(Q51965750)

19 April 2018

title

Optimization methods for finding minimum energy paths. (English)

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3

Graeme Henkelman

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author name string

Daniel Sheppard

series ordinal

1

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Rye Terrell

series ordinal

2

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language of work or name

English

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publication date

1 April 2008

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19 April 2018

Journal of Chemical Physics

published in

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volume

128

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issue

13

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page(s)

134106

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A doubly nudged elastic band method for finding transition states.

cites work

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String method for the study of rare events

21 January 2018

1 reference

Simplified and improved string method for computing the minimum energy paths in barrier-crossing events.

21 January 2018

1 reference

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

21 January 2018

1 reference

Structural relaxation made simple.

21 January 2018

1 reference

Methods of conjugate gradients for solving linear systems

21 January 2018

1 reference

Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

1 reference

Finding pathways between distant local minima

21 January 2018

1 reference

Comparison of double-ended transition state search methods.

21 January 2018

1 reference

Dynamics of lennard-jones clusters: A characterization of the activation-relaxation technique

21 January 2018

1 reference

Small Pd Clusters, up to the Tetramer At Least, Are Highly Mobile on the MgO(100) Surface

21 January 2018

1 reference

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

21 January 2018

1 reference

From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

Special points for Brillouin-zone integrations

21 January 2018

1 reference

A growing string method for determining transition states: comparison to the nudged elastic band and string methods

21 January 2018

1 reference

Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods

21 January 2018

1 reference

Quadratic string method for determining the minimum-energy path based on multiobjective optimization

21 January 2018

1 reference

Nudged elastic band method for finding minimum energy paths of transitions

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2841941

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19 April 2018

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