

21 January 2018

1 reference

Quantum and classical relaxation rates from classical simulations

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions

21 January 2018

1 reference

Configurational entropy and diffusivity of supercooled water

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2074967

1 reference

16 May 2018

release_53rlismapjbw3dmru5r3yeiosm

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/53rlismapjbw3dmru5r3yeiosm

mapped directly with Wikidata item

24 November 2022

based on heuristic

1 reference

16 May 2018