Accelerated path-integral simulations using ring-polymer interpolation.

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Accelerated path-integral simulations using ring-polymer interpolation.

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2017 nî lūn-bûn

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2017年の論文

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2017年学术文章

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2017年学术文章

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2017年学术文章

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2017年学术文章

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2017年学术文章

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2017年學術文章

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2017年學術文章

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2017年學術文章

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Accelerated path-integral simulations using ring-polymer interpolation.

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Accelerated path-integral simulations using ring-polymer interpolation.

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label

Accelerated path-integral simulations using ring-polymer interpolation.

@en

Accelerated path-integral simulations using ring-polymer interpolation.

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Accelerated path-integral simulations using ring-polymer interpolation.

@en

Accelerated path-integral simulations using ring-polymer interpolation.

@nl

P1476

Accelerated path-integral simulations using ring-polymer interpolation

@en

P2093

Samuel J Buxton

http://www.w3.org/2001/XMLSchema#string

P2860

Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase

Competing quantum effects in the dynamics of a flexible water model.

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

On the short-time limit of ring polymer molecular dynamics.

The incorporation of quantum effects in enzyme kinetics modeling.

Dynamics and dissipation in enzyme catalysis

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.

Efficient stochastic thermostatting of path integral molecular dynamics.

An efficient ring polymer contraction scheme for imaginary time path integral simulations.

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations.

P304

224107

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P31

scholarly article

P356

10.1063/1.5006465

http://www.w3.org/2001/XMLSchema#string

P407

English

P433

http://www.w3.org/2001/XMLSchema#string

P478

147

http://www.w3.org/2001/XMLSchema#string

P50

Scott Habershon

Samuel J Buxton

P577

2017-12-01T00:00:00Z

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P698

29246050

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